Diff of the two buildlogs: -- --- b1/build.log 2025-11-07 12:58:32.314283538 +0000 +++ b2/build.log 2025-11-07 14:01:13.754740673 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Thu Nov 6 22:14:55 -12 2025 -I: pbuilder-time-stamp: 1762510495 +I: Current time: Fri Dec 11 09:22:27 +14 2026 +I: pbuilder-time-stamp: 1796930547 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/forky-reproducible-base.tgz] I: copying local configuration @@ -29,53 +29,85 @@ dpkg-source: info: applying detect_mpi.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3363489/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/566072/tmp/hooks/D01_modify_environment starting +debug: Running on codethink03-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Dec 10 19:26 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/566072/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/566072/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='forky' - HOME='/root' - HOST_ARCH='arm64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="3" [2]="3" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.3.3(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 nocheck' + DIRSTACK=() + DISTRIBUTION=forky + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='5cdba4cea30f4796bf8f668123956b85' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3363489' - PS1='# ' - PS2='> ' + INVOCATION_ID=6c0446fb5e1b4f3387890cb67bf95c28 + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=566072 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.RrZpRZZ0/pbuilderrc_9fBG --distribution forky --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.RrZpRZZ0/b1 --logfile b1/build.log nwchem_7.3.0-1.dsc' - SUDO_GID='109' - SUDO_HOME='/var/lib/jenkins' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.RrZpRZZ0/pbuilderrc_GSMl --distribution forky --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.RrZpRZZ0/b2 --logfile b2/build.log nwchem_7.3.0-1.dsc' + SUDO_GID=109 + SUDO_HOME=/var/lib/jenkins + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink04-arm64 6.12.48+deb13-cloud-arm64 #1 SMP Debian 6.12.48-1 (2025-09-20) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.12.48+deb13-cloud-arm64 #1 SMP Debian 6.12.48-1 (2025-09-20) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 10 12:30 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3363489/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 10 2025 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/566072/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -288,7 +320,7 @@ Get: 139 http://deb.debian.org/debian forky/main arm64 python3.13-dev arm64 3.13.9-1 [504 kB] Get: 140 http://deb.debian.org/debian forky/main arm64 python3-dev arm64 3.13.7-1 [26.1 kB] Get: 141 http://deb.debian.org/debian forky/main arm64 libscalapack-mpich-dev arm64 2.2.2-1 [11.1 kB] -Fetched 117 MB in 1s (117 MB/s) +Fetched 117 MB in 1s (107 MB/s) Preconfiguring packages ... Selecting previously unselected package libexpat1:arm64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19964 files and directories currently installed.) @@ -751,8 +783,8 @@ Setting up tzdata (2025b-5) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri Nov 7 10:16:44 UTC 2025. -Universal Time is now: Fri Nov 7 10:16:44 UTC 2025. +Local time is now: Thu Dec 10 19:26:38 UTC 2026. +Universal Time is now: Thu Dec 10 19:26:38 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -898,7 +930,11 @@ Solving dependencies... 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/nwchem-7.3.0/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../nwchem_7.3.0-1_source.changes +I: user script /srv/workspace/pbuilder/566072/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for forky +I: user script /srv/workspace/pbuilder/566072/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/nwchem-7.3.0/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../nwchem_7.3.0-1_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.3.0-1 dpkg-buildpackage: info: source distribution unstable @@ -921,25 +957,25 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -cp util_module_avail_F.begin ../util/util_module_avail.F -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "# Request modules from user: pnnl" >> nwchem_config.h +cp util_module_avail_F.begin ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG -echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo "CONFIG_LIBS = " >> nwchem_config.h +echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG @@ -9174,22 +9210,22 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> nwchem_config.h for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h +cp util_module_avail_F.begin ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo The following subdirectories are built: >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h +for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG @@ -9209,26 +9245,26 @@ `hostname` at `date` > nwchem_config.h echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h cp census.skeleton ../stubs.F -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done +cp util_module_avail_F.begin ../util/util_module_avail.F echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG +for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG @@ -9248,8 +9284,8 @@ ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 -Making libraries in include test -d /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64 +Making libraries in include make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/include' test -d /build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64 ./util/util_nwchem_version.bash @@ -10740,9 +10776,9 @@ Compiling bas_contrib.F... Compiling bas_checksum.F... Compiling basisP.F... -Compiling bas_blas.F... Compiling bas_blasP.F... Compiling bas_vec_info.F... +Compiling bas_blas.F... bas_checksum.F:45:43: 44 | call checksum_update(ltob, bas_spherical(basis)) @@ -10796,8 +10832,8 @@ Compiling geom_checksum.F... Compiling geom_print_ecce.F... Compiling geom_freeze.F... -Compiling geom_getsym.F... Compiling geom_fragment.F... +Compiling geom_getsym.F... geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -10834,22 +10870,6 @@ 27 | integer ncenter_before_auto | ^~~~~~~~~~~~~~~~~~~ note: 'ncenter_before_auto' was declared here -geom_input.F:367:57: - - 253 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) - | 2 -...... - 367 | if (.not.rtdb_put(rtdb,'geom:istart',MT_INT,1,istart)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -geom_input.F:770:11: - - 730 | if (rtdb_get(rtdb, 'qcharge', MT_DBL, 1, qcharge)) then - | 2 -...... - 770 | D dont_verifygeom)) dont_verifygeom=.false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_driver_utils.F:173:10: 173 | if (err .gt. err1) then @@ -10890,7 +10910,22 @@ 36 | double precision err1, xmax, xmax1 | ^~~~~ note: 'xmax1' was declared here -Compiling geom_hnd.F... +geom_input.F:367:57: + + 253 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) + | 2 +...... + 367 | if (.not.rtdb_put(rtdb,'geom:istart',MT_INT,1,istart)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +geom_input.F:770:11: + + 730 | if (rtdb_get(rtdb, 'qcharge', MT_DBL, 1, qcharge)) then + | 2 +...... + 770 | D dont_verifygeom)) dont_verifygeom=.false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom.F:1108:11: 1104 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -10915,6 +10950,7 @@ 3378 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling geom_hnd.F... geom_hnd.F:4619:12: 4618 | 120 DO 260 NR=1,N2 @@ -11084,22 +11120,14 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/inp' Making libraries in input make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/input' -Compiling input_mem.F... Compiling input_parse.F... +Compiling input_mem.F... Compiling memory_input.F... Compiling input_set.F... Compiling input_title.F... Compiling get_inp_file.F... Compiling memory_def.F... Compiling speech_input.F... -input_mem.F:66:33: - - 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) - | 2 -...... - 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). input_set.F:173:12: 170 | $ int_mb(i_values)) @@ -11108,6 +11136,14 @@ 173 | $ dbl_mb(i_values)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +input_mem.F:66:33: + + 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) + | 2 +...... + 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). input_set.F:153:21: 153 | if (.not. status) call errquit @@ -11128,12 +11164,12 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/input' Making libraries in pstat make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/pstat' +Compiling pstat_init.F... Compiling pstat_term.F... Compiling pstat_alloc.F... -Compiling pstat_init.F... Compiling pstat_on.F... -Compiling pstat_off.F... Compiling pstat_pr_all.F... +Compiling pstat_off.F... Compiling pstat_free.F... Compiling pstat_pr_han.F... Compiling pstat_pr_det.F... @@ -11146,15 +11182,15 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/pstat' Making libraries in rtdb make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rtdb' -Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rtdb' +Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rtdb/hdbm' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rtdb/hdbm' Compiling rtdb_f2c.c... Compiling rtdb.c... -Compiling context.c... Compiling rtdb_seq.c... +Compiling context.c... Compiling context_f2c.c... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rtdb/hdbm' context_f2c.c: In function 'context_get_': context_f2c.c:68:35: warning: passing argument 1 of 'string_to_fortchar' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 68 | int status = string_to_fortchar(string, len, tmp); @@ -11239,16 +11275,16 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/task' Compiling task_energy.F... Compiling task_gradient.F... +Compiling task_freq.F... Compiling task_optimize.F... Compiling task_hessian.F... Compiling task_dynamics.F... -Compiling task_freq.F... Compiling task_thermo.F... Compiling task_et.F... -Compiling task_save_state.F... +Compiling task_input.F... Compiling task.F... +Compiling task_save_state.F... Compiling task_shell_input.F... -Compiling task_input.F... task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11257,6 +11293,14 @@ 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_freq.F:131:58: + + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -11273,22 +11317,6 @@ 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_gradient.F:560:50: - - 320 | $ numerical)) numerical = .false. - | 2 -...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_gradient.F:66:57: - - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11297,14 +11325,15 @@ 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task.F:193:50: +task_et.F:46:57: - 193 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 ...... - 603 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling task_num_grad.F... task_hessian.F:302:72: 302 | end @@ -11315,22 +11344,38 @@ 166 | logical status, ignore, numerical, analytic | ^~~~~~ note: 'status' was declared here -task_freq.F:131:58: +task_gradient.F:560:50: - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 320 | $ numerical)) numerical = .false. + | 2 ...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_et.F:46:57: +task_gradient.F:66:57: - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 -...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 1 +...... + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_optimize.F:145:55: + + 87 | if (.not. rtdb_get(rtdb, 'opt:driver', mt_log, 1, ousedriver)) + | 2 +...... + 145 | $ rtdb_get(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_optimize.F:169:63: + + 125 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 169 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11371,28 +11416,35 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling task_num_grad.F... Compiling task_vscf.F... +task.F:193:50: + + 193 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 +...... + 603 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling task_property.F... Compiling task_dntmc.F... Compiling task_bsse.F... -Compiling task_jefftce.F... -task_optimize.F:145:55: +task_num_grad.F:285:52: - 87 | if (.not. rtdb_get(rtdb, 'opt:driver', mt_log, 1, ousedriver)) - | 2 + 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) + | 2 ...... - 145 | $ rtdb_get(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_optimize.F:169:63: + 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_jefftce.F... +task_num_grad.F:506:58: - 125 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) + | 2 ...... - 169 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_dntmc.F:77:61: 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11401,6 +11453,8 @@ 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_ncc.F... +Compiling task_rfcf.F... task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -11417,24 +11471,6 @@ 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_ncc.F... -task_num_grad.F:285:52: - - 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) - | 2 -...... - 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_num_grad.F:506:58: - - 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) - | 2 -...... - 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_rfcf.F... Compiling task_gwmol.F... Compiling task_bsemol.F... task_rfcf.F:117:61: @@ -11445,7 +11481,6 @@ 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_aoints.F... task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -11454,6 +11489,7 @@ 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling task_aoints.F... task_gwmol.F:131:58: 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) @@ -11462,7 +11498,6 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_nadtrc.F... task_bsemol.F:80:53: 72 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -11479,6 +11514,7 @@ 129 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_nadtrc.F... task_aoints.F:111:58: 41 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11495,6 +11531,16 @@ 48 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_aoints.F:426:72: + + 426 | end + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_aoints.F:189:15: + + 189 | logical status + | ^~~~~~ +note: 'status' was declared here task_bsse.F:454:51: 439 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -11535,16 +11581,6 @@ 564 | if (.not. rtdb_put( rtdb, ctmp, mt_int ,nmon, mmon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_aoints.F:426:72: - - 426 | end - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_aoints.F:189:15: - - 189 | logical status - | ^~~~~~ -note: 'status' was declared here task_bsse.F:1597:72: 1597 | & j_mon_name(1:lenname) @@ -11570,47 +11606,47 @@ Compiling sym_vec_sym.F... Compiling ludcmp.F... Compiling mprint.f... -Compiling opprint.f... Compiling spgen.F... -Compiling sym_put_geom.F... +Compiling opprint.f... Compiling sym_map.F... Compiling sym_nwc.F... +Compiling sym_put_geom.F... Compiling sym_apply_op.F... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then | ^ Warning: 'lgth' is used uninitialized [-Wuninitialized] -Compiling sym_get_cart.F... gensym_extra.F:32:19: 32 | integer iop,lgth,unitf,print_level,i,j | ^~~~ note: 'lgth' was declared here +Compiling sym_get_cart.F... Compiling sym_grp_name.F... Compiling sym_ap_cart.F... +Compiling sym_cent_map.F... sym_vec_sym.F:99:25: 99 | integer isphcart, i_nbf_per_sh | ^~~~~~~~~~~~ Warning: 'i_nbf_per_sh' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_cent_map.F... Compiling sym_num_ops.F... -gensym.f:314:10: - - 314 | isym=nops*3 - | ^~~~ -Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_op_get.F... Compiling sym_ops_get.F... +Compiling sym_op_get.F... Compiling sym_pr_all.F... Compiling sym_geom_prj.F... Compiling cross_prod.F... Compiling sym_op_cname.F... Compiling sym_pr_ops.F... +gensym.f:314:10: + + 314 | isym=nops*3 + | ^~~~ +Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] +Compiling sym_tr_bs_op.F... Compiling deter3.F... Compiling sym_op_clsfy.F... -Compiling sym_tr_bs_op.F... Compiling sym_bs_irrep.F... Compiling sym_op_type.F... Compiling sym_char_tab.F... @@ -11618,10 +11654,6 @@ Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... -Compiling wrcell.F... -Compiling dctr.f... -Compiling sym_abelian.F... -Compiling sym_irrepname.F... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -11632,6 +11664,10 @@ 25 | integer class, op, ir, itrace, i | ^~~~~~ note: 'itrace' was declared here +Compiling wrcell.F... +Compiling dctr.f... +Compiling sym_irrepname.F... +Compiling sym_abelian.F... Compiling sym_mol.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/symmetry' sym_mo_adapt.F:324:30: @@ -11656,25 +11692,34 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/symmetry' Making libraries in util make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util' -Compiling output.f... Compiling errquit.F... +Compiling output.f... Compiling ffflush.F... Compiling print_center.F... Compiling util_flush.F... Compiling util_sgroup.F... -Compiling util_host.c... Compiling util_date.c... Compiling input_echo.F... +Compiling util_host.c... Compiling util_transpose.F... Compiling ga_iter_diag.F... Compiling ga_maxelt.F... Compiling nga_idamax.F... -Compiling line_search.F... Compiling ga_pcg_min.F... +Compiling line_search.F... Compiling ga_orth_vec.F... Compiling ga_ran_fill.F... Compiling ga_mix.F... Compiling ga_list.F... +ga_ran_fill.F:40:53: + + 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) + | 2 +...... + 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling ga_it_proj.F... ga_iter_diag.F:377:72: 377 | end @@ -11685,39 +11730,18 @@ 83 | logical converged | ^~~~~~~~~ note: 'converged' was declared here -Compiling ga_it_proj.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling ga_screen.F... Compiling ga_get_diag.F... Compiling fortchar.c... Compiling seq_output.F... Compiling ga_mat2col.F... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling util_ch_brd.F... Compiling two_ind_trn.F... -Compiling util_pname.F... fortchar.c: In function 'fcrcv_': +Compiling util_pname.F... fortchar.c:80:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] 80 | } while ( clength == lenbuf && cstring[clength] != '\0'); | ~~~~~~~^~~~~~~~~ -fortchar.c:68:10: note: while referencing 'cstring' - 68 | char cstring[FC_MAXLEN]; - | ^~~~~~~ -Compiling sread.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -11726,8 +11750,11 @@ 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fortchar.c:68:10: note: while referencing 'cstring' + 68 | char cstring[FC_MAXLEN]; + | ^~~~~~~ +Compiling sread.F... Compiling swrite.F... -Compiling banner.f... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -11736,8 +11763,17 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +Compiling banner.f... Compiling util_print.F... Compiling util_module_avail.F... +util_sgroup.F:168:54: + + 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) + | 2 + 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) + 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cp util_v_stub.F util_version.F Compiling util_nwchem_version.F... Compiling util_ga_version.F... @@ -11749,9 +11785,9 @@ Compiling ma_solve.F... Compiling ga_local_mdot.F... Compiling util_cpusec.F... -Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... +Compiling util_wallsec.F... Compiling ga_trace_dg.F... mk_fit_xf.F:95:10: @@ -11774,12 +11810,6 @@ | ^~~~~~~ note: 'dosplit' was declared here Compiling lcopy.f... -Compiling util_legal.F... -Compiling util_file_name.F... -Compiling util_io_unit.F... -Compiling util_speak.c... -Compiling util_rtdb_speak.F... -Compiling util_file_copy.c... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -11788,7 +11818,14 @@ 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling util_legal.F... +Compiling util_file_name.F... +Compiling util_io_unit.F... +Compiling util_rtdb_speak.F... +Compiling util_speak.c... +Compiling util_file_copy.c... Compiling util_file_unlink.c... +Compiling util_system.c... util_legal.F:339:16: 339 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) @@ -11799,18 +11836,7 @@ 320 | integer len_newchr | ^~~~~~~~~~ note: 'len_newchr' was declared here -Compiling util_system.c... Compiling util_sleep.c... -Compiling util_rtdb_state.F... -Compiling ecce_print.c... -Compiling util_random.F... -util_file_copy.c: In function 'util_file_parallel_copy': -util_file_copy.c:74:34: warning: unused variable 'msgbuf' [-Wunused-variable] - 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~ -util_file_copy.c:74:22: warning: unused variable 'msgnread' [-Wunused-variable] - 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~~~ util_system.c: In function 'util_system_': util_system.c:22:12: warning: unused variable 'Siginit' [-Wunused-variable] 22 | void (*Siginit)(); @@ -11818,16 +11844,26 @@ util_system.c:21:9: warning: unused variable 'i' [-Wunused-variable] 21 | int i; | ^ +util_file_copy.c: In function 'util_file_parallel_copy': +util_file_copy.c:74:34: warning: unused variable 'msgbuf' [-Wunused-variable] + 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; + | ^~~~~~ +util_file_copy.c:74:22: warning: unused variable 'msgnread' [-Wunused-variable] + 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; + | ^~~~~~~~ +Compiling util_rtdb_state.F... +Compiling ecce_print.c... +Compiling util_random.F... Compiling util_job.F... Compiling util_getenv.F... Compiling util_getarg.F... Compiling util_nwchemrc.F... Compiling util_md.F... Compiling util_md_c.c... -Compiling util_md_sockets.c... +Compiling indint.F... Compiling dgewr.F... Compiling atoi.F... -Compiling indint.F... +Compiling util_md_sockets.c... Compiling util_wall_remain.c... Compiling ga_normf.F... Compiling corr_mk_ref.F... @@ -11835,7 +11871,6 @@ Compiling bgj.F... Compiling movecs_ecce.F... Compiling get_density.F... -Compiling moeig_read.F... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -11844,15 +11879,7 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_debug.c... -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling moeig_read.F... nw_inp_from_file.F:46:72: 46 | end @@ -11871,6 +11898,15 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +bgj.F:399:60: + + 69 | & 1, itype)) then + | 2 +...... + 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling util_debug.c... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -11904,8 +11940,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling util_erf.F... -Compiling util_cflush.c... -Compiling util_ascii_plot.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -11914,14 +11948,14 @@ 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling util_cflush.c... +Compiling util_ascii_plot.F... Compiling util_length_scale.F... Compiling ga_it2.F... Compiling ga_lkain_ext.F... Compiling ma_print.F... Compiling freeze_input.F... -Compiling util_test.F... Compiling ga_extra.F... -Compiling util_ga_test.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -11930,11 +11964,12 @@ 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util_test.F... +Compiling util_ga_test.F... Compiling util.c... Compiling util_patch_test.F... Compiling util_ndim_test.F... Compiling util_perf_test.F... -Compiling util_test_lu.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -12015,6 +12050,7 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling util_test_lu.F... Compiling util_test_eig.F... util_patch_test.F:626:42: @@ -12080,25 +12116,6 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_extra.F:52:47: - - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 -...... - 52 | call ga_get(g_a, i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_dra_test.F... -Compiling util_eaf_test.F... -Compiling util_sf_test.F... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -12163,6 +12180,7 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +Compiling util_dra_test.F... util_ga_test.F:1078:38: 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) @@ -12171,8 +12189,22 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... +ga_extra.F:52:47: + + 44 | call ga_get(g_a, i, i, j, j, number, 1) + | 2 +...... + 52 | call ga_get(g_a, i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_extra.F:54:46: + + 46 | call ga_put(g_a,i, i, j, j, number, 1) + | 2 +...... + 54 | call ga_put(g_a,i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -12197,6 +12229,13 @@ 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling util_eaf_test.F... +Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... +Compiling util_xyz.F... +Compiling util_ma.F... +Compiling util_mpinap.c... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -12229,7 +12268,7 @@ 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_xyz.F... +Compiling ga_lkain_2cpl3_ext.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -12262,9 +12301,6 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_ma.F... -Compiling util_mpinap.c... -Compiling ga_lkain_2cpl3_ext.F... Compiling util_dgeev.F... Compiling util_nwsort.F... Compiling util_mygabcast.c... @@ -12280,7 +12316,6 @@ Compiling ao_1prdm_write.F... Compiling util_strips.F... Compiling util_poltensor.F... -Compiling util_mygop.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -12291,6 +12326,7 @@ 602 | logical debug1 | ^~~~~~ note: 'debug1' was declared here +Compiling util_mygop.F... Compiling util_isnan.c... Compiling util_blasthreads.F... Compiling util_gpu_affinity.F... @@ -12427,16 +12463,16 @@ 109 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' -Compiling ga_matpow.F... -Compiling util_pack.F... Compiling dabssum.F... +Compiling ga_matpow.F... Compiling dabsmax.F... +Compiling util_pack.F... Compiling dfill.F... Compiling ifill.f... Compiling mabyte_fill.F... Compiling zfill.f... -Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... +Compiling ga_it_lsolve.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12445,8 +12481,8 @@ 134 | call ifill(ndo, 0, unpacked(i2-base), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). -Compiling idamin.f... Compiling ga_orthog.F... +Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.f... Compiling stpr_sjacobi.F... @@ -12462,21 +12498,33 @@ | ^~~~~~~~~~ note: 'rnorm_prev' was declared here Compiling ga_accback.c... +Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling ga_asymmetr.c... -Compiling util_gnxtval.c... -Compiling nxtask.F... ga_accback.c: In function 'ga_access_callback_release_': ga_accback.c:43:6: warning: old-style function definition [-Wold-style-definition] 43 | void ga_access_callback_release_(g_a, ilo, ihi, jlo, jhi, | ^~~~~~~~~~~~~~~~~~~~~~~~~~~ ga_accback.c: In function 'nga_access_callback_release_': -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o ga_accback.c:78:6: warning: old-style function definition [-Wold-style-definition] 78 | void nga_access_callback_release_(g_a, ilo, ihi, | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling util_gnxtval.c... +Compiling nxtask.F... +echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' Compiling util_mirror.F... Compiling ga_copy_dz.F... +Compiling dgami.f... +Compiling util_eri_cholesky.F... +Compiling util_test_cholesky.F... +Compiling util_sillysort.F... +Compiling util_talker.c... +Compiling icopy.f... +Compiling dsum.f... +Compiling dgefa.f... nxtask.F:125:72: 125 | end @@ -12487,28 +12535,6 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -Compiling dgami.f... -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' -Compiling util_eri_cholesky.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' -Compiling util_test_cholesky.F... -Compiling util_sillysort.F... -Compiling util_talker.c... -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -Compiling icopy.f... -util_mirror.F:24:23: - - 24 | call nga_inquire(g_a, type, ndim, dims) - | 1 -...... - 85 | call nga_inquire(g_a, type, ndim, dims) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dsum.f... -Compiling dgefa.f... -Compiling zsum.f... util_talker.c: In function 'util_talker_': util_talker.c:88:76: warning: '%s' directive output may be truncated writing up to 255 bytes into a region of size 99 [-Wformat-truncation=] 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", @@ -12520,6 +12546,16 @@ | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 89 | addr_name_buf); | ~~~~~~~~~~~~~~ +util_mirror.F:24:23: + + 24 | call nga_inquire(g_a, type, ndim, dims) + | 1 +...... + 85 | call nga_inquire(g_a, type, ndim, dims) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling zsum.f... +nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -12571,8 +12607,8 @@ Making libraries in perfm make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' Compiling perfm_start.F... -Compiling perfm_end.F... Compiling perfm_flop.F... +Compiling perfm_end.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' Compiling dist.c... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' @@ -12589,8 +12625,8 @@ Compiling bq_input.F... Compiling bq_data.F... Compiling bq_rtdb.F... -Compiling bq_main.F... Compiling bq_force.F... +Compiling bq_main.F... Compiling bq_checksum.F... bq_rtdb.F:109:50: @@ -12620,10 +12656,10 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cons' Compiling cons_input.F... Compiling cons_utils.F... -Compiling cons_springs.F... Compiling cons.F... -Compiling cons_data.F... +Compiling cons_springs.F... Compiling cons_rtdb.F... +Compiling cons_data.F... cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then @@ -12667,8 +12703,8 @@ Making libraries in peigs_comm make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/peigs_comm' Compiling mxbrod.F... -Compiling mxcombv1.F... Compiling mxsubs.F... +Compiling mxcombv1.F... Compiling sum.F... Compiling maxx.F... Compiling peigs_dgop.F... @@ -12727,25 +12763,25 @@ Compiling int_1cg.F... Compiling int_1e3ov.F... Compiling int_1estv.F... -Compiling int_2e2c.F... -Compiling int_2e3c.F... -Compiling int_acc.F... -Compiling int_chk_init.F... -int_2e2c.F:58:0: +cando_sp.F:294:0: - 58 | #define USE_TEXAS + 294 | #define USE_TEXAS Warning: 'USE_TEXAS' redefined +Compiling int_2e2c.F... :10:0: note: this is the location of the previous definition -cando_sp.F:294:0: +Compiling int_2e3c.F... +Compiling int_acc.F... +Compiling int_canon.F... +int_2e2c.F:58:0: - 294 | #define USE_TEXAS + 58 | #define USE_TEXAS Warning: 'USE_TEXAS' redefined -Compiling int_canon.F... :10:0: note: this is the location of the previous definition +Compiling int_chk_init.F... Compiling int_chk_sh.F... Compiling int_func_c.F... Compiling int_init.F... @@ -12755,6 +12791,8 @@ Compiling int_l1eke.F... Compiling int_l1eov.F... Compiling int_l1epe.F... +Compiling int_l2e2c.F... +Compiling int_l2e3c.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -12763,7 +12801,10 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling int_l2e2c.F... +Compiling int_lgen1e.F... +Compiling int_mem.F... +Compiling int_mpolel.F... +Compiling int_mpole.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -12772,29 +12813,11 @@ 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling int_l2e3c.F... -Compiling int_lgen1e.F... -Compiling int_mem.F... -Compiling int_mpolel.F... -Compiling int_mpole.F... -Compiling int_pgen1e.F... Compiling int_nint.F... +Compiling int_pgen1e.F... Compiling int_projpole.F... Compiling int_term.F... Compiling intd_1eh1.F... -Compiling intd_1eov.F... -int_projpole.F:168:72: - - 168 | if (Li.eq.-1) i_gen = i_gen_save - | ^ -Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] -int_projpole.F:88:15: - - 88 | integer i_gen_save - | ^~~~~~~~~~ -note: 'i_gen_save' was declared here -Compiling intd_1eke.F... -Compiling int_1er.F... int_mpole.F:315:72: 315 | if (Li.eq.-1) i_gen = i_gen_save @@ -12815,10 +12838,24 @@ 103 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here +int_projpole.F:168:72: + + 168 | if (Li.eq.-1) i_gen = i_gen_save + | ^ +Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] +int_projpole.F:88:15: + + 88 | integer i_gen_save + | ^~~~~~~~~~ +note: 'i_gen_save' was declared here +Compiling intd_1eov.F... +Compiling intd_1eke.F... +Compiling int_1er.F... Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... Compiling intd_init.F... +Compiling intbd_init4c.F... Compiling intd_1e3ov.F... intd_2e4c.F:258:33: @@ -12844,8 +12881,6 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intbd_init4c.F... -Compiling intbd_2e4c.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -12854,9 +12889,9 @@ 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... -Compiling intdd_1eov.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -12865,6 +12900,7 @@ 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intd_mpolel.F... intbd_2e4c.F:293:32: 227 | call ycopy (numint,eri,1,scr,1) @@ -12874,9 +12910,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intdd_1eh1.F... -Compiling intd_mpolel.F... -Compiling intdd_2e2c.F... -Compiling intdd_2e4c.F... +Compiling intdd_1eov.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -12885,6 +12919,8 @@ 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intdd_2e2c.F... +Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intp_1eke.F... Compiling intdd_init.F... @@ -12907,6 +12943,8 @@ Compiling intp_txyz.F... Compiling intpd_1e1cpe.F... Compiling intpd_1eke.F... +Compiling intpd_1eov.F... +Compiling intpd_1epe.F... intp_mpole.F:203:72: 203 | if (Li.eq.-1) i_gen = i_gen_save @@ -12927,8 +12965,6 @@ 83 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here -Compiling intpd_1eov.F... -Compiling intpd_1epe.F... Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... intp_mpolel.F:202:10: @@ -12936,26 +12972,26 @@ 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then | ^ Warning: 'num_int' is used uninitialized [-Wuninitialized] -Compiling intpd_mpolel.F... -Compiling intpd_2e3ct.F... intp_mpolel.F:121:40: 121 | integer l_int, ij_int, ij_int_x, num_int | ^~~~~~~ note: 'num_int' declared here +Compiling intpd_2e3ct.F... +Compiling intpd_mpolel.F... Compiling intso_1e.F... Compiling intd_1eso.F... Compiling int_1epvpe.F... Compiling int_1epxvpe.F... Compiling int_vstat1e.F... Compiling intdd_1eecp1.F... -Compiling int_giaoh01.F... Compiling int_1eelec.F... +Compiling int_giaoh01.F... Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... -Compiling int_giaobq10.F... Compiling int_giaotv10.F... +Compiling int_giaobq10.F... Compiling int_giao_2e.F... Compiling int_pso.F... Compiling int_dso.F... @@ -12963,14 +12999,14 @@ Compiling intd_1epot.F... Compiling intd_1epot_cosmo.F... Compiling int_veloc.F... +Compiling int_angmom.F... Compiling int_giaos100.F... Compiling cosmo_screen.F... -Compiling int_angmom.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/api' Compiling int_hf1sp.F... Compiling int_l2e4c.F... -Compiling intb_2e4c.F... Compiling intb_init4c.F... +Compiling intb_2e4c.F... Compiling int_2e4c.F... int_hf1sp.F:597:56: @@ -12991,8 +13027,8 @@ Compiling hf3mkr.f... Compiling hf3pot.F... Compiling defNxyz.F... -Compiling getNxyz.F... Compiling matchNxyz.F... +Compiling getNxyz.F... Compiling hf1.F... Compiling hf1mkr.f... Compiling hf1set3.F... @@ -13002,6 +13038,7 @@ Compiling hf2oi.f... Compiling hf3OIs.f... Compiling hfabc.f... +Compiling hfctr3.f... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -13012,15 +13049,14 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^~~ note: 'npp' declared here -Compiling hfctr3.f... Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... Compiling hfmke.F... Compiling hfmkr.F... Compiling hfnai.f... -Compiling igamma.F... Compiling hfset.F... +Compiling igamma.F... Compiling hf_print.f... Compiling hfreord_pq.f... Compiling hf1_tran.F... @@ -13037,12 +13073,12 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/int' Making all in auxil make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/auxil' -Compiling do_chk_sum.F... Compiling intb_chk_sum.F... +Compiling do_chk_sum.F... Compiling xlmcoeff.F... Compiling xlm_norm.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/auxil' Compiling int_spcart2.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/auxil' intb_chk_sum.F:129:21: 72 | if (rtdb_get(rtdb,'intcsum:b2e4cprint',MT_LOG,1,dumm69)) then @@ -13195,9 +13231,9 @@ Compiling sinfo.F... Compiling sp0000.F... Compiling sp0011.F... -Compiling sp0101.F... Compiling sp0001.F... Compiling sp0111.F... +Compiling sp0101.F... Compiling tabgen.f... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/ints_sp' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/ints_sp' @@ -13214,21 +13250,21 @@ Compiling hf2d.F... Compiling hfderi.F... Compiling hfd2oi.f... -Compiling hfdnai.f... Compiling hfdkei.F... +Compiling hfdnai.f... +Compiling hfefi.f... Compiling hf2d_2a.F... Compiling hf2d_2b.F... -Compiling hfefi.f... Compiling hf2d_2a2b.F... -Compiling hf2d_3a.F... -Compiling hf2d_3a2b.F... hf1d.F:50:38: 50 | & O2I,KEI,NAI,canAB,dryrun,W0,maxW0, | 1 Warning: Rank mismatch in argument 'w0' at (1) (rank-1 and scalar) -Compiling hf2d_all.F... +Compiling hf2d_3a.F... +Compiling hf2d_3a2b.F... Compiling hf1PRtoAB.f... +Compiling hf2d_all.F... Compiling hf2PRtoAB.f... Compiling hf2QStoCD.f... Compiling hfd3oi.F... @@ -13257,14 +13293,14 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/texas' Compiling texas_face.F... Compiling texas_hf.F... -Compiling big_service.F... Compiling getmem.F... +Compiling big_service.F... Compiling amshift.F... -Compiling assemblx.F... Compiling spec_block.F... Compiling cshneg.f... -Compiling spec_calcint.F... +Compiling assemblx.F... Compiling d_datlog.F... +Compiling spec_calcint.F... Compiling spec_destiny.F... Compiling memoha.F... big_service.F:805:72: @@ -13877,11 +13913,61 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +amshift.F:82:72: + + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: + + 141 | * bl(indxx),lni*lnj,lnk*lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: + + 168 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: + + 180 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: + + 195 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: + + 219 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: + + 251 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: + + 299 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:1064:72: + + 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) + | 1 +Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1456:72: 1456 | * bl(indx), ijenx,klenx) @@ -13917,6 +14003,14 @@ 1543 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:1463:48: + + 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then + | 2 +...... + 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) assemblx.F:1555:72: 1555 | * bl(indx)) @@ -14087,11 +14181,6 @@ 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:82:72: - - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:835:72: 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -14107,11 +14196,6 @@ 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: - - 141 | * bl(indxx),lni*lnj,lnk*lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:846:72: 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -14122,46 +14206,71 @@ 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: +spec_block.F:84:72: - 168 | * bl(indxx),lni,lnj,lnk,lnl) + 84 | * bl(nblock1),nbl1,nbl2,nbl4) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:1552:19: + + 1552 | common /ganz/ ll9(9) ,na,nn4(4) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) +texas_face.F:1159:19: + + 1159 | common /ganz/ lcore,iov,last,nganz(67) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) assemblx.F:846:72: 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: +spec_block.F:114:72: - 180 | * bl(indxx),lni,lnj,lnk,lnl) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: - - 195 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -14172,91 +14281,6 @@ 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: - - 219 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: - - 251 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: - - 299 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: - - 341 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:55:72: - - 55 | * bl(ibuf2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:64:72: - - 64 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:69:72: - - 69 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:76:72: - - 76 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:81:72: - - 81 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:91:72: - - 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:96:72: - - 96 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) spec_block.F:122:72: 122 | * bl(mxsize),bl(mxpair)) @@ -14282,6 +14306,11 @@ 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:55:72: + + 55 | * bl(ibuf2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) @@ -14292,11 +14321,36 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:64:72: + + 64 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:69:72: + + 69 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:76:72: + + 76 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:523:25: + + 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:81:72: + + 81 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) @@ -14307,6 +14361,11 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:91:72: + + 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) @@ -14317,31 +14376,24 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -Compiling precalc2.F... -Compiling prepint.F... -texas_face.F:1064:72: +assemblx.F:96:72: - 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) + 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 -Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1463:48: - - 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then - | 2 -...... - 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -texas_face.F:1552:19: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:1757:25: - 1552 | common /ganz/ ll9(9) ,na,nn4(4) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) -texas_face.F:1159:19: + 1757 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) +texas_face.F:1917:25: - 1159 | common /ganz/ lcore,iov,last,nganz(67) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) + 1917 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) +Compiling precalc2.F... +Compiling prepint.F... +Compiling lab_reorder.F... precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -14422,22 +14474,6 @@ 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:523:25: - - 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) -texas_face.F:1757:25: - - 1757 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) -texas_face.F:1917:25: - - 1917 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) -Compiling lab_reorder.F... Compiling rt123.F... Compiling shells.F... Compiling time.f... @@ -14543,6 +14579,35 @@ | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) Compiling missing.f... +Compiling texas_stubs.F... +texas_stubs.F:7:0: + + 7 | #define USE_TEXAS +Warning: 'USE_TEXAS' redefined +:10:0: + +note: this is the location of the previous definition +Compiling uniq_pairs.F... +uniq_pairs.F:73:72: + + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) + | 1 +Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:74:72: + + 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) + | 1 +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:40:72: + + 40 | * bl(ij_uniqe) , nij_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:42:72: + + 42 | * bl(kl_uniqe) , nkl_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -14583,35 +14648,6 @@ 1606 | factab=abs( est_is*est_js ) | ^~~~~~ note: 'factab' was declared here -Compiling texas_stubs.F... -texas_stubs.F:7:0: - - 7 | #define USE_TEXAS -Warning: 'USE_TEXAS' redefined -:10:0: - -note: this is the location of the previous definition -Compiling uniq_pairs.F... -uniq_pairs.F:73:72: - - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) - | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:74:72: - - 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) - | 1 -Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:40:72: - - 40 | * bl(ij_uniqe) , nij_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:42:72: - - 42 | * bl(kl_uniqe) , nkl_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) Compiling transfor.F... Compiling gencon.f... gencon.f:352:72: @@ -14634,6 +14670,46 @@ Compiling test_calc2.f... Compiling screened_op.F... Compiling trobsa.F... +spec_destiny.F:341:72: + + 341 | icfx(integ_n0)=iix(1) + | ^ +Warning: 'MEM[(integer(kind=8)[4] *)&iix][0]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: + + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][0]' was declared here +spec_destiny.F:342:72: + + 342 | jcfx(integ_n0)=iix(2) + | ^ +Warning: 'MEM[(integer(kind=8)[4] *)&iix][1]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: + + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][1]' was declared here +spec_destiny.F:343:72: + + 343 | kcfx(integ_n0)=iix(3) + | ^ +Warning: 'MEM[(integer(kind=8)[4] *)&iix][2]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: + + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][2]' was declared here +spec_destiny.F:344:72: + + 344 | lcfx(integ_n0)=iix(4) + | ^ +Warning: 'MEM[(integer(kind=8)[4] *)&iix][3]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: + + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here trobsa.F:292:72: 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) @@ -14694,46 +14770,6 @@ 562 | factab=abs( est_is*est_js ) | ^~~~~~ note: 'factab' was declared here -spec_destiny.F:341:72: - - 341 | icfx(integ_n0)=iix(1) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][0]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][0]' was declared here -spec_destiny.F:342:72: - - 342 | jcfx(integ_n0)=iix(2) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][1]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][1]' was declared here -spec_destiny.F:343:72: - - 343 | kcfx(integ_n0)=iix(3) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][2]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][2]' was declared here -spec_destiny.F:344:72: - - 344 | lcfx(integ_n0)=iix(4) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][3]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here spec_destiny.F:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -14890,14 +14926,23 @@ Compiling ecp_3j_prod.f... Compiling ecp_angrad.f... Compiling ecp_angint.f... -Compiling ecp_bess_asy.F... Compiling ecp_bess_pow.f... -Compiling ecp_c2snorm.F... -Compiling ecp_c2slower.f... +Compiling ecp_bess_asy.F... Compiling ecp_bessel.f... -Compiling ecp_cart_xpd.F... +Compiling ecp_c2slower.f... Compiling ecp_c2srecur.f... +Compiling ecp_c2snorm.F... Compiling ecp_contract.f... +Compiling ecp_cart_xpd.F... +Compiling ecp_cstrans.F... +ecp_cart_xpd.F:117:32: + + 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) + | 2 +...... + 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -14908,26 +14953,17 @@ 20 | double precision wa,wb,wc,zero,half | ^~ note: 'wa' was declared here -ecp_cart_xpd.F:117:32: - - 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) - | 2 -...... - 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling ecp_cstrans.F... Compiling ecp_down_m.f... Compiling ecp_gaussq.f... Compiling ecp_init_c2s.F... Compiling ecp_init_con.F... -Compiling ecp_int1.F... Compiling ecp_int0.F... +Compiling ecp_int1.F... Compiling ecp_int2.F... Compiling ecp_integral.F... Compiling ecp_matpi.F... -Compiling ecp_radint0.F... Compiling ecp_matpr.F... +Compiling ecp_radint0.F... Compiling ecp_radint1.F... Compiling ecp_radint2.F... Compiling ecp_s2ccoef.f... @@ -14949,12 +14985,15 @@ Compiling ecp_up_k.f... Compiling ecp_local0.F... Compiling ecp_local1.F... -Compiling ecp_locint1.F... Compiling ecp_local2.F... -Compiling ecp_skipint.F... +Compiling ecp_locint1.F... Compiling ecp_t1_Q3asy.F... +Compiling ecp_skipint.F... Compiling ecp_t1_Q3int.F... Compiling ecp_t1_Q3pow.F... +Compiling ecp_t1_Q4int.F... +Compiling ecp_t2_init3.f... +Compiling ecp_t2_init4.f... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -14965,9 +15004,6 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^~~~~~ note: 'prefac' was declared here -Compiling ecp_t1_Q4int.F... -Compiling ecp_t2_init3.f... -Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... Compiling ecp_t2_p4pow.F... Compiling ecp_ind_var.f... @@ -14991,19 +15027,20 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/hondo' Compiling hnd_whermt.F... Compiling hnd_rt123.F... -Compiling hnd_root5.F... Compiling hnd_root4.F... +Compiling hnd_root5.F... Compiling hnd_droot.F... Compiling hnd_1emem.F... Compiling hnd_init.F... Compiling hnd_set_acc.F... Compiling hnd_stvint.F... -Compiling hnd_txyz.F... Compiling hnd_sxyz.F... Compiling hnd_initd.F... +Compiling hnd_txyz.F... Compiling hnd_d1emem.F... Compiling hnd_stvintd.F... Compiling hnd_dderij.F... +Compiling hnd_sd_ij.F... hnd_sxyz.F:18:51: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -15019,12 +15056,11 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^~ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_sd_ij.F... Compiling hnd_tvd_ij.F... Compiling hnd_ddtxyz.F... Compiling hnd_hlf_ij.F... -Compiling hnd_initdd.F... Compiling hnd_dervxyz.F... +Compiling hnd_initdd.F... Compiling hnd_dd1emem.F... Compiling hnd_stvintdd.F... Compiling hnd_hlfd_ij.F... @@ -15035,14 +15071,15 @@ Compiling hnd_giaoh01.F... Compiling hnd_giaoh11.F... Compiling hnd_giaol10.F... -Compiling hnd_giaotv10.F... Compiling hnd_giaos10.F... +Compiling hnd_giaotv10.F... Compiling hnd_giaobq10.F... Compiling hnd_giao_init.F... -Compiling hnd_giao_2emem.F... Compiling hnd_giao_1emem.F... +Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... Compiling hnd_giaspd.F... +Compiling hnd_jkbcdf.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -15139,7 +15176,6 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... @@ -15156,8 +15192,8 @@ Compiling hnd_init_1emtpl.F... Compiling hnd_init_pso.F... Compiling hnd_init_ops.F... -Compiling hnd_angmom.F... Compiling hnd_veloc.F... +Compiling hnd_angmom.F... Compiling hnd_dipxyz.F... Compiling hnd_init_dip.F... Compiling hnd_giaos100.F... @@ -15174,8 +15210,8 @@ Compiling int_rel_init.F... Compiling rel_input.F... Compiling modelpotential_input.F... -Compiling set_modelpotential_params.F... Compiling get_modelpotential_params.F... +Compiling set_modelpotential_params.F... Compiling calc_modelpotential.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/rel' rel_input.F:80:64: @@ -15187,14 +15223,14 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling rel_onel.F... -Compiling rel_pvp.F... Compiling rel_mpole.F... +Compiling rel_pvp.F... Compiling rel_pot.F... -Compiling rel_pot2.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_pot2.F... rel_onel.F:14:19: 14 | c:tex- \nonumber \\ @@ -15217,7 +15253,6 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space Compiling rel_oneld_cosmo.F... -Compiling rel_2e4cd_sf.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -15226,6 +15261,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_2e4cd_sf.F... Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... @@ -15246,21 +15282,11 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/dk' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/dk' Compiling int_1edk_ga.F... -Compiling dkdiv_energy.F... Compiling dk_input.F... -Compiling int_pxvp_ga.F... +Compiling dkdiv_energy.F... Compiling int_1edkso_ga.F... +Compiling int_pxvp_ga.F... Compiling bas_create_uncont.F... -int_1edkso_ga.F:181:13: - - 181 | info = ga_cholesky('L',tempg_a,-1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -int_1edk_ga.F:193:13: - - 193 | info = ga_cholesky('L',tempg_a,-1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) dk_input.F:110:61: 108 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) @@ -15269,6 +15295,16 @@ 110 | if (.not. rtdb_put(rtdb, 'doug_kroll:type', mt_int, 1, dk_type)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +int_1edk_ga.F:193:13: + + 193 | info = ga_cholesky('L',tempg_a,-1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +int_1edkso_ga.F:181:13: + + 181 | info = ga_cholesky('L',tempg_a,-1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/dk' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/dk' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwints.lock @@ -15294,12 +15330,11 @@ Compiling outpud.F... Compiling teigd.F... Compiling atomd.F... +Compiling denmad.F... Compiling jacod.F... Compiling tracd.F... -Compiling denmad.F... -Compiling pdfded.F... Compiling cmergd.F... -Compiling densid.F... +Compiling pdfded.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -15309,11 +15344,11 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling densid_z.F... +Compiling densid.F... Compiling oeigd.F... Compiling shalfd.F... Compiling trafsd.F... Compiling creded.F... -Compiling square.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -15324,13 +15359,14 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^~ note: 'tt' was declared here +Compiling square.F... Compiling tramad.F... Compiling datoms.F... Compiling guess_mem.F... Compiling starcd.F... Compiling writel.F... -Compiling atscf_ecp.F... Compiling printbasis.F... +Compiling atscf_ecp.F... Compiling atscf_atscf.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/atomscf' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/atomscf' @@ -15343,18 +15379,18 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/atomscf' Making libraries in ddscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf' -Compiling comp4_bins.F... Compiling rhf_dens_mo.F... +Compiling comp4_bins.F... Compiling scf_sym_adap.F... +Compiling comp4_insert.F... Compiling rhf_fock_2e.F... Compiling scf_lindep.F... -Compiling comp4_insert.F... Compiling ga_atom_blk.F... Compiling scf.F... -Compiling vectors_inp.F... -Compiling int_1e_ga.F... Compiling scf_input.F... Compiling schwarz_init.F... +Compiling vectors_inp.F... +Compiling int_1e_ga.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -15364,6 +15400,8 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling schwarz_pr.F... +Compiling ga_orth_mos.F... +Compiling schwarz_tidy.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -15372,15 +15410,6 @@ 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -scf_input.F:79:64: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ga_orth_mos.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -15397,6 +15426,14 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +scf_input.F:79:64: + + 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -15414,15 +15451,36 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling int2e_balance.F... -Compiling schwarz_tidy.F... -Compiling scf_sym_scr.F... Compiling vectors.F... +Compiling scf_sym_scr.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... Compiling matrix_exp.F... Compiling scf_pstat.F... Compiling schwarz_max.F... Compiling movecs_proj.F... +Compiling movecs_rotate.F... +Compiling movecs_molden.F... +Compiling movecs_lock.F... +Compiling ao_fock_2e.F... +movecs_proj.F:181:32: + + 172 | call int_init(rtdb,2,basis_handles) + | 2 +...... + 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +movecs_lock.F:77:26: + + 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) + | 2 +...... + 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling fock_2e.F... +Compiling fock_2e_et.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -15439,7 +15497,7 @@ 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling movecs_rotate.F... +Compiling fock_2e_a.F... int_1e_ga.F:727:72: 727 | ocache=ocache_save @@ -15450,38 +15508,19 @@ 646 | logical ocache_save | ^~~~~~~~~~~ note: 'ocache_save' was declared here -Compiling movecs_molden.F... -Compiling ao_fock_2e.F... +Compiling print_aoints.F... int_1e_ga.F:444:72: 444 | ocache=ocache_save | ^ Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] +Compiling fock_2e_b.F... int_1e_ga.F:229:15: 229 | logical ocache_save | ^~~~~~~~~~~ note: 'ocache_save' was declared here -Compiling fock_2e.F... -Compiling movecs_lock.F... -Compiling fock_2e_et.F... -movecs_proj.F:181:32: - - 172 | call int_init(rtdb,2,basis_handles) - | 2 -...... - 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_a.F... -movecs_lock.F:77:26: - - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 -...... - 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling fock_upd_blk.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -15530,14 +15569,13 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling print_aoints.F... -Compiling fock_2e_b.F... -Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... Compiling rohf.F... Compiling rohf_nr_sol.F... +Compiling rohf_wrap.F... +Compiling rohf_canon.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -15634,10 +15672,11 @@ 341 | if (.not. ga_destroy(g_tmp2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_canon.F... Compiling rohf_k2cf.F... -Compiling rohf_wrap.F... Compiling rohf_precon.F... +Compiling rohf_shift.F... +Compiling rohf_step.F... +Compiling rohf_rotate.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -15646,6 +15685,8 @@ 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling scf_get_info.F... +Compiling rohf_hscale.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -15694,18 +15735,9 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_shift.F... -rohf_wrap.F:209:58: - - 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling rohf_step.F... -Compiling rohf_rotate.F... -Compiling scf_get_info.F... +Compiling fock_2e_file.F... +Compiling rohf_hxx.F... +Compiling rohf_fock.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -15714,7 +15746,6 @@ 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -Compiling rohf_hscale.F... vectors.F:1162:41: 1156 | ierr = eaf_write(unitno, offset, len1,lgth) @@ -15763,15 +15794,16 @@ 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... -Compiling rohf_fock.F... +rohf_wrap.F:209:58: + + 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 +...... + 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling rohf_fock2g.F... Compiling scf_movecs.F... -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... -Compiling rohf_hessv2.F... -Compiling rohf_dens.F... rohf_fock.F:256:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -15804,7 +15836,17 @@ 270 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling movecs_phase.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.F... +scf_get_info.F:363:58: + + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 1 +...... + 550 | $ MT_LOG, 1, okeep)) okeep = .false. + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling rohf_hessv2.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -15813,16 +15855,14 @@ 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rohf_dens.F... +Compiling movecs_phase.F... Compiling riscf_fock.F... -scf_get_info.F:363:58: - - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 -...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling riscf_list.F... Compiling riscf_init.F... +Compiling riscf_tidy.F... +Compiling riscf_trans.F... +Compiling do_riscf.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -15831,6 +15871,7 @@ 293 | $ g_movec, 1, nbf, voff, nmo, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling riscf_dovecs.F... rohf_hessv2.F:294:14: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -15935,19 +15976,12 @@ 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling riscf_list.F... -Compiling riscf_tidy.F... -Compiling riscf_trans.F... -Compiling do_riscf.F... -Compiling riscf_dovecs.F... -Compiling rohf_scat.F... -Compiling uhf.F... riscf_list.F:101:40: 101 | logical function riscf_del_3c_ints (handle) | ^ Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] -Compiling uhf_hessv.F... +Compiling rohf_scat.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -15956,9 +15990,13 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling uhf.F... +Compiling uhf_hessv.F... Compiling fock_2e_rep.F... Compiling uhf_hessv2.F... Compiling print_integ_list.F... +Compiling print_1eints.F... +Compiling riscf_square.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -15999,10 +16037,7 @@ 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling print_1eints.F... -Compiling riscf_square.F... Compiling riscf_io.F... -Compiling movecs_pr_anal.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -16011,12 +16046,14 @@ 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling movecs_pr_anal.F... Compiling rohf_lagr.F... Compiling rohf_diis.F... Compiling rhf_fock.F... Compiling multipole.F... Compiling ga_mat_to_vec.F... Compiling movecs_frag.F... +Compiling localize.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -16038,9 +16075,23 @@ 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) -Compiling localize.F... Compiling int_dip_ga.F... Compiling fock_xc.F... +Compiling fock_xc_dm3d.F... +Compiling fock_j_fit.F... +fock_j_fit.F:17:45: + + 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) + | 1 +Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) +fock_xc_dm3d.F:121:54: + + 106 | & calc_type)) then + | 2 +...... + 121 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). fock_xc.F:119:54: 104 | & calc_type)) then @@ -16091,122 +16142,28 @@ 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:997:72: - - 997 | end - | ^ -Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] -vectors.F:873:39: - - 873 | logical function movecs_converged(rtdb, basis, scftype, filename) - | ^ -note: '__result_movecs_converged' was declared here -Compiling fock_xc_dm3d.F... -Compiling fock_j_fit.F... Compiling rohf_jkfac.F... Compiling uhf_jkfac.F... -uhf.F:2011:31: - - 429 | call movecs_fix_phase(g_movecs) - | 2 -...... - 2011 | call movecs_fix_phase(g_u) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1697:11: - - 361 | if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf)) - | 2 -...... - 1697 | $ max_precond_sub)) max_precond_sub = 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -uhf.F:813:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 813 | call ga_print(g_a_dens) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:814:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 814 | call ga_print(g_b_dens) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1005:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1005 | call ga_print(g_a_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1006:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1006 | call ga_print(g_a_exch) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1218:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1218 | call ga_print(g_a_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1219:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1219 | call ga_print(g_b_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1230:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1230 | call ga_print(cuhf_g_falpha) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1231:23: +fock_xc_dm3d.F:297:72: - 397 | call ga_print(g_movecs) - | 2 -...... - 1231 | call ga_print(cuhf_g_fbeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1592:32: + 297 | do i=1,dims(1) + | ^ +Warning: 'dims' may be used uninitialized [-Wmaybe-uninitialized] +fock_xc_dm3d.F:64:15: - 397 | call ga_print(g_movecs) - | 2 -...... - 1592 | if (odebug) call ga_print(g_grad) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_hessv3.F... -fock_j_fit.F:17:45: + 64 | integer dims(3),chunk(3) + | ^~~~~~~ +note: 'dims' declared here +fock_xc_dm3d.F:292:72: - 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) - | 1 -Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -fock_xc_dm3d.F:121:54: + 292 | g_dens(1)=g_dens_save(1) + | ^ +Warning: 'g_dens_save[0]' may be used uninitialized [-Wmaybe-uninitialized] +fock_xc_dm3d.F:75:25: - 106 | & calc_type)) then - | 2 -...... - 121 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). + 75 | integer g_dens_3d,g_dens_save(2) + | ^~~~~~~~~~~~~~ +note: 'g_dens_save[0]' was declared here localize.F:58:24: 58 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -16223,6 +16180,7 @@ 571 | call ga_put(g_c,ilo, ihi, s, s, c(1,1), 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_hessv3.F... localize.F:65:24: 65 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -16285,8 +16243,19 @@ 863 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_cam.F... +vectors.F:997:72: + + 997 | end + | ^ +Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] +vectors.F:873:39: + + 873 | logical function movecs_converged(rtdb, basis, scftype, filename) + | ^ +note: '__result_movecs_converged' was declared here Compiling ga_get2eri.F... +Compiling fock_2e_cam.F... +Compiling scf_frozemb.F... Compiling print_integrals.F... fock_2e_cam.F:118:49: @@ -16336,29 +16305,95 @@ 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling scf_frozemb.F... -fock_xc_dm3d.F:297:72: +uhf.F:2011:31: - 297 | do i=1,dims(1) - | ^ -Warning: 'dims' may be used uninitialized [-Wmaybe-uninitialized] -fock_xc_dm3d.F:64:15: + 429 | call movecs_fix_phase(g_movecs) + | 2 +...... + 2011 | call movecs_fix_phase(g_u) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1697:11: - 64 | integer dims(3),chunk(3) - | ^~~~~~~ -note: 'dims' declared here -fock_xc_dm3d.F:292:72: + 361 | if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf)) + | 2 +...... + 1697 | $ max_precond_sub)) max_precond_sub = 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +uhf.F:813:23: - 292 | g_dens(1)=g_dens_save(1) - | ^ -Warning: 'g_dens_save[0]' may be used uninitialized [-Wmaybe-uninitialized] -fock_xc_dm3d.F:75:25: + 397 | call ga_print(g_movecs) + | 2 +...... + 813 | call ga_print(g_a_dens) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:814:23: - 75 | integer g_dens_3d,g_dens_save(2) - | ^~~~~~~~~~~~~~ -note: 'g_dens_save[0]' was declared here + 397 | call ga_print(g_movecs) + | 2 +...... + 814 | call ga_print(g_b_dens) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1005:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1005 | call ga_print(g_a_coul) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1006:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1006 | call ga_print(g_a_exch) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1218:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1218 | call ga_print(g_a_coul) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1219:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1219 | call ga_print(g_b_coul) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1230:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1230 | call ga_print(cuhf_g_falpha) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1231:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1231 | call ga_print(cuhf_g_fbeta) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1592:32: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1592 | if (odebug) call ga_print(g_grad) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf_hessv2_ext.F... -Compiling rohf_hessv3_ext.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -16412,21 +16447,12 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +Compiling rohf_hessv3_ext.F... Compiling uhf_hessv2_ext.F... Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf' -rohf_hessv2_ext.F:102:72: - - 102 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -rohf_hessv2_ext.F:53:15: - - 53 | integer dims(3),chunk(3), - | ^~~~~~~ -note: 'dims' declared here scf_dump_evp_input.F:74:72: 74 | & action="write",status="replace") @@ -16449,40 +16475,30 @@ 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -uhf_hessv2_ext.F:3800:72: +rohf_hessv2_ext.F:102:72: - 3800 | chunk(1) = dims(1) + 102 | chunk(1) = dims(1) | ^ Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:3759:15: +rohf_hessv2_ext.F:53:15: - 3759 | & dims(3),chunk(3) + 53 | integer dims(3),chunk(3), | ^~~~~~~ note: 'dims' declared here -uhf_hessv2_ext.F:2458:72: +uhf_hessv2_ext.F:3800:72: - 2458 | chunk(1) = dims(1) + 3800 | chunk(1) = dims(1) | ^ Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:2418:15: +uhf_hessv2_ext.F:3759:15: - 2418 | & dims(3),chunk(3) + 3759 | & dims(3),chunk(3) | ^~~~~~~ note: 'dims' declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf/fast' -uhf_hessv2_ext.F:343:72: - - 343 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:303:15: - - 303 | & dims(3),chunk(3) - | ^~~~~~~ -note: 'dims' declared here Compiling fock_2e_task.F... -Compiling fock_2e_lab.F... Compiling fock_2e_slab.F... +Compiling fock_2e_lab.F... Compiling fock_labscal.F... Compiling fock_2e_c.F... Compiling fock_scale.F... @@ -16490,6 +16506,16 @@ Compiling schwarz_atom.F... Compiling comp4_ext.F... Compiling schwarz_sh.F... +uhf_hessv2_ext.F:2458:72: + + 2458 | chunk(1) = dims(1) + | ^ +Warning: 'dims' is used uninitialized [-Wuninitialized] +uhf_hessv2_ext.F:2418:15: + + 2418 | & dims(3),chunk(3) + | ^~~~~~~ +note: 'dims' declared here Compiling int2e_file.F... Compiling ao_replicated.F... fock_2e_lab.F:1609:46: @@ -16512,6 +16538,16 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) +uhf_hessv2_ext.F:343:72: + + 343 | chunk(1) = dims(1) + | ^ +Warning: 'dims' is used uninitialized [-Wuninitialized] +uhf_hessv2_ext.F:303:15: + + 303 | & dims(3),chunk(3) + | ^~~~~~~ +note: 'dims' declared here ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -16533,18 +16569,15 @@ | ^~~ note: 'ihi' declared here Compiling xlm_poles.F... +Compiling cheby.F... Compiling fastj.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf' Compiling anlfit.F... -Compiling cheby.F... Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... Compiling vsint.F... Compiling pot_shell.F... Compiling fastj_direct.F... -Compiling fastj_range.f... -Compiling newfmm.F... solver.F:1030:15: 1029 | do j = 0,lmax @@ -16585,7 +16618,7 @@ 999 | n4=n5 | ^ note: 'n5' was declared here -Compiling potential.F... +Compiling fastj_range.f... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -16602,6 +16635,27 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +anlfit.F:615:72: + + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:39: + + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^~~~ +note: 'ptwo' was declared here +Compiling newfmm.F... +anlfit.F:615:72: + + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:39: + + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^~~~ +note: 'ptwo' was declared here newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -16618,17 +16672,8 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling potential.F... Compiling sint.F... -anlfit.F:615:72: - - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:39: - - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^~~~ -note: 'ptwo' was declared here sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) @@ -16639,16 +16684,6 @@ 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) | 1 Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -anlfit.F:615:72: - - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:39: - - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^~~~ -note: 'ptwo' was declared here fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -16659,6 +16694,7 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^~~~~~~ note: 'potgrid' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf' pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -16669,36 +16705,6 @@ 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^~~~~ note: 'start' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:36: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'xo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'yo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:40: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'yo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:44: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'zo' was declared here fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -16759,6 +16765,36 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:36: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^~ +note: 'xo' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'yo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:40: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^~ +note: 'yo' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:44: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^~ +note: 'zo' was declared here solver.F:99:72: 99 | $ write(6,15) etime(tt) - start @@ -16792,8 +16828,8 @@ Compiling grad1.F... Compiling scf_gradient.F... Compiling grad_dens.F... -Compiling grad_inp.F... Compiling ga_reorder.F... +Compiling grad_inp.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gradients' grad_inp.F:45:62: @@ -16827,22 +16863,14 @@ Compiling atwtest.F... Compiling direct_mp2.F... Compiling mointdriver.F... -Compiling moints_1e.F... Compiling moints_dbg.F... +Compiling moints_1e.F... Compiling moints_gsh1.F... -Compiling moints_mem.F... +Compiling moints_mp2.F... Compiling moints_stats.F... +Compiling moints_mem.F... Compiling moints_full.F... -Compiling moints_mp2.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/moints' -moints_mp2.F:167:54: - - 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 2 -...... - 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). mointdriver.F:96:28: 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) @@ -16891,6 +16919,14 @@ 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +moints_mp2.F:167:54: + + 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + | 2 +...... + 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -16922,10 +16958,10 @@ Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) Compiling moints_cutil.c... Compiling moints_aodisk.F... -Compiling moints_2x.F... Compiling moints_6x.F... -Compiling moints_semi.F... +Compiling moints_2x.F... Compiling moints_aux2.F... +Compiling moints_semi.F... moints_aodisk.F:1719:22: 1719 | if (.not.(sprs_verify(llen,klen,itmp(1), @@ -17055,8 +17091,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/moints' Making libraries in nwdft make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft' -Compiling nwdft.F... Making all in include +Compiling nwdft.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/include' nwdft.F:224:57: @@ -17071,14 +17107,14 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/include' Making all in input_dft make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/input_dft' -Compiling dft_inpana.F... Compiling dft_rdinput.F... +Compiling dft_inpana.F... Compiling dft_input.F... -Compiling tol_inp.F... Compiling grid_inp.F... +Compiling xc_inp.F... Compiling conv_inp.F... +Compiling tol_inp.F... Compiling cdft_inp.F... -Compiling xc_inp.F... Compiling occup_input.F... tol_inp.F:70:57: @@ -17088,14 +17124,22 @@ 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -grid_inp.F:144:60: +cdft_inp.F:71:54: - 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) - | 2 + 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) + | 2 ...... - 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) - | 1 + 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cdft_inp.F:89:53: + + 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) + | 2 +...... + 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) @@ -17120,22 +17164,14 @@ 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cdft_inp.F:71:54: +grid_inp.F:144:60: - 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) - | 2 + 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) + | 2 ...... - 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 + 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cdft_inp.F:89:53: - - 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) - | 2 -...... - 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -17261,15 +17297,17 @@ Compiling dft_swapab.F... Compiling dft_main0d.F... Compiling dft_scf.F... -Compiling print_irrep_occp.F... Compiling dft_fockbld.F... +Compiling print_irrep_occp.F... Compiling dft_scfutil.F... Compiling dft_symbr.F... -Compiling fukui.F... Compiling dft_pstat.F... -Compiling dft_canorg.F... +Compiling fukui.F... Compiling dft_diagn.F... Compiling dft_dump_info.F... +Compiling dft_canorg.F... +Compiling dft_fant.F... +Compiling dft_printinfo.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -17318,7 +17356,7 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_fant.F... +Compiling dft_fock_efield.F... dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -17335,48 +17373,21 @@ 193 | if(.not.rtdb_get(rtdb,'zora:cutoff',mt_dbl,1,zoracutoff)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_fock_efield.F... -Compiling dft_printinfo.F... -dft_fockbld.F:207:72: - - 207 | & time2_ke-time1_ke - | ^ -Warning: 'time1_ke' may be used uninitialized [-Wmaybe-uninitialized] -dft_fockbld.F:81:24: - - 81 | double precision time1_ke,time2_ke - | ^~~~~~~~ -note: 'time1_ke' was declared here -dft_fockbld.F:207:72: - - 207 | & time2_ke-time1_ke - | ^ -Warning: 'time2_ke' may be used uninitialized [-Wmaybe-uninitialized] -dft_fockbld.F:81:33: - - 81 | double precision time1_ke,time2_ke - | ^~~~~~~~ -note: 'time2_ke' was declared here -dft_fockbld.F:282:72: - - 282 | & time2_pot-time1_pot - | ^ -Warning: 'time1_pot' may be used uninitialized [-Wmaybe-uninitialized] -dft_fockbld.F:82:24: - - 82 | double precision time1_pot,time2_pot - | ^~~~~~~~~ -note: 'time1_pot' was declared here -dft_fockbld.F:282:72: +Compiling dft_frac_mo.F... +Compiling dft_nwmolden.F... +dft_scfutil.F:109:72: - 282 | & time2_pot-time1_pot - | ^ -Warning: 'time2_pot' may be used uninitialized [-Wmaybe-uninitialized] -dft_fockbld.F:82:34: + 109 | & 1, 1, nbf_ao, 1, 1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +dft_scfutil.F:153:58: - 82 | double precision time1_pot,time2_pot - | ^~~~~~~~~ -note: 'time2_pot' was declared here + 151 | & frac_occ )) frac_occ=.false. + | 2 + 152 | c + 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dft_scf.F:278:43: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -17425,6 +17436,27 @@ 1102 | $ rtdb_get(rtdb,'dft:iatms1', mt_int, nconstr,iatms1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_canorg.F:221:53: + + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 +...... + 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +dft_fockbld.F:207:72: + + 207 | & time2_ke-time1_ke + | ^ +Warning: 'time1_ke' may be used uninitialized [-Wmaybe-uninitialized] +dft_frac_mo.F:59:9: + + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_scf.F:1103:62: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -17441,19 +17473,6 @@ 1104 | $ .and. rtdb_get(rtdb,'dft:fatms1', mt_int, nconstr,fatms1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scfutil.F:109:72: - - 109 | & 1, 1, nbf_ao, 1, 1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -dft_scfutil.F:153:58: - - 151 | & frac_occ )) frac_occ=.false. - | 2 - 152 | c - 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dft_scf.F:1105:62: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -17494,37 +17513,42 @@ 2449 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dft_frac_mo.F... -dft_diagn.F:170:72: +dft_fockbld.F:81:24: - 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 + 81 | double precision time1_ke,time2_ke + | ^~~~~~~~ +note: 'time1_ke' was declared here +dft_fockbld.F:207:72: + + 207 | & time2_ke-time1_ke | ^ -Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] -dft_diagn.F:53:24: +Warning: 'time2_ke' may be used uninitialized [-Wmaybe-uninitialized] +dft_fockbld.F:81:33: - 53 | double precision time1,time2 - | ^~~~~ -note: 'time1' was declared here -Compiling dft_nwmolden.F... -Compiling dft_spinflip.F... -dft_canorg.F:221:53: + 81 | double precision time1_ke,time2_ke + | ^~~~~~~~ +note: 'time2_ke' was declared here +dft_fockbld.F:282:72: - 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. - | 2 -...... - 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dft_frac_mo.F:59:9: + 282 | & time2_pot-time1_pot + | ^ +Warning: 'time1_pot' may be used uninitialized [-Wmaybe-uninitialized] +dft_fockbld.F:82:24: - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_quickguess.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/scf_dft' + 82 | double precision time1_pot,time2_pot + | ^~~~~~~~~ +note: 'time1_pot' was declared here +dft_fockbld.F:282:72: + + 282 | & time2_pot-time1_pot + | ^ +Warning: 'time2_pot' may be used uninitialized [-Wmaybe-uninitialized] +dft_fockbld.F:82:34: + + 82 | double precision time1_pot,time2_pot + | ^~~~~~~~~ +note: 'time2_pot' was declared here +Compiling dft_spinflip.F... dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -17533,6 +17557,18 @@ 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_diagn.F:170:72: + + 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 + | ^ +Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] +dft_diagn.F:53:24: + + 53 | double precision time1,time2 + | ^~~~~ +note: 'time1' was declared here +Compiling dft_quickguess.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/scf_dft' dft_canorg.F:468:72: 468 | dft_nonzvecs=max(noc,dft_nonzvecs) @@ -17573,13 +17609,13 @@ 206 | double precision time1,time2 | ^~~~~ note: 'time2' was declared here -Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... Compiling dft_mxovl.F... +Compiling dft_dencvg.F... Compiling dft_mxspin_ovlp.F... -Compiling dft_scfcvg.F... Compiling dft_s2_value.F... +Compiling dft_scfcvg.F... Compiling diis_bld12.F... Compiling diis_bsolve.F... Compiling diis_core.F... @@ -17627,6 +17663,8 @@ Compiling dft_cg_guess.F... Compiling dft_cg_solve.F... Compiling dft_get_conv_info.F... +Compiling dft_roks_energy.F... +Compiling dft_roks_fock.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -17635,13 +17673,30 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_roks_fock.F... -Compiling dft_roks_energy.F... -Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_2e.F... +Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... Compiling dft_roks_nr_solve.F... Compiling dft_roks_search_precond.F... +dft_roks_hessv_2e.F:298:57: + + 282 | & calc_type)) then + | 2 +...... + 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_roks_step_energy.F... +Compiling dft_uks_energy.F... +dft_roks_energy.F:108:45: + + 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 +...... + 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling dft_uks_hessv_2e.F... dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -17658,6 +17713,7 @@ 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling dft_uks_hessv.F... dft_cg_info.F:72:55: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -17666,18 +17722,6 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_roks_step_energy.F... -Compiling dft_uks_energy.F... -dft_roks_energy.F:108:45: - - 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling dft_uks_hessv_2e.F... -Compiling dft_uks_hessv.F... dft_roks_fock.F:385:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -17718,15 +17762,6 @@ 451 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_roks_hessv_2e.F:298:57: - - 282 | & calc_type)) then - | 2 -...... - 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_uks_nr_solve.F... dft_roks_nr_solve.F:292:72: 292 | & time2_rot-time1_rot @@ -17747,7 +17782,46 @@ 58 | double precision time1_rot, time2_rot | ^~~~~~~~~ note: 'time2_rot' was declared here -Compiling dft_uks_search_precond.F... +dft_roks_hessv_2e.F:265:72: + + 265 | & time2_2e-time1_2e + | ^ +Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:24: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time1_2e' was declared here +dft_roks_hessv_2e.F:265:72: + + 265 | & time2_2e-time1_2e + | ^ +Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:34: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time2_2e' was declared here +dft_roks_hessv_2e.F:371:72: + + 371 | & time2_xc-time1_xc + | ^ +Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:44: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time1_xc' was declared here +dft_roks_hessv_2e.F:371:72: + + 371 | & time2_xc-time1_xc + | ^ +Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:54: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time2_xc' was declared here dft_cg_solve.F:120:11: 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. @@ -17756,7 +17830,7 @@ 120 | & ssmear))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_uks_step_energy.F... +Compiling dft_uks_nr_solve.F... dft_uks_energy.F:331:49: 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then @@ -17765,6 +17839,8 @@ 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling dft_uks_search_precond.F... +Compiling dft_uks_step_energy.F... dft_roks_fock.F:436:72: 436 | & time2_2e-time1_2e @@ -17805,44 +17881,44 @@ 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here -dft_roks_hessv_2e.F:265:72: +dft_uks_energy.F:251:72: - 265 | & time2_2e-time1_2e + 251 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:24: +dft_uks_energy.F:26:24: - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time1_2e' was declared here -dft_roks_hessv_2e.F:265:72: +dft_uks_energy.F:251:72: - 265 | & time2_2e-time1_2e + 251 | & time2_2e-time1_2e | ^ Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:34: +dft_uks_energy.F:26:34: - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_2e' was declared here -dft_roks_hessv_2e.F:371:72: +dft_uks_energy.F:272:72: - 371 | & time2_xc-time1_xc + 272 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:44: +dft_uks_energy.F:26:44: - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time1_xc' was declared here -dft_roks_hessv_2e.F:371:72: +dft_uks_energy.F:272:72: - 371 | & time2_xc-time1_xc + 272 | & time2_xc-time1_xc | ^ Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:54: +dft_uks_energy.F:26:54: - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here dft_uks_hessv_2e.F:204:72: @@ -17905,46 +17981,6 @@ 46 | double precision time1_rot, time2_rot | ^~~~~~~~~ note: 'time2_rot' was declared here -dft_uks_energy.F:251:72: - - 251 | & time2_2e-time1_2e - | ^ -Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:24: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_2e' was declared here -dft_uks_energy.F:251:72: - - 251 | & time2_2e-time1_2e - | ^ -Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:34: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_2e' was declared here -dft_uks_energy.F:272:72: - - 272 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:44: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_xc' was declared here -dft_uks_energy.F:272:72: - - 272 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:54: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_xc' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -17964,16 +18000,8 @@ Compiling grad1_so.F... Compiling diis_driver_so.F... Compiling diis_bsolve_so.F... -Compiling diis_core_so.F... Compiling diis_bld12_so.F... -grad_force_so.F:269:63: - - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling diis_core_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -17992,8 +18020,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling diis_hamwgt_so.F... Compiling diis_refvec_so.F... -Compiling getv_coul.F... -Compiling movecs_anal_so.F... dft_scf_so.F:311:37: 305 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18002,6 +18028,55 @@ 311 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +grad_force_so.F:269:63: + + 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 268 | $ ocdfit = .false. + 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_scf_so.F:708:60: + + 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 708 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_scf_so.F:1289:48: + + 1254 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) + | 2 +...... + 1289 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_scf_so.F:1886:32: + + 1884 | call ecce_print1 ('iteration counter', mt_int, iter, 1) + | 2 + 1885 | call ecce_print1 ('iterative total energy difference', + 1886 | & mt_dbl, -etold+etnew, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_scf_so.F:2316:53: + + 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 2316 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_scf_so.F:2341:53: + + 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 2341 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling movecs_anal_so.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -18066,52 +18141,11 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf_so.F:708:60: - - 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 708 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf_so.F:1289:48: - - 1254 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) - | 2 -...... - 1289 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf_so.F:1886:32: - - 1884 | call ecce_print1 ('iteration counter', mt_int, iter, 1) - | 2 - 1885 | call ecce_print1 ('iterative total energy difference', - 1886 | & mt_dbl, -etold+etnew, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf_so.F:2316:53: - - 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 2316 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf_so.F:2341:53: - - 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 2341 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_exch0.F... +Compiling getv_coul.F... Compiling getv_exchX.F... +Compiling getv_exch0.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... -Compiling getv_dftxc.F... -Compiling sym_mo_adapt_so.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -18128,19 +18162,12 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling getv_dftxc.F... +Compiling sym_mo_adapt_so.F... Compiling sym_char_tab_so.F... -Compiling sym_mo_ap_op_so.F... Compiling scf_sym_adap_so.F... +Compiling sym_mo_ap_op_so.F... Compiling sym_op_clsfy_so.F... -Compiling ga_orth_mos_so.F... -Compiling ga_orthog_so.F... -sym_mo_adapt_so.F:436:30: - - 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') - | 2 - 436 | call ga_igop(msg_sym_2, irs, nvec, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -18157,21 +18184,15 @@ 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_op_cname_so.F... -Compiling grad_dens_so2.F... -dft_scf_so.F:1760:72: - - 1760 | ihigh = nfilled + nmo_fon + nmo_fon2 - | ^ -Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] -Compiling dft_scf_utils_so.F... -dft_scf_so.F:60:15: +Compiling ga_orth_mos_so.F... +sym_mo_adapt_so.F:436:30: - 60 | integer nfilled, ilow, ihigh - | ^~~~~~~ -note: 'nfilled' was declared here -Compiling dft_frac_mo_so.F... -Compiling xc_exso.F... + 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') + | 2 + 436 | call ga_igop(msg_sym_2, irs, nvec, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ga_orthog_so.F... sym_mo_adapt_so.F:343:18: 343 | if(i1 .eq. pair)i1 = i2 @@ -18187,11 +18208,16 @@ 349 | irs(i) = i1 | ^ Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] +Compiling sym_op_cname_so.F... sym_mo_adapt_so.F:43:46: 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair | ^~ note: 'i2' was declared here +Compiling grad_dens_so2.F... +Compiling dft_scf_utils_so.F... +Compiling dft_frac_mo_so.F... +Compiling xc_exso.F... dft_frac_mo_so.F:59:9: 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) @@ -18201,6 +18227,16 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling getv_coul_cd.F... +dft_scf_so.F:1760:72: + + 1760 | ihigh = nfilled + nmo_fon + nmo_fon2 + | ^ +Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] +dft_scf_so.F:60:15: + + 60 | integer nfilled, ilow, ihigh + | ^~~~~~~ +note: 'nfilled' was declared here vectors_so.F:676:72: 676 | end @@ -18232,11 +18268,11 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/coulomb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/coulomb' Compiling dft_3cincor.F... -Compiling dft_mem3c.F... Compiling dft_fitcd.F... +Compiling dft_get2eri.F... Compiling dft_fitvc.F... +Compiling dft_mem3c.F... Compiling dft_genspm.F... -Compiling dft_get2eri.F... Compiling dft_getspm.F... Compiling dft_getvc.F... Compiling dft_n3c.F... @@ -18271,10 +18307,10 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/coulomb' Making all in xc make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/xc' +Compiling xc_getv.F... Compiling xc_getvxc.F... Compiling xc_exact_pot.F... Compiling xc_sicutil.F... -Compiling xc_getv.F... Compiling chk_dens.F... Compiling xc_util.F... Compiling xc_chkdispauto.F... @@ -18316,12 +18352,12 @@ 2ndDerivB97.c:501:10: note: 'Gec_b0_rb' was declared here 501 | double Gec_b0_rb,Gec_b0_rbrb; | ^~~~~~~~~ -Compiling a_dist.F... Compiling xc_eval_basis.F... +Compiling a_dist.F... Compiling eumac.F... +Compiling setACmat.F... Compiling qdist.F... Compiling scat_mat.F... -Compiling setACmat.F... Compiling xc_becke88.F... Compiling xc_dirac.F... Compiling xc_bnl.F... @@ -18330,6 +18366,8 @@ Compiling xc_hfexch.F... Compiling xc_lebedev.F... Compiling xc_lyp88.F... +Compiling xc_perdew86.F... +Compiling xc_perdew91.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -18338,8 +18376,6 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling xc_perdew86.F... -Compiling xc_perdew91.F... Compiling xc_pw91lda.F... Compiling xc_pw91ldag.F... Compiling xc_rhogen.F... @@ -18351,6 +18387,7 @@ Compiling xc_vwn_4.F... Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... +Compiling xc_fd.F... xc_eval_fnl.F:2063:29: 2063 | & 0d0, .false., 0d0, @@ -18361,7 +18398,6 @@ 2063 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_fd.F... Compiling xc_pbe96.F... Compiling xc_hcth.F... Compiling xc_xpbe96.F... @@ -18369,6 +18405,7 @@ Compiling xc_tarad.F... Compiling xc_murakn.F... Compiling xc_mitani.F... +Compiling xc_mitani_dmr.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -18410,11 +18447,17 @@ | ^~~~~ note: 'nlfac' was declared here Compiling xc_signf.F... -Compiling xc_mitani_dmr.F... Compiling xc_gill96.F... Compiling xc_xmpw91.F... Compiling xc_xpkzb99.F... Compiling xc_cpkzb99.F... +Compiling xc_cMpbe96.F... +Compiling xc_xtpss03.F... +Compiling xc_ctpss03.F... +Compiling xc_oep.F... +Compiling xc_sic_pert.F... +Compiling xc_sic.F... +Compiling localize_sic.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -18455,13 +18498,6 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^~~~~ note: 'nlfac' was declared here -Compiling xc_cMpbe96.F... -Compiling xc_xtpss03.F... -Compiling xc_ctpss03.F... -Compiling xc_oep.F... -Compiling xc_sic_pert.F... -Compiling xc_sic.F... -Compiling localize_sic.F... Compiling xc_optx.F... Compiling xc_optc.F... Compiling xc_atomblock.F... @@ -18476,6 +18512,7 @@ Compiling xc_cm05.F... Compiling xc_xpw6.F... Compiling xc_xvs98.F... +Compiling xc_cvs98.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -18586,7 +18623,6 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^~~ note: 'at9' was declared here -Compiling xc_cvs98.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -18627,6 +18663,48 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^~~~ note: 'sss4' was declared here +Compiling xc_xm06.F... +Compiling xc_cm06.F... +xc_cm05.F:220:72: + + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp1' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:37: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^~~~~ +note: 'sopp1' was declared here +xc_cm05.F:220:72: + + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp2' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:43: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^~~~~ +note: 'sopp2' was declared here +xc_cm05.F:220:72: + + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp3' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:50: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^~~~~ +note: 'sopp3' was declared here +xc_cm05.F:220:72: + + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp4' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:57: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^~~~~ +note: 'sopp4' was declared here xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -18712,48 +18790,6 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^~~~~~~~~~~~ note: 'd2fatnumdtda' was declared here -Compiling xc_xm06.F... -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp1' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:37: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp1' was declared here -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp2' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:43: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp2' was declared here -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp3' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:50: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp3' was declared here -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp4' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:57: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp4' was declared here -Compiling xc_cm06.F... Compiling xc_spbe96.F... Compiling xc_kt1.F... Compiling xc_ssbD_1.F... @@ -18767,9 +18803,6 @@ Compiling hse08fx.F... Compiling xc_xsogga.F... Compiling xc_xmvs15.F... -Compiling xc_xm11.F... -Compiling xc_xmn12.F... -Compiling xc_xmn15.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -18855,11 +18888,10 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^~~~ note: 'cxb5' was declared here -Compiling xc_cm11.F... +Compiling xc_xm11.F... +Compiling xc_xmn12.F... +Compiling xc_xmn15.F... Compiling xc_csogga.F... -Compiling steric_energy.F... -Compiling xc_3rd_deriv.F... -Compiling xc_xpw86.F... xc_csogga.F:65:24: 65 | double precision CcA(0:5),CcB(0:5) @@ -18878,6 +18910,10 @@ xc_csogga.F:65:33: Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:33: Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:33: Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_cm11.F... +Compiling steric_energy.F... +Compiling xc_3rd_deriv.F... +Compiling xc_xpw86.F... Compiling xc_xb86b.F... Compiling xc_xdm.F... Compiling ts_eval_fnl.F... @@ -19003,17 +19039,15 @@ 210 | CC32 = 7.61661D+01 | ^~~~ Warning: 'cc32' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_cscan.F... xc_xn12.F:211:8: 211 | CC33 = -2.41834D+00 | ^~~~ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_cscanl.F... -Compiling xc_cscan.F... Compiling xc_xscanl.F... +Compiling xc_cscanl.F... Compiling ts_pc.F... -Compiling xc_xncap.F... -Compiling xc_xr2scan.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -19169,7 +19203,6 @@ 159 | double precision dadp,dadg,dadt,dadr | ^~~~ note: 'dadt' was declared here -Compiling xc_xr2scanl.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -19230,8 +19263,9 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^~~~~~~~ note: 'dalphadt' was declared here -Compiling xc_cr2scan.F... -Compiling xc_cr2scanl.F... +Compiling xc_xncap.F... +Compiling xc_xr2scan.F... +Compiling xc_xr2scanl.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -19257,6 +19291,8 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^~~~~ Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_cr2scan.F... +Compiling xc_cr2scanl.F... Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... @@ -19286,8 +19322,8 @@ Making all in util make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/util' Compiling ga_chol_seq.F... -Compiling ga_inv_seq.F... Compiling dft_invio.F... +Compiling ga_inv_seq.F... Compiling dft_print_mats.F... Compiling dft_save_mats.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/util' @@ -19301,19 +19337,19 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_gather.F... Compiling dft_header.F... -Compiling dft_scatter.F... Compiling dft_mpole.F... +Compiling dft_scatter.F... Compiling dft_tstamp.F... Compiling dft_pstrace.F... -Compiling get_col.F... Compiling movecs_log.F... +Compiling get_col.F... Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... Compiling dft_frozemb_fde.F... Compiling int_1e_fde.F... Compiling sca_lab_mat.F... -Compiling dft_genutils.F... Compiling dft_utilmap.F... +Compiling dft_genutils.F... Compiling dft_cholinv.F... dft_genutils.F:125:28: @@ -19383,18 +19419,17 @@ Making all in grid make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/grid' Compiling grid_sic.F... -Compiling grid_checks.F... Compiling grid_balance.F... +Compiling grid_checks.F... +Compiling grid_setquad.F... Compiling grid_rtrunc.F... Compiling grid_atom_type_info.F... -Compiling grid_setquad.F... Compiling grid_setrad.F... Compiling grid_setang.F... +Compiling grid_invariant.F... Compiling grid_list.F... Compiling grid_setspac_params.F... -Compiling grid_invariant.F... Compiling grid_acc_def.F... -Compiling grid_memory.F... grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -19403,6 +19438,7 @@ 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling grid_memory.F... grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -19411,31 +19447,6 @@ 235 | call ycopy(9,qrot,1,qin,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_invariant.F:107:22: - - 107 | call ycopy(9,qrot,1,c,1) - | 1 -...... - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling grid_update_rtdb.F... -grid_acc_def.F:336:57: - - 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_acc_def.F:598:56: - - 420 | & job_grid_acc)) - | 2 -...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). grid_list.F:143:25: 143 | if (r.lt.r1) then @@ -19476,6 +19487,31 @@ 33 | & r4, RR, q1 | ^~ note: 'r4' was declared here +grid_invariant.F:107:22: + + 107 | call ycopy(9,qrot,1,c,1) + | 1 +...... + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling grid_update_rtdb.F... +grid_acc_def.F:336:57: + + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_acc_def.F:598:56: + + 420 | & job_grid_acc)) + | 2 +...... + 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling grid_tasks.F... grid_update_rtdb.F:33:66: @@ -19485,21 +19521,6 @@ 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_update_rtdb.F:36:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_gen_pts.F... -Compiling grid_neighb.F... -Compiling grid_setspac.F... -Compiling grid_gaussq.F... -Compiling grid_cleanup.F... -Compiling grid_finpts.F... -Compiling grid_init.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -19516,6 +19537,14 @@ 112 | call ga_dgop(msg_igop_tru4,shiftm,ntypes,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_update_rtdb.F:36:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_rtrunc.F:116:33: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -19524,10 +19553,11 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_loop.F... -Compiling dftg_loop.F... -Compiling grid_xcfit.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/grid' +Compiling grid_gen_pts.F... +Compiling grid_setspac.F... +Compiling grid_neighb.F... +Compiling grid_cleanup.F... +Compiling grid_gaussq.F... grid_checks.F:66:72: 66 | iangquad=iag_old @@ -19538,6 +19568,11 @@ 31 | , k_iscr,l_iscr,k_rq,l_rq,iag_old | ^~~~~~~ note: 'iag_old' was declared here +Compiling grid_finpts.F... +Compiling grid_init.F... +Compiling grid_loop.F... +Compiling grid_xcfit.F... +Compiling dftg_loop.F... grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -19546,18 +19581,29 @@ 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/grid' Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... Compiling grid_sswold.F... -Compiling grid_beckew.F... Compiling grid_signf.F... +Compiling grid_beckew.F... Compiling grid_quadvw.F... Compiling grid_quadvw1.F... Compiling grid_bucket.F... -Compiling grid_utils.F... Compiling grid_sympts.F... +Compiling grid_utils.F... Compiling grid_qpts.F... +grid_sympts.F:146:17: + + 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) + | 1 +...... + 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling grid_quadv0.F... +Compiling grid_quadv0a.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -19568,16 +19614,6 @@ 36 | double precision ass,distnc,distnn,wsum | ^~~ note: 'ass' was declared here -Compiling grid_quadv0.F... -Compiling grid_quadv0a.F... -grid_sympts.F:146:17: - - 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) - | 1 -...... - 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling grid_quadv0b.F... Compiling grid_quadvc.F... Compiling grid_file.F... @@ -19606,14 +19642,6 @@ 804 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0.F:936:47: 218 | & pname//'could not open grid file',0,DISK_ERR) @@ -19622,6 +19650,14 @@ 936 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -19789,33 +19825,15 @@ Compiling dft_grad_top.F... Compiling dftg_getxc.F... Compiling dft_gradients.F... +Compiling dftg_getcden.F... +Compiling dftg_getxden.F... Compiling grad_dft.F... Compiling dftg_gridpart.F... -Compiling dftg_getcden.F... Compiling dftg_gridv0a.F... -Compiling dftg_getxden.F... Compiling dftg_gridv0.F... Compiling dftg_gridv0b.F... Compiling dftg_griddo.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/dftgrad' -dftg_gridv0.F:195:9: - - 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) - | 2 -...... - 195 | & ldew))ldew=.true. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dftg_gridv0.F:33:28: - - 33 | . iga_dens, force, 0d0, 0, 1, natoms, - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-2 and scalar) -dftg_gridv0.F:33:33: - - 33 | . iga_dens, force, 0d0, 0, 1, natoms, - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) dftg_gridv0a.F:147:56: 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) @@ -19839,6 +19857,40 @@ 50 | double precision tol_rho_scf ! store scf tol_rho before hack | ^~~~~~~~~~~ note: 'tol_rho_scf' was declared here +dftg_gridv0.F:195:9: + + 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) + | 2 +...... + 195 | & ldew))ldew=.true. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dftg_gridv0b.F:332:22: + + 294 | & natoms, 1,1,1, + | 2 +...... + 332 | N natoms, curatoms, ncuratoms, 1, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dftg_gridv0.F:33:28: + + 33 | . iga_dens, force, 0d0, 0, 1, natoms, + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-2 and scalar) +dftg_gridv0b.F:574:14: + + 549 | & 0d0,0,3*ncuratoms, + | 2 +...... + 574 | & curatoms, ncuratoms, 1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +dftg_gridv0.F:33:33: + + 33 | . iga_dens, force, 0d0, 0, 1, natoms, + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -19871,26 +19923,10 @@ 657 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dftg_gridv0b.F:332:22: - - 294 | & natoms, 1,1,1, - | 2 -...... - 332 | N natoms, curatoms, ncuratoms, 1, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dftg_gridv0b.F:574:14: - - 549 | & 0d0,0,3*ncuratoms, - | 2 -...... - 574 | & curatoms, ncuratoms, 1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling dftg_cdfit.F... Compiling dftg_quadv0b.F... -Compiling dftg_grad2.F... Compiling dint_block_j.F... +Compiling dftg_grad2.F... Compiling j_nucder_gen.F... Compiling dftg_beckew.F... Compiling dftg_wderiv.F... @@ -19945,14 +19981,14 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft' Compiling tddft_energy.F... Compiling tddft_input.F... -Compiling tddft_init.F... Compiling tddft_memory.F... Compiling tddft_iguess.F... +Compiling tddft_init.F... Compiling tddft_dump.F... Compiling tddft_davidson.F... -Compiling tddft_transfm.F... Compiling tddft_contract.F... Compiling tddft_epsilon.F... +Compiling tddft_transfm.F... Compiling tddft_subspace.F... Compiling tddft_diagon.F... tddft_input.F:105:53: @@ -19971,22 +20007,6 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 -...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -20075,7 +20095,23 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling tddft_residual.F... +tddft_davidson.F:262:51: + + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 2 +...... + 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling tddft_analysis.F... Compiling tddft_dftinit.F... Compiling tddft_finalize.F... @@ -20119,10 +20155,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling tddft_checkpoint.F... Compiling tddft_restart.F... -Compiling tddft_s2.F... -Compiling tddft_simpleso.F... -Compiling tddft_lanczos_tda.F... -Compiling tddft_lanczos.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -20131,7 +20163,13 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_s2.F... +Compiling tddft_simpleso.F... +Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... +Compiling tddft_prod_v.F... +Compiling tddft_basis.F... tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -20148,8 +20186,15 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_prod_v.F... -Compiling tddft_basis.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft' +tddft_basis.F:105:29: + + 61 | call int_init(rtdb, 1, cd_bas_han) + | 2 +...... + 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -20166,15 +20211,6 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft' -tddft_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 -...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -20204,45 +20240,18 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft' Making all in lr_tddft_grad make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft_grad' -Compiling tddft_gradient.F... Compiling tddft_grad_init.F... Compiling tddft_grad_input.F... Compiling tddft_grad_finalize.F... -Compiling tddft_grad_ints.F... +Compiling tddft_gradient.F... Compiling tddft_grad_print_info.F... +Compiling tddft_grad_ints.F... Compiling tddft_grad_print_header.F... -Compiling tddft_grad_root_e.F... Compiling tddft_grad_e.F... +Compiling tddft_grad_root_e.F... Compiling tddft_grad_mo.F... Compiling tddft_grad_xy.F... Compiling tddft_grad_load_mo.F... -tddft_grad_init.F:179:56: - - 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) - | 2 -...... - 179 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -tddft_grad_init.F:201:53: - - 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) - | 2 -...... - 201 | if (.not.rtdb_get(rtdb,'dft:delta_ac',mt_dbl,1,shift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_grad_init.F:412:24: - - 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) - | 2 -...... - 412 | + solve_thresh)) solve_thresh=1.0d-4 - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_load_xy.F... -Compiling tddft_grad_tp.F... -Compiling tddft_grad_compute_t.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -20275,14 +20284,39 @@ 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_r.F... +tddft_grad_init.F:179:56: + + 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) + | 2 +...... + 179 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +tddft_grad_init.F:201:53: + + 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) + | 2 +...... + 201 | if (.not.rtdb_get(rtdb,'dft:delta_ac',mt_dbl,1,shift)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_grad_init.F:412:24: + + 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) + | 2 +...... + 412 | + solve_thresh)) solve_thresh=1.0d-4 + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_tp.F... +Compiling tddft_grad_compute_t.F... +Compiling tddft_grad_load_xy.F... Compiling tddft_grad_compute_r.F... +Compiling tddft_grad_r.F... Compiling tddft_grad_trans_mo2ao.F... Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... -Compiling tddft_grad_epsilon.F... -Compiling tddft_grad_solve_product.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -20291,17 +20325,27 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_epsilon.F... +Compiling tddft_grad_solve_product.F... tddft_grad_trans_mo2ao.F:196:72: 196 | ahi(1) = ir | ^ Warning: 'iroot' may be used uninitialized [-Wmaybe-uninitialized] +tddft_grad_solve_product.F:125:19: + + 91 | call ga_zero(g_x_3d_ao) + | 2 +...... + 125 | call ga_zero(g_Ax_3d_mo) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_grad_trans_mo2ao.F:98:15: 98 | integer iroot ! the first root to be transformed | ^~~~~ note: 'iroot' was declared here +Compiling tddft_grad_solve_precond.F... tddft_grad_trans_ao2mo.F:199:72: 199 | blo(1) = (ip-1)*nroot+ir @@ -20312,23 +20356,11 @@ 98 | integer iroot ! the first root to be transformed | ^~~~~ note: 'iroot' was declared here -tddft_grad_solve_product.F:125:19: - - 91 | call ga_zero(g_x_3d_ao) - | 2 -...... - 125 | call ga_zero(g_Ax_3d_mo) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... Compiling tddft_grad_get_dens.F... -Compiling tddft_grad_compute_g.F... -Compiling tddft_grad_grad_1e.F... -Compiling tddft_grad_grad_2e.F... -Compiling tddft_grad_make_2pdm.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -20337,11 +20369,14 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_compute_g.F... +Compiling tddft_grad_grad_1e.F... +Compiling tddft_grad_grad_2e.F... +Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... Compiling tddft_grad_print_array.F... -Compiling tddft_grad_compute_energy.F... Compiling tddft_grad_anti_symmetrize.F... -Compiling tddft_grad_gxc.F... +Compiling tddft_grad_compute_energy.F... tddft_grad_compute_g.F:826:42: 624 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -20366,9 +20401,11 @@ 953 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_gxc.F... Compiling tddft_grad_irreg_acc.F... Compiling tddft_grad_fxc_l.F... Compiling tddft_grad_fix_exc.F... +Compiling tddft_grad_store_gradient.F... tddft_grad_irreg_acc.F:149:72: 149 | ld(2) = lenk @@ -20380,9 +20417,10 @@ | ^~~~ note: 'lenk' was declared here Compiling tddft_grad_util_print.F... -Compiling tddft_grad_store_gradient.F... Compiling tddft_grad_solve_load_x.F... Compiling tddft_grad_solve_save_x.F... +Compiling tddft_grad_dxcdmat.F... +Compiling tddft_grad_dfxc.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -20391,8 +20429,6 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_dfxc.F... Compiling tddft_grad_quadv0b.F... Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... @@ -20438,6 +20474,8 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... +Compiling dft_zora_EPR-NMR_tools.F... +Compiling zora_getv_EPR.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -20453,9 +20491,8 @@ 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_zora_EPR-NMR_tools.F... -Compiling zora_getv_EPR.F... Compiling calc_zora_EPR.F... +Compiling dft_zora_Hyperfine.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -20466,7 +20503,31 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^~~~~~~ note: 'scf_dbl' was declared here -Compiling dft_zora_Hyperfine.F... +Compiling zora_getv_HFine.F... +dft_zora_EPR.F:47:32: + + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 426 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_NMR.F:1086:37: + + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +...... + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: + + 66 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -20523,31 +20584,6 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -dft_zora_EPR.F:47:32: - - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 426 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_NMR.F:1086:37: - - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -...... - 1086 | $ giaoatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_NMR.F:66:32: - - 66 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling zora_getv_HFine.F... Compiling calc_zora_HFine.F... Compiling zora_getv_sf.F... dft_zora_rhos.F:487:15: @@ -20602,7 +20638,6 @@ note: 'g_dens0[1]' was declared here Compiling zora_getv_so.F... Compiling calc_EFG.F... -Compiling calc_zora_sf.F... dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -20619,9 +20654,7 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... +Compiling calc_zora_sf.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -20638,6 +20671,7 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling calc_zora_so.F... zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -20658,6 +20692,8 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^~~~~~~~~~ note: 'g_dens0[1]' was declared here +Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... Compiling zora_recalc.F... dft_zora_Hyperfine.F:814:72: @@ -20722,25 +20758,27 @@ Compiling zmat_diag.F... Compiling zmat_inv.F... Compiling zmat_checksum.F... -Compiling zmat_max_abs_elem.F... Compiling zmat_spectral_range.F... +Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... -zmat_max_abs_elem.F:47:72: +zmat_checksum.F:44:72: - 47 | $ call errquit (pname//"n1 must equal n2") + 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +pack_buffer2ga.F:138:39: + + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + | 2 +...... + 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). zmat_spectral_range.F:55:72: 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_checksum.F:44:72: - - 44 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling elem_compare.F... pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -20749,6 +20787,12 @@ 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling elem_compare.F... +zmat_max_abs_elem.F:47:72: + + 47 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -20759,14 +20803,6 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -pack_buffer2ga.F:138:39: - - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) - | 2 -...... - 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling calc_array_partitioning.F... zmat_inv.F:240:72: @@ -20924,8 +20960,6 @@ Compiling rt_tddft_zdens_tot_movecs.F... Compiling rt_tddft_restart.F... Compiling rt_tddft_mocap.F... -Compiling rt_tddft_calc_dip_contribs.F... -Compiling rt_tddft_spatialcap.F... rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -20934,8 +20968,9 @@ 240 | call ga_brdcst(100002, tt_in, msglen, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling rt_tddft_calc_dip_contribs.F... +Compiling rt_tddft_spatialcap.F... Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -20944,6 +20979,7 @@ 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling rt_tddft_complex_evals.F... rt_tddft_excite.F:80:35: 80 | call rt_tddft_update_fields (params, tt) @@ -20994,11 +21030,10 @@ Compiling rt_tddft_input_field.F... Compiling rt_tddft_input_print.F... Compiling rt_tddft_input_excite.F... -Compiling rt_tddft_input_tolerances.F... Compiling rt_tddft_input_visualization.F... +Compiling rt_tddft_input_tolerances.F... Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... -Compiling rt_tddft_input.F... rt_tddft_input_put_defaults.F:110:20: 63 | $ mt_log,1,.true.)) @@ -21015,6 +21050,15 @@ 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling rt_tddft_input.F... +rt_tddft_input_mocap.F:120:61: + + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 +...... + 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -21047,6 +21091,11 @@ 136 | $ 1,use_dmat)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +rt_tddft_input_spatialcap.F:212:72: + + 212 | qmin(1) = qmin(1)*posconv + | ^ +Warning: 'posconv' may be used uninitialized [-Wmaybe-uninitialized] rt_tddft_input.F:373:72: 373 | call errquit (pname//"invalid propagator: "//method) @@ -21062,19 +21111,6 @@ 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input_mocap.F:120:61: - - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 -...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input_spatialcap.F:212:72: - - 212 | qmin(1) = qmin(1)*posconv - | ^ -Warning: 'posconv' may be used uninitialized [-Wmaybe-uninitialized] rt_tddft_input_spatialcap.F:37:27: 37 | double precision :: posconv @@ -21098,8 +21134,8 @@ Compiling rt_tddft_init_check_params.F... Compiling rt_tddft_init_overlap_canorg.F... Compiling rt_tddft_init_common.F... -Compiling rt_tddft_clean.F... Compiling task_rt_tddft.F... +Compiling rt_tddft_clean.F... rt_tddft_init_rtdb.F:38:22: 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// @@ -21126,8 +21162,8 @@ Making all in canorg make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/canorg' Compiling canorg_check.F... -Compiling canorg_clean.F... Compiling canorg_init.F... +Compiling canorg_clean.F... Compiling canorg_trans.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/canorg' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwdft.lock @@ -21138,8 +21174,8 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/canorg' Making all in propagators make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/propagators' -Compiling exp_diag.F... Compiling exp_pseries.F... +Compiling exp_diag.F... Compiling prop_euler.F... Compiling prop_magnus_exp_bch.F... Compiling prop_magnus_exp_bch_scaled.F... @@ -21166,8 +21202,8 @@ Making all in closedshell make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/closedshell' Compiling zfock_cs_build.F... -Compiling zfock_cs_core.F... Compiling zfock_cs_core_scalarzora.F... +Compiling zfock_cs_core.F... Compiling zfock_cs_coulcdfit.F... Compiling zfock_cs_coul_exchre.F... Compiling zfock_cs_coul.F... @@ -21208,10 +21244,10 @@ Compiling zfock_os_build.F... Compiling zfock_os_core.F... Compiling zfock_os_core_scalarzora.F... -Compiling zfock_os_coulcdfit.F... Compiling zfock_os_coul.F... -Compiling zfock_os_dftxc.F... +Compiling zfock_os_coulcdfit.F... Compiling zfock_os_exch.F... +Compiling zfock_os_dftxc.F... Compiling rt_tddft_os_init.F... Compiling rt_tddft_os_confirm.F... Compiling rt_tddft_os_prop.F... @@ -21285,10 +21321,10 @@ Compiling x2c_getw_scalar.F... Compiling x2c_getw_efg_scalar.F... Compiling x2c_getw_moment_scalar.F... -Compiling calc_x2c_1e_scalar_ga.F... Compiling calc_x2c_efg_scalar.F... -Compiling calc_x2c_wefg_scalar.F... +Compiling calc_x2c_1e_scalar_ga.F... Compiling calc_x2c_moment_scalar.F... +Compiling calc_x2c_wefg_scalar.F... Compiling calc_x2c_wmoment_scalar.F... Compiling calc_x2c_hfc_scalar.F... Compiling write_x2c_pc_dip.F... @@ -21298,11 +21334,6 @@ 687 | info = ga_cholesky('L', g_m, -1) | 1 Warning: More actual than formal arguments in procedure call at (1) -calc_x2c_hfc_scalar.F:227:72: - - 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_13' at (1) calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -21343,6 +21374,11 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +calc_x2c_hfc_scalar.F:227:72: + + 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_13' at (1) Compiling x2c_utils.F... Compiling x2c_scf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/x2c' @@ -21361,20 +21397,19 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft' Making libraries in rimp2 make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rimp2' -Compiling rimp2_v_e2.F... Compiling mk_1d_shdist.F... +Compiling rimp2_v_e2.F... Compiling ga_by_shells.F... -Compiling xf3ci_step3.F... Compiling xf3ci_step12.F... +Compiling xf3ci_step3.F... Compiling xform_3cints.F... Compiling occ_ranges.F... Compiling rimp2_xf.F... Compiling close_3ci.F... -Compiling open_3ci.F... Compiling put_3cints.F... +Compiling open_3ci.F... Compiling get_3cints.F... Compiling rimp2.F... -Compiling dgecop.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -21383,13 +21418,20 @@ 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling max_v_diag.F... +Compiling dgecop.F... Compiling lnblnk.f... +Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... +rimp2.F:130:54: + + 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling pr_corr_map.F... -Compiling prog_report.F... -Compiling xf3ci_mem12.F... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -21398,15 +21440,9 @@ 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling prog_report.F... +Compiling xf3ci_mem12.F... Compiling iamax.f... -rimp2.F:130:54: - - 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling rimp2_e_mem.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rimp2' rimp2_e_mem.F:124:12: @@ -21417,8 +21453,8 @@ 124 | $ Mem_Avail, MA_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rimp2_denom.F... Compiling sum_pairs.F... +Compiling rimp2_denom.F... Compiling xf3ci_s12a.F... Compiling xf3ci_s12b.F... Compiling eval_3ci.F... @@ -21433,42 +21469,40 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rimp2' Making libraries in stepper make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/stepper' +Compiling stpr_clnstp.F... Compiling stpr_cheker.F... Compiling stpr_chkhess.F... -Compiling stpr_clnstp.F... Compiling stpr_cneed.f... -Compiling stpr_cross.f... Compiling stpr_driver.F... -Compiling stpr_formup.F... +Compiling stpr_cross.f... Compiling stpr_fndmde.F... -Compiling stpr_gmass.f... -Compiling stpr_hesupd.F... -Compiling stpr_hmass.f... -Compiling stpr_inihes.F... stpr_chkhess.F:31:10: 31 | IF (LSYM) THEN | ^ Warning: 'lsym' may be used uninitialized [-Wmaybe-uninitialized] +Compiling stpr_formup.F... +Compiling stpr_gmass.f... stpr_chkhess.F:11:15: 11 | LOGICAL LSYM | ^~~~ note: 'lsym' was declared here +Compiling stpr_hesupd.F... +Compiling stpr_inihes.F... +Compiling stpr_hmass.f... Compiling stpr_face.F... Compiling stpr_locate.f... Compiling stpr_matout.f... -Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... -Compiling stpr_output.F... +Compiling stpr_mgeom.f... Compiling stpr_mktri.f... +Compiling stpr_output.F... Compiling stpr_place.F... Compiling stpr_pmat.f... Compiling stpr_prntpd.f... Compiling stpr_projec.f... Compiling stpr_putbck.f... -Compiling stpr_readsq.F... -Compiling stpr_save.F... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -21477,7 +21511,6 @@ 484 | if (.not.rtdb_get(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling stpr_setmass.f... stpr_face.F:454:62: 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -21486,29 +21519,24 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling stpr_stepper.f... +Compiling stpr_readsq.F... +Compiling stpr_save.F... +Compiling stpr_setmass.f... Compiling stpr_stepcor.F... +Compiling stpr_stepper.f... Compiling stpr_sumstc.F... Compiling stpr_tprntd.f... Compiling stpr_uprcase.f... +Compiling stpr_wrtsq.F... Compiling stpr_wlkchk.F... Compiling stpr_walk.F... -Compiling stpr_wrtsq.F... Compiling stpr_datestp.f... -Compiling stpr_gh_at.F... Compiling distang.F... +Compiling stpr_gh_at.F... Compiling stpr_gen_aux.F... Compiling stpr_filenames.F... Compiling stepper_inp.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/stepper' -stpr_walk.F:176:14: - - 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) - | 2 -...... - 176 | $ okeepgeom)) okeepgeom = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). stpr_gh_at.F:244:72: 244 | & ('stpr_gen_hess_at: reference point energy+grad failed',7) @@ -21532,6 +21560,14 @@ 216 | logical function stpr_check_genat_restart( | ^ note: '__result_stpr_check_genat_res' was declared here +stpr_walk.F:176:14: + + 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) + | 2 +...... + 176 | $ okeepgeom)) okeepgeom = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). stpr_gh_at.F:874:12: 874 | if (ogeom_aliased) then @@ -21576,29 +21612,13 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/driver' Compiling opt_drv.F... Compiling oniom.F... -Compiling lbfgs-b.F... Compiling lbfgs.F... +Compiling lbfgs-b.F... Compiling lbfgs-b_driver.F... Compiling lbfgs_driver.F... Compiling lbfgs_utils.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/driver' -socket_driver.F:161:42: - - 132 | call util_talker_read(sock,msg,12) - | 2 -...... - 161 | call util_talker_read(sock,unita,n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -socket_driver.F:201:43: - - 154 | call util_talker_write(sock,statebuffer,12) - | 2 -...... - 201 | call util_talker_write(sock,energy,8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). lbfgs_driver.F:86:57: 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) @@ -21607,19 +21627,6 @@ 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -lbfgs-b_driver.F:126:58: - - 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) - | 2 -...... - 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -lbfgs-b_driver.F:578:72: - - 578 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_12' at (1) lbfgs-b.F:4127:50: 4125 | do 30 j = 2, n @@ -21697,6 +21704,35 @@ 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +socket_driver.F:161:42: + + 132 | call util_talker_read(sock,msg,12) + | 2 +...... + 161 | call util_talker_read(sock,unita,n1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +socket_driver.F:201:43: + + 154 | call util_talker_write(sock,statebuffer,12) + | 2 +...... + 201 | call util_talker_write(sock,energy,8) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +lbfgs-b_driver.F:126:58: + + 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) + | 2 +...... + 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +lbfgs-b_driver.F:578:72: + + 578 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_12' at (1) oniom.F:186:11: 88 | $ usesymmol)) usesymmol=.false. @@ -21741,7 +21777,6 @@ 3494 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling driver_input.F... opt_drv.F:956:26: 956 | 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0) @@ -21750,14 +21785,6 @@ 3494 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -driver_input.F:61:60: - - 40 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) - | 2 -...... - 61 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). lbfgs-b.F:1464:72: 1464 | t(nbreak) = tl/(-neggi) @@ -21773,6 +21800,15 @@ 1392 | + tu,tl,wmc,wmp,wmw,ydot,tj,tj0,neggi,sbgnrm | ^~ Warning: 'tu' may be used uninitialized [-Wmaybe-uninitialized] +Compiling driver_input.F... +driver_input.F:61:60: + + 40 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) + | 2 +...... + 61 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/driver' opt_drv.F:4348:72: @@ -21847,9 +21883,9 @@ Making all in deloc make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/deloc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/deloc' +Compiling deloc_driver.F... Compiling deloc.F... Compiling deloc_utils.F... -Compiling deloc_driver.F... deloc_driver.F:140:57: 105 | if(.not.rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) @@ -21871,6 +21907,16 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/mepgs' Compiling mepgs_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/mepgs' +Compiling mepgs_input.F... +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/mepgs' mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -21918,16 +21964,6 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling mepgs_input.F... -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/mepgs' mepgs_drv.F:2299:72: 2299 | work(i3+1,k) = mass*xx @@ -22022,15 +22058,6 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling tropt_input.F... -tropt_input.F:48:59: - - 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tropt_drv.F:1833:72: 1833 | work(i3+1,k) = xx @@ -22101,6 +22128,15 @@ 2504 | integer iact, bmin, lowest, nneg | ^~~~~~ note: 'lowest' was declared here +Compiling tropt_input.F... +tropt_input.F:48:59: + + 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) + | 2 +...... + 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/tropt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/tropt' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/liboptim.lock @@ -22113,17 +22149,9 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/neb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/neb' Compiling neb_input.F... -Compiling neb_utils.F... Compiling neb_drv.F... +Compiling neb_utils.F... Compiling bead_list.F... -neb_input.F:82:55: - - 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) - | 2 -...... - 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -22132,6 +22160,14 @@ 96 | if (.not.rtdb_get(rtdb,'neb:steps',mt_int,1,nebsteps)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +neb_input.F:82:55: + + 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) + | 2 +...... + 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). neb_drv.F:986:54: 781 | if (.not.rtdb_put(rtdb,'neb:print_count',mt_int,1,print_count)) @@ -22140,14 +22176,6 @@ 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -neb_utils.F:863:54: - - 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) - | 2 -...... - 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). bead_list.F:1449:59: 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) @@ -22164,6 +22192,14 @@ 472 | if(.not.rtdb_put(bead_rtdb,"neb:ibead",mt_int,1,i)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +neb_utils.F:863:54: + + 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) + | 2 +...... + 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/neb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/neb' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/liboptim.lock @@ -22175,8 +22211,8 @@ Making all in string make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/string' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/string' -Compiling string.F... Compiling string_parallel.F... +Compiling string.F... Compiling string_input.F... string_input.F:72:14: @@ -22239,12 +22275,20 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim' Making libraries in cphf make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cphf' -Compiling cphf_solve.F... -Compiling cphf.F... Compiling cphf_poliz.F... -Compiling cphf_solve2.F... +Compiling cphf.F... +Compiling cphf_solve.F... Compiling cphf_solve3.F... +Compiling cphf_solve2.F... Compiling cphf_solve4.F... +cphf_poliz.F:133:52: + + 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) + | 2 +...... + 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cphf_solve.F:156:11: 152 | $ lshift)) lshift=0.0d0 @@ -22261,44 +22305,36 @@ 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve4.F:153:11: +cphf_solve2.F:166:11: - 151 | $ precond_tol)) precond_tol=1d-4 + 159 | $ lshift)) lshift=0.0 | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 +...... + 166 | $ maxiter)) maxiter = 50 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:206:61: +cphf_solve2.F:238:61: - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_poliz.F:133:52: - - 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) - | 2 -...... - 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cphf_solve2.F:166:11: +cphf_solve4.F:153:11: - 159 | $ lshift)) lshift=0.0 + 151 | $ precond_tol)) precond_tol=1d-4 | 2 -...... - 166 | $ maxiter)) maxiter = 50 + 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, + 153 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve2.F:238:61: +cphf_solve4.F:206:61: - 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve3.F:227:11: @@ -22328,32 +22364,21 @@ Making libraries in ccsd make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ccsd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ccsd' -Compiling ccden_interm2.F... Compiling ccden_driver.F... +Compiling ccden_interm2.F... Compiling ccden_1pdm.F... Compiling ccsd_driver.F... Compiling ccsd_sortmo.F... Compiling geaxpy.F... +Compiling ccden_2pdma.F... Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... -Compiling ccden_2pdma.F... Compiling ccden_interm4.F... -Compiling ccsd_itm.F... Compiling aoccsd2.F... +Compiling ccsd_itm.F... Compiling ccsd_itm_omp.F... Compiling ccsd_t2pm.F... Compiling ccsd_pampt2.F... -Compiling ccsd_pampt3.F... -Compiling ccsd_idx1.F... -aoccsd2.F:327:11: - - 324 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) - | 2 -...... - 327 | A ccsd_omp_threads)) ccsd_omp_threads=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_idx2.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -22370,7 +22395,17 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_idx34.F... +Compiling ccsd_pampt3.F... +aoccsd2.F:327:11: + + 324 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) + | 2 +...... + 327 | A ccsd_omp_threads)) ccsd_omp_threads=0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_idx1.F... +Compiling ccsd_idx2.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -22395,6 +22430,7 @@ 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_omp.F... @@ -22402,6 +22438,17 @@ Compiling moints_trp.F... Compiling ccsd.F... Compiling ccsd_aux.F... +Compiling ccsd_get_param.F... +ccsd_get_param.F:21:22: + + 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. + | 2 + 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', + 21 | $ MT_INT, 1, maxit)) maxit = 20 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_iterdrv2.F... +Compiling ccsd_mktask.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -22537,20 +22584,8 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd_get_param.F... -Compiling ccsd_iterdrv2.F... Compiling ccsd_mkt2.F... -Compiling ccsd_mktask.F... Compiling ccsd_pdiis.F... -ccsd_get_param.F:21:22: - - 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. - | 2 - 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', - 21 | $ MT_INT, 1, maxit)) maxit = 20 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_trpmo.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -22567,10 +22602,12 @@ 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling ccsd_trpmo.F... Compiling ccsd_rdtrpo.F... Compiling qstat.F... Compiling cputime.F... Compiling rddcom.F... +Compiling ccsd_input.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') @@ -22579,7 +22616,6 @@ 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_input.F... Compiling ccsd_graddrv.F... ccsd_input.F:71:57: @@ -22675,18 +22711,18 @@ Compiling vib_clean.F... Compiling vib_cross.F... Compiling vib_dsquar.F... -Compiling vib_eckart.F... Compiling vib_dtrngl.F... +Compiling vib_eckart.F... Compiling vib_gtors.F... Compiling vib_hmass.F... Compiling vib_libe.F... Compiling vib_nmass.F... Compiling vib_prdata.F... +Compiling vib_prntpd.F... Compiling vib_rdinp.F... Compiling vib_setup.F... -Compiling vib_prntpd.F... -Compiling vib_transp.F... Compiling vib_tors.F... +Compiling vib_transp.F... Compiling vib_vib.F... Compiling vib_wmatrix.F... vib_rdinp.F:95:44: @@ -22703,7 +22739,17 @@ Compiling vib_istep.F... Compiling vib_thermo.F... Compiling vib_phonon.F... +Compiling vib_input.F... Compiling vib_zone_input.F... +vib_istep.F:252:33: + + 248 | & mt_dbl,1,step_size)) then + | 2 +...... + 252 | & mt_log,1,overwrite_files)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/vib' vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -22712,8 +22758,6 @@ 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling vib_input.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/vib' vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -22730,14 +22774,6 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -vib_istep.F:252:33: - - 248 | & mt_dbl,1,step_size)) then - | 2 -...... - 252 | & mt_log,1,overwrite_files)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -22806,9 +22842,9 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/vib' Making libraries in mcscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mcscf' +Compiling mcscf.F... Compiling mcscf_b.F... Compiling mcscf_aux.F... -Compiling mcscf.F... Compiling mcscf_ci.F... Compiling mcscf_etr.F... Compiling mcscf_fcore.F... @@ -22819,22 +22855,6 @@ Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... -mcscf_b.F:222:52: - - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -...... - 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_b.F:97:51: - - 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) - | 1 -...... - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling mcscf_orb.F... mcscf.F:843:52: @@ -22852,6 +22872,7 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling mcscf_prcnd.F... mcscf_ci.F:158:59: 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) @@ -22860,8 +22881,32 @@ 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mcscf_prcnd.F... +mcscf_b.F:222:52: + + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +...... + 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mcscf_b.F:97:51: + + 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) + | 1 +...... + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling mcscf_debug.F... +Compiling mcscf_input.F... +mcscf_input.F:75:59: + + 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -22870,7 +22915,6 @@ 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling mcscf_input.F... Making all in detci make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mcscf/detci' mcscf_orb.F:112:60: @@ -22881,14 +22925,6 @@ 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -mcscf_input.F:75:59: - - 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -23006,23 +23042,21 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/prepar' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/prepar' Compiling prepar.F... -Compiling pre_atmscn.F... Compiling pre_admin.F... Compiling pre_align.F... -Compiling pre_atnam.F... Compiling pre_ang.F... +Compiling pre_atmscn.F... Compiling pre_atnum.F... -Compiling pre_atrad.F... +Compiling pre_atnam.F... Compiling pre_atom_index.F... -Compiling pre_base.F... +Compiling pre_atrad.F... Compiling pre_atype.F... +Compiling pre_base.F... Compiling pre_bnd.F... Compiling pre_bonds.F... Compiling pre_boxsiz.F... Compiling pre_center.F... Compiling pre_charge.F... -Compiling pre_check.F... -Compiling pre_collaps.F... pre_admin.F:178:72: 178 | return @@ -23033,8 +23067,7 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here -Compiling pre_crop.F... -Compiling pre_dih.F... +Compiling pre_check.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -23043,17 +23076,18 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling pre_collaps.F... +Compiling pre_crop.F... +Compiling pre_dih.F... Compiling pre_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... Compiling pre_disres.F... Compiling pre_dummy.F... -Compiling pre_excl.F... Compiling pre_equiv.F... Compiling pre_ffield.F... Compiling pre_fix.F... -Compiling pre_frgsiz.F... -Compiling pre_frgrd.F... +Compiling pre_excl.F... pre_collaps.F:278:72: 278 | xs(k,i)=xs(k,i)+root*tran(k) @@ -23084,22 +23118,46 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^~~~~~~ note: 'tran[2]' was declared here +Compiling pre_frgsiz.F... +Compiling pre_frgrd.F... Compiling pre_gensgm.F... Compiling pre_his.F... -Compiling pre_hybrid.F... Compiling pre_hnames.F... +Compiling pre_hybrid.F... Compiling pre_imp.F... Compiling pre_input.F... Compiling pre_links.F... -Compiling pre_master.F... -Compiling pre_merge.F... -Compiling pre_misfit.F... -Compiling pre_mkfrg.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) +Compiling pre_master.F... +Compiling pre_merge.F... +Compiling pre_misfit.F... +pre_merge.F:88:37: + + 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 + | ^ +Warning: 'altloc[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] +pre_merge.F:14:19: + + 14 | character*1 altloc,chain + | ^~~~~~ +note: 'altloc[1]{lb: 1 sz: 1}' was declared here +pre_merge.F:95:36: + + 95 | + (card(22:22).ne.chain).and.(chain.ne.'*')) goto 1 + | ^ +Warning: 'chain[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] +pre_merge.F:14:26: + + 14 | character*1 altloc,chain + | ^~~~~ +note: 'chain[1]{lb: 1 sz: 1}' was declared here +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... +Compiling pre_mknoe.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -23150,31 +23208,10 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_mklist.F... -Compiling pre_mknoe.F... -pre_merge.F:88:37: - - 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 - | ^ -Warning: 'altloc[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] -pre_merge.F:14:19: - - 14 | character*1 altloc,chain - | ^~~~~~ -note: 'altloc[1]{lb: 1 sz: 1}' was declared here -pre_merge.F:95:36: - - 95 | + (card(22:22).ne.chain).and.(chain.ne.'*')) goto 1 - | ^ -Warning: 'chain[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] -pre_merge.F:14:26: - - 14 | character*1 altloc,chain - | ^~~~~ -note: 'chain[1]{lb: 1 sz: 1}' was declared here Compiling pre_mkrst.F... Compiling pre_mkseq.F... Compiling pre_mksgm.F... +Compiling pre_mktop.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -23185,7 +23222,6 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^~~~~ note: 'jcomb' was declared here -Compiling pre_mktop.F... Compiling pre_modify.F... Compiling pre_multip.F... Compiling pre_namiup.F... @@ -23194,8 +23230,8 @@ Compiling pre_nucleic.F... Compiling pre_orient.F... Compiling pre_params.F... -Compiling pre_parcnv.F... Compiling pre_paths.F... +Compiling pre_parcnv.F... Compiling pre_paths2.F... Compiling pre_pdbseq.F... Compiling pre_pdbsiz.F... @@ -23255,12 +23291,12 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling pre_rtdbsq.F... Compiling pre_select.F... +Compiling pre_seqsiz.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) -Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... @@ -23270,8 +23306,8 @@ Compiling pre_slvrd.F... Compiling pre_slvsiz.F... Compiling pre_solvat.F... -Compiling pre_task.F... Compiling pre_term.F... +Compiling pre_task.F... Compiling pre_third.F... Compiling pre_toprd.F... Compiling pre_topsiz.F... @@ -23301,17 +23337,17 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/esp' Compiling esp.F... -Compiling esp_dalloc.F... Compiling esp_denmat.F... -Compiling esp_esp.F... +Compiling esp_dalloc.F... Compiling esp_elemom.F... -Compiling esp_fastesp.F... +Compiling esp_esp.F... Compiling esp_getden.F... Compiling esp_fit.F... Compiling esp_getg.F... Compiling esp_getx.F... -Compiling esp_grdcnt.F... +Compiling esp_fastesp.F... Compiling esp_grid.F... +Compiling esp_grdcnt.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -23323,6 +23359,9 @@ Compiling esp_input.F... Compiling esp_malloc.F... Compiling esp_matinv.F... +Compiling esp_plt.F... +Compiling esp_out.F... +Compiling esp_rms.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -23347,9 +23386,6 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling esp_plt.F... -Compiling esp_rms.F... -Compiling esp_out.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... esp_rtdbin.F:67:53: @@ -23419,18 +23455,17 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic' Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic/dft' -Compiling xc_d2expl.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic/dft' Compiling hess_anal.F... -Compiling hess_energyinit.F... Compiling hess_init.F... +Compiling hess_energyinit.F... Compiling hess_check.F... -Compiling nucdd_calc.F... Compiling nucdd_cont.F... +Compiling nucdd_calc.F... Compiling oned_calc.F... Compiling onedd_cont.F... -Compiling get_wdens.F... +Compiling hess_dipder.F... Compiling onedd_calc.F... +Compiling get_wdens.F... hess_energyinit.F:76:60: 34 | $ call errquit('hess_energyinit: theory not specified',555, @@ -23439,6 +23474,7 @@ 76 | $ call errquit('hess_energyinit: rtdb_put failed',ithresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling xc_d2expl.F... hess_energyinit.F:133:9: 72 | if (rtdb_get(rtdb, 'hessian:thresh', MT_DBL,1, ithresh)) then @@ -23479,15 +23515,22 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_dipder.F... Compiling twodd_cont.F... -Compiling shell_fock_build.F... Compiling twodd_coul_ex.F... +Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... Compiling hess_pxfy.F... Compiling hess_sxsy.F... Compiling sx_dra.F... +sx_dra.F:105:51: + + 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) + | 2 +...... + 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) shell_fock_build.F:1340:32: 626 | D d_ij,1,d_kl,1) @@ -23496,6 +23539,9 @@ 1340 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic/dft' +Compiling hess_wrt.F... +Compiling hess_restart.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -23504,22 +23550,10 @@ 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -sx_dra.F:105:51: - - 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) - | 2 -...... - 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_wrt.F... -Compiling hess_restart.F... Compiling hess_hssout.F... -Compiling hess_print.F... Compiling hess_tidy.F... +Compiling hess_print.F... Compiling uhf_fock_setup.F... -Compiling uhf_fock_finish.F... -Compiling print_dens_bit.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -23528,10 +23562,12 @@ 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling uhf_fock_finish.F... +Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... Compiling hess_utils.F... -Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... +Compiling xc_cpks_coeff.F... Compiling xc_init_index.F... Compiling xc_nucder_gen.F... Compiling dft_3dacc.F... @@ -23572,15 +23608,15 @@ Making libraries in selci make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/selci' -Compiling iprtri.F... Compiling prtri.F... +Compiling iprtri.F... Compiling selci_icopy.f... Compiling selci_yacobi.f... Compiling tred1.f... -Compiling loadw.F... Compiling tqlrat.f... -Compiling rdhcon.f... +Compiling loadw.F... Compiling rdhint.F... +Compiling rdhcon.f... Compiling rdconf.f... Compiling rdhwmt.f... Compiling upkcon.F... @@ -23622,7 +23658,7 @@ Compiling fcidim.F... Compiling axb.f... Compiling axbt.f... -Compiling gettim.f... +Compiling cputm.c... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -23631,6 +23667,8 @@ 272 | call ifill(nuw,0,u,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/LOGICAL(1)). +Compiling gettim.f... +Compiling minit.F... rd1.F:61:72: 61 | call selci_ulab16(buf(lbuf),info,4) @@ -23681,21 +23719,11 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling cputm.c... -Compiling minit.F... -Compiling mxmb.f... Compiling selci_check.f... +Compiling mxmb.f... Compiling davids.F... -Compiling sigma.F... -cputm.c: In function 'cputm_': -cputm.c:20:6: warning: old-style function definition [-Wold-style-definition] - 20 | void cputm_(ai) - | ^~~~~~ Compiling conf.F... -Compiling ci.F... -Compiling initci.F... -Compiling rdhead.F... -Compiling load.F... +Compiling sigma.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -23714,7 +23742,9 @@ 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling loada.F... +Compiling ci.F... +Compiling initci.F... +Compiling rdhead.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -23758,6 +23788,12 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +Compiling load.F... +cputm.c: In function 'cputm_': +cputm.c:20:6: warning: old-style function definition [-Wold-style-definition] + 20 | void cputm_(ai) + | ^~~~~~ +Compiling loada.F... Compiling mkinta.F... Compiling pconls.F... Compiling makeh.F... @@ -23765,10 +23801,10 @@ Compiling eij.F... Compiling eijeji.F... Compiling makehd.F... -Compiling loadg.F... Compiling makef.F... -Compiling makehs.F... +Compiling loadg.F... Compiling getij.F... +Compiling makehs.F... Compiling eirerj.F... Compiling loadab.F... Compiling couple.c... @@ -23784,8 +23820,25 @@ Compiling oeq.f... Compiling selci_select.F... Compiling selci.F... -Compiling ptidy.F... Compiling anal.F... +Compiling mkindx.F... +Compiling ptidy.F... +selci_select.F:45:24: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 + 44 | call ga_brdcst(9,iwpt,mitob(1),0) + 45 | call ga_brdcst(10,repnuc,lencib,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +selci_select.F:122:25: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 +...... + 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -23850,23 +23903,6 @@ 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci_select.F:45:24: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 - 44 | call ga_brdcst(9,iwpt,mitob(1),0) - 45 | call ga_brdcst(10,repnuc,lencib,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -selci_select.F:122:25: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 -...... - 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mkindx.F... Compiling slect.F... Compiling tester.F... Compiling mkdele.F... @@ -23878,7 +23914,6 @@ Compiling restin.F... Compiling orbanal.F... Compiling selci_hpp.F... -Compiling mxma.f... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -23911,6 +23946,7 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/selci' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libselci.lock @@ -23928,13 +23964,14 @@ Compiling create_contour.F... Compiling dmat.F... Compiling errmem.F... -Compiling dplot_input.F... Compiling get_dens.F... Compiling get_charges.F... +Compiling dplot_input.F... Compiling dplot_defgrid.F... Compiling dplot_dump.F... Compiling dplot_dos.F... Compiling ao_rdm_read.F... +Compiling get_transden.F... dplot_input.F:294:58: 290 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) @@ -23943,7 +23980,6 @@ 294 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling get_transden.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -23952,7 +23988,6 @@ 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling get_diffden.F... ao_rdm_read.F:125:72: 125 | return @@ -23963,6 +23998,7 @@ 1 | logical function ao_rdm_read(filename,basis, g_dens) | ^ note: '__result_ao_rdm_read' was declared here +Compiling get_diffden.F... dplot_dos.F:86:11: 84 | & 1,nstep)) nstep=1000 @@ -24091,10 +24127,10 @@ Compiling mp2_grad_doit.F... Compiling mp2_make_cphf_rhs.F... Compiling mp2_make_tot_dens.F... -Compiling mp2_make_tot_wdens.F... Compiling mp2_make_dip_mom.F... -Compiling mp2_pstat.F... +Compiling mp2_make_tot_wdens.F... Compiling mp2_input.F... +Compiling mp2_pstat.F... Compiling mp2_make_piy.F... Compiling mp2_make_nos.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mp2_grad' @@ -24152,8 +24188,8 @@ Compiling mp2_wijab_uhf.F... Compiling mp2_lai_uhf.F... Compiling mp2_lai_fock_uhf.F... -Compiling mp2_make_tuhf.F... Compiling mp2_memory.F... +Compiling mp2_make_tuhf.F... mp2_pijab_uhf.F:109:55: 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -24162,20 +24198,20 @@ 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_lai_uhf.F:84:55: +mp2_wijab_uhf.F:102:55: - 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_wijab_uhf.F:102:55: +mp2_lai_uhf.F:84:55: - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_memory.F:242:24: @@ -24208,9 +24244,9 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qhop' Compiling qhop_setup.F... Compiling qhop_asite.F... -Compiling qhop_dsite.F... Compiling qhop_prob.F... Compiling qhop_init.F... +Compiling qhop_dsite.F... Compiling qhop_pindex.F... Compiling qhop_final.F... qhop_setup.F:357:39-48: @@ -24254,41 +24290,14 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/property' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/property' Compiling hnd_efgmap.F... -Compiling hnd_efgmap_z4.F... -Compiling hnd_elpiso.F... Compiling hnd_elfmap.F... +Compiling hnd_efgmap_z4.F... Compiling hnd_elpmap.F... Compiling hnd_eldmap.F... -Compiling hnd_elfcon.F... -Compiling hnd_elfcon_symm.F... +Compiling hnd_elpiso.F... Compiling hnd_spind.F... -Compiling hnd_mtpole.F... -Compiling hnd_mtpcon.F... -Compiling prop_input.F... -hnd_spind.F:214:59: - - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 -...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -prop_input.F:886:43: - - 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -...... - 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -prop_input.F:419:26: - - 419 | if (inp_f(iso)) then - | 1 -...... - 876 | if(.not.inp_f(f3(i))) exit - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling hnd_elfcon_symm.F... +Compiling hnd_elfcon.F... hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -24305,14 +24314,6 @@ 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_elpmap.F:147:35: - - 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 147 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -24328,9 +24329,41 @@ 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling prop.F... -Compiling prp.F... -Compiling hnd_mulken.F... +Compiling hnd_mtpcon.F... +Compiling prop_input.F... +Compiling hnd_mtpole.F... +prop_input.F:886:43: + + 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +...... + 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +hnd_spind.F:214:59: + + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 +...... + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +prop_input.F:419:26: + + 419 | if (inp_f(iso)) then + | 1 +...... + 876 | if(.not.inp_f(f3(i))) exit + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +hnd_elpmap.F:147:35: + + 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 +...... + 147 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -24339,14 +24372,6 @@ 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -prop.F:59:48: - - 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) - | 2 -...... - 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -24357,9 +24382,22 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^~~~~ note: 'ndens' was declared here +Compiling prop.F... +Compiling prp.F... +prop.F:59:48: + + 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) + | 2 +...... + 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling hnd_mulken.F... Compiling wnbofile.F... Compiling wefgfile.F... Compiling whypfile.F... +Compiling wgshiftfile.F... +Compiling wshldfile.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -24400,12 +24438,20 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling wgshiftfile.F... -Compiling wshldfile.F... Compiling hnd_prp_get_dens.F... Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... +whypfile.F:302:72: + + 302 | open (lfn, file=fname_hyp, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +whypfile.F:82:15: + + 82 | integer lfn + | ^~~ +note: 'lfn' was declared here hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -24433,18 +24479,7 @@ | ^~~ note: 'lfn' was declared here Compiling giaofock.F... -whypfile.F:302:72: - - 302 | open (lfn, file=fname_hyp, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:15: - - 82 | integer lfn - | ^~~ -note: 'lfn' was declared here Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -24455,7 +24490,6 @@ 73 | integer lfn | ^~~ note: 'lfn' was declared here -Compiling hnd_gshift_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -24472,9 +24506,21 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_hyperfine_zora.F... +Compiling hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... Compiling int_giao_1ega.F... +giaofock.F:930:72: + + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] Compiling giao_aotomo.F... +giaofock.F:776:25: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^~~~~~~ +note: 'g_dens0' was declared here int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -24496,20 +24542,9 @@ | ^~~~~~~ note: 'nblocks' was declared here Compiling hnd_diag.F... -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:25: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^~~~~~~ -note: 'g_dens0' was declared here Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... Compiling hnd_psoten.F... -Compiling hnd_dsoten.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -24528,27 +24563,6 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^~~~~~~ note: 'g_dens0' was declared here -giaofock.F:151:72: - - 151 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:24: - - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^~~~~~~~~~ -note: 'factor_cam' was declared here -giaofock.F:127:72: - - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb - | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:23:20: - - 23 | integer npol,ntot - | ^~~~ -note: 'ntot' was declared here -Compiling prop_atom.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -24557,7 +24571,6 @@ 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling aoresponse_driver.F... hnd_giaox_zora.F:681:32: 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then @@ -24574,46 +24587,29 @@ 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aoresponse_driver_new.F... -aoresponse_driver.F:215:21: - - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: - - 704 | if (.not.ga_destroy(g_temp)) call - | 2 -...... - 942 | if (.not.ga_destroy(g_vectors)) call - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -giaofock.F:503:72: +Compiling hnd_dsoten.F... +giaofock.F:151:72: - 503 | cam_beta1 =factor_cam*cam_beta + 151 | cam_beta1 =factor_cam*cam_beta | ^ Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:35: +giaofock.F:42:24: - 388 | & cam_alpha1,cam_beta1,factor_cam - | ^~~~~~~~~~ + 42 | double precision factor_cam,cam_alpha1,cam_beta1 + | ^~~~~~~~~~ note: 'factor_cam' was declared here -giaofock.F:478:72: +giaofock.F:127:72: - 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb | ^ Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:366:20: +giaofock.F:23:20: - 366 | integer npol,ntot + 23 | integer npol,ntot | ^~~~ note: 'ntot' was declared here -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... -Compiling aoresponse_beta.F... +Compiling prop_atom.F... +Compiling aoresponse_driver.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -24638,6 +24634,44 @@ 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling aoresponse_driver_new.F... +giaofock.F:503:72: + + 503 | cam_beta1 =factor_cam*cam_beta + | ^ +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:388:35: + + 388 | & cam_alpha1,cam_beta1,factor_cam + | ^~~~~~~~~~ +note: 'factor_cam' was declared here +giaofock.F:478:72: + + 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + | ^ +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:366:20: + + 366 | integer npol,ntot + | ^~~~ +note: 'ntot' was declared here +Compiling int_mpole_1ega.F... +aoresponse_driver.F:215:21: + + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 215 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +aoresponse_driver.F:942:26: + + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 942 | if (.not.ga_destroy(g_vectors)) call + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -24646,6 +24680,9 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling aoresponse.F... +Compiling aoresponse_beta.F... +Compiling aor_write_roadata.F... aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -24654,6 +24691,8 @@ 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aoresponse_beta2.F... +Compiling fiao_f1_movecs.F... aoresponse_beta.F:568:58: 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -24662,17 +24701,15 @@ 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... Compiling aor_r1_tensor.F... -hnd_gshift_zora.F:2750:57: +Compiling aor_r1_tensor_giao.F... +aoresponse_beta2.F:452:58: - 2744 | & mt_log,1,skip_csAOev)) - | 2 + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 ...... - 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis - | 1 + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). fiao_f1_movecs.F:333:56: @@ -24682,6 +24719,14 @@ 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_gshift_zora.F:2750:57: + + 2744 | & mt_log,1,skip_csAOev)) + | 2 +...... + 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hnd_gshift_zora.F:4308:19: 3123 | & vectors, ! in: MOs @@ -24722,15 +24767,6 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aoresponse_beta2.F:452:58: - - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aor_r1_tensor_giao.F... aor_r1_tensor.F:391:72: 391 | & g_temp) ! in : scratch GA array @@ -24742,8 +24778,6 @@ | ^~~~~~~ note: 'coeffim' was declared here Compiling aor_r1_beta.F... -Compiling aor_r1_beta_anl.F... -Compiling giao_b1_movecs.F... hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -24774,6 +24808,8 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^~~~~~~~ note: 'conv2mhz' was declared here +Compiling aor_r1_beta_anl.F... +Compiling giao_b1_movecs.F... giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call @@ -24816,9 +24852,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... -Compiling ibo_localization.F... -Compiling pm_localization.F... -Compiling hnd_vec_write.F... localization_driver.F:742:54: 148 | & loc_opt )) @@ -24827,16 +24860,12 @@ 742 | if (.not. rtdb_get(rtdb, 'charge', mt_dbl, 1, q_mol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling giao_b1_movecs_tools.F... -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... -Compiling raman.F... -Compiling raman_input.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 | ^ Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +Compiling ibo_localization.F... get_alfaorbeta_reim.F:367:22: 367 | & caseAO,ind1,ind2 @@ -24852,34 +24881,9 @@ 367 | & caseAO,ind1,ind2 | ^~~~ note: 'ind2' was declared here -raman_input.F:93:58: - - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 -...... - 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_gshift_zora.F:5074:24: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^~~~~~~~~~~ -Warning: 'val_ov_coul' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:5074:36: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^~~~~~~~~~~ -Warning: 'val_ov_exch' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:5074:48: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^~~~~~~~~~~ -Warning: 'val_ov_nojk' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:5075:24: - - 5075 | & val_ov_1e,val_ov_eSji - | ^~~~~~~~~ -Warning: 'val_ov_1e' may be used uninitialized [-Wmaybe-uninitialized] +Compiling pm_localization.F... +Compiling hnd_vec_write.F... +Compiling giao_b1_movecs_tools.F... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -24900,6 +24904,18 @@ 206 | & caseAO,ind1,ind2 | ^~~~ note: 'ind2' was declared here +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... +Compiling raman_input.F... +raman_input.F:93:58: + + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 +...... + 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling raman.F... Compiling waimfile.F... Compiling hnd_eldmap_grid.F... hnd_eldmap_grid.F:111:35: @@ -24910,6 +24926,7 @@ 111 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling prop_moldenfile.F... giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -24926,37 +24943,15 @@ 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_gshift_zora.F:2125:72: - - 2125 | & natoms,oskel) - | ^ -Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:2058:21: - - 2058 | & l_xyz,k_xyz ! dummy variables - | ^~~~~ -note: 'k_xyz' was declared here -hnd_gshift_zora.F:4939:72: - - 4939 | & natoms,oskel) - | ^ -Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:4881:21: - - 4881 | & l_xyz,k_xyz ! dummy variables - | ^~~~~ -note: 'k_xyz' was declared here -Compiling prop_moldenfile.F... Compiling prop_grid.F... -Compiling prop_polfromsos.F... -prop_grid.F:38:55: +task_raman.F:525:51: - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 + 487 | & rmmodes*4, rminfo(1,1))) + | 2 ...... - 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -24965,6 +24960,14 @@ 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +task_raman.F:1268:14: + + 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + | 2 +...... + 1268 | $ gamwidth_in)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). raman.F:1164:31: 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status @@ -24973,22 +24976,55 @@ 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -task_raman.F:525:51: +Compiling prop_polfromsos.F... +prop_grid.F:38:55: - 487 | & rmmodes*4, rminfo(1,1))) - | 2 + 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then + | 2 ...... - 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_raman.F:1268:14: + 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +hnd_gshift_zora.F:5074:24: - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 - | 2 -...... - 1268 | $ gamwidth_in)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^~~~~~~~~~~ +Warning: 'val_ov_coul' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:5074:36: + + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^~~~~~~~~~~ +Warning: 'val_ov_exch' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:5074:48: + + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^~~~~~~~~~~ +Warning: 'val_ov_nojk' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:5075:24: + + 5075 | & val_ov_1e,val_ov_eSji + | ^~~~~~~~~ +Warning: 'val_ov_1e' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:2125:72: + + 2125 | & natoms,oskel) + | ^ +Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:2058:21: + + 2058 | & l_xyz,k_xyz ! dummy variables + | ^~~~~ +note: 'k_xyz' was declared here +hnd_gshift_zora.F:4939:72: + + 4939 | & natoms,oskel) + | ^ +Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:4881:21: + + 4881 | & l_xyz,k_xyz ! dummy variables + | ^~~~~ +note: 'k_xyz' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/property' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/property' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libproperty.lock @@ -25000,10 +25036,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/property' Making libraries in solvation make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/solvation' +Compiling mnsol_interface.F... Compiling mnsol_mem.F... -Compiling solv_data.F... Compiling mnsol.F... -Compiling mnsol_interface.F... +Compiling solv_data.F... Compiling cosmo_smd_output.F... Compiling cosmo_vem_output.F... Compiling cosmo_lebedev.F... @@ -25013,17 +25049,26 @@ Compiling cosmo_input.F... Compiling cosmo_initialize.F... Compiling cosmo_tidy.F... -Compiling cosmo_def_radii.F... -Compiling cosmo_charges.F... -cosmo_input.F:188:51: +mnsol.F:158:72: - 184 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 188 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling gepol_lib.F... + 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) + | 1 +Warning: Type mismatch in argument 'nc' at (1); passed REAL(8) to INTEGER(8) +mnsol.F:158:72: + + 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) + | 1 +Warning: Type mismatch in argument 'lab' at (1); passed REAL(8) to INTEGER(8) +mnsol.F:158:72: + + 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) + | 1 +Warning: Type mismatch in argument 'ncnct' at (1); passed REAL(8) to INTEGER(8) +mnsol.F:158:72: + + 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) + | 1 +Warning: Type mismatch in argument 'conect' at (1); passed REAL(8) to LOGICAL(8) mnsol_interface.F:62:58: 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) @@ -25032,40 +25077,67 @@ 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling grad_hnd_cos.F... -cosmo_initialize.F:165:34: +mnsol.F:1436:31: - 163 | call ga_brdcst(msg_cosmo0,nmap, - | 2 - 164 | > ma_sizeof(mt_int,1,mt_byte),0) - 165 | call ga_brdcst(msg_cosmo1,crad, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cosmo_initialize.F:257:52: + 1436 | IF (LGRX) CALL SCOPYMN(3,0D0,0,DAREA(1,0),1) + | 1 +Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) +mnsol.F:1562:42: - 254 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - | 2 -...... - 257 | if(.not.rtdb_get(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cosmo_initialize.F:395:52: + 1562 | IF (LGRX) CALL SCOPYMN(3*(NCROSS+1),0D0,0,DCASLC(1,0),1) + | 1 +Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) +Compiling cosmo_def_radii.F... +mnsol.F:1785:43: - 171 | if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) - | 2 -...... - 395 | if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds)) + 1785 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAPLY(1,0),1) + | 1 +Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) +mnsol.F:1788:43: + + 1788 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAODD(1,0),1) + | 1 +Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) +mnsol.F:56:19: + + 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, + | 1 +Warning: Rank mismatch in argument 'c' at (1) (rank-2 and scalar) +mnsol.F:56:21: + + 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, + | 1 +Warning: Rank mismatch in argument 'dcds' at (1) (rank-2 and scalar) +mnsol.F:56:26: + + 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, + | 1 +Warning: Rank mismatch in argument 'ian' at (1) (rank-1 and scalar) +mnsol.F:56:52: + + 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cosmo_initialize.F:480:54: +Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) +Compiling cosmo_charges.F... +Compiling gepol_lib.F... +cosmo_input.F:188:51: - 254 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - | 2 + 184 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 ...... - 480 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 188 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling grad_hnd_cos.F... Compiling cosmo_thomson.F... +cosmo_charges.F:107:55: + + 86 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 107 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -25082,6 +25154,14 @@ 640 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +grad_hnd_cos.F:197:23: + + 188 | $ dbl_mb(k_rad)) + | 2 +...... + 197 | $ int_mb(k_efciat))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_coschg.F:661:53: 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -25138,82 +25218,38 @@ 1690 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cosmo_charges.F:107:55: +cosmo_initialize.F:165:34: - 86 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 107 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 + 163 | call ga_brdcst(msg_cosmo0,nmap, + | 2 + 164 | > ma_sizeof(mt_int,1,mt_byte),0) + 165 | call ga_brdcst(msg_cosmo1,crad, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'nc' at (1); passed REAL(8) to INTEGER(8) -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'lab' at (1); passed REAL(8) to INTEGER(8) -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'ncnct' at (1); passed REAL(8) to INTEGER(8) -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'conect' at (1); passed REAL(8) to LOGICAL(8) -mnsol.F:1436:31: - - 1436 | IF (LGRX) CALL SCOPYMN(3,0D0,0,DAREA(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:1562:42: - - 1562 | IF (LGRX) CALL SCOPYMN(3*(NCROSS+1),0D0,0,DCASLC(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:1785:43: - - 1785 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAPLY(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:1788:43: - - 1788 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAODD(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:56:19: - - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, - | 1 -Warning: Rank mismatch in argument 'c' at (1) (rank-2 and scalar) -mnsol.F:56:21: - - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, - | 1 -Warning: Rank mismatch in argument 'dcds' at (1) (rank-2 and scalar) -mnsol.F:56:26: - - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, - | 1 -Warning: Rank mismatch in argument 'ian' at (1) (rank-1 and scalar) -mnsol.F:56:52: +cosmo_initialize.F:257:52: - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, + 254 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) + | 2 +...... + 257 | if(.not.rtdb_get(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity)) | 1 -Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) -grad_hnd_cos.F:197:23: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cosmo_initialize.F:395:52: - 188 | $ dbl_mb(k_rad)) - | 2 + 171 | if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) + | 2 ...... - 197 | $ int_mb(k_efciat))) - | 1 + 395 | if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cosmo_initialize.F:480:54: + + 254 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) + | 2 +...... + 480 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -25272,10 +25308,10 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw' USE_OPENMP undefined USE_OPENMP undefined -Compiling nwpw_input.F... Compiling nwpw_default.F... -Making all in nwpwlib +Compiling nwpw_input.F... Compiling nwpw_vectors_input.F... +Making all in nwpwlib make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib' nwpw_default.F:165:54: @@ -25643,13 +25679,13 @@ Making all in D1dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/D1dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/D1dB' -Compiling D1dB.F... Compiling Dne.F... +Compiling D1dB.F... Compiling Dnex.F... -Compiling Dne_omp.F... Compiling skew.F... -Compiling D1dB-mpi.F... Compiling D1dBs-mpi.F... +Compiling Dne_omp.F... +Compiling D1dB-mpi.F... Dne_omp.F:595:19: 428 | > A(shift2), n, @@ -25920,17 +25956,22 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/D3dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/D3dB' Compiling D3dB-new.F... -Compiling generate_map_indexes.F... -Compiling D3dBs-new.F... -Compiling olist.c... Compiling hilbert.c... -Compiling trans.F... +Compiling D3dBs-new.F... +Compiling generate_map_indexes.F... Compiling hcurve.c... +Compiling olist.c... Compiling D3dB_pfft.F... +Compiling trans.F... Compiling D3dBs_pfft.F... Compiling D3dB-mpi.F... Compiling D3dBs-mpi.F... +hcurve.c: In function 'hcurve_map_': +hcurve.c:180:11: warning: old-style function definition [-Wold-style-definition] + 180 | void FATR hcurve_map_(sizex_ptr,sizey_ptr,map) + | ^~~~~~~~~~~ olist.c: In function 'create_olist': +hilbert.c: In function 'hilbert2d_map_': olist.c:13:9: warning: old-style function definition [-Wold-style-definition] 13 | void create_olist(olist,size) | ^~~~~~~~~~~~ @@ -25938,6 +25979,9 @@ olist.c:25:9: warning: old-style function definition [-Wold-style-definition] 25 | void insert_olist(olist,item) | ^~~~~~~~~~~~ +hilbert.c:37:11: warning: old-style function definition [-Wold-style-definition] + 37 | void FATR hilbert2d_map_(sizex_ptr,sizey_ptr,map) + | ^~~~~~~~~~~~~~ olist.c: In function 'index_olist': olist.c:45:9: warning: old-style function definition [-Wold-style-definition] 45 | int index_olist(olist,item) @@ -25950,14 +25994,6 @@ olist.c:64:9: warning: old-style function definition [-Wold-style-definition] 64 | void print_olist(olist) | ^~~~~~~~~~~ -hcurve.c: In function 'hcurve_map_': -hcurve.c:180:11: warning: old-style function definition [-Wold-style-definition] - 180 | void FATR hcurve_map_(sizex_ptr,sizey_ptr,map) - | ^~~~~~~~~~~ -hilbert.c: In function 'hilbert2d_map_': -hilbert.c:37:11: warning: old-style function definition [-Wold-style-definition] - 37 | void FATR hilbert2d_map_(sizex_ptr,sizey_ptr,map) - | ^~~~~~~~~~~~~~ hilbert.c: In function 'hilbert2d': hilbert.c:133:9: warning: old-style function definition [-Wold-style-definition] 133 | int hilbert2d(i,j,level) @@ -26808,10 +26844,10 @@ Making all in C3dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/C3dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/C3dB' -Compiling C3dB-new.F... -Compiling c_trans.F... Compiling C3dB_pfft.F... Compiling C3dB-mpi.F... +Compiling C3dB-new.F... +Compiling c_trans.F... C3dB-new.F:841:61: 828 | call Parallel_shared_vector_zero(.true.,2*nfft3d_map(nb),A) @@ -27174,8 +27210,8 @@ Compiling dscal_omp.F... Compiling zscal_omp.F... Compiling ffm_multiply_omp_group.F... -Compiling sgemm_omp.F... Compiling zgemm_omp.F... +Compiling sgemm_omp.F... Compiling ffw_multiply_omp_group.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/TMatrix' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/TMatrix' @@ -27188,107 +27224,13 @@ Making all in control make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/control' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/control' -Compiling control.F... Compiling psi_get_ne.F... Compiling psi_get_version.F... -Compiling psi_get_header.F... +Compiling control.F... Compiling cpsi_get_header.F... +Compiling psi_get_header.F... Compiling rho_check_header.F... Compiling get_psp_type.F... -psi_get_header.F:53:25: - - 52 | call iread(4,version,1) - | 2 - 53 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:56:25: - - 52 | call iread(4,version,1) - | 2 -...... - 56 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:45:22: - - 44 | call iread(4,version,1) - | 2 - 45 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:74:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:48:22: - - 44 | call iread(4,version,1) - | 2 -...... - 48 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:80:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:124:22: - - 52 | call iread(4,version,1) - | 2 -...... - 124 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:57:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 56 | msglen = 3 - 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:127:22: - - 52 | call iread(4,version,1) - | 2 -...... - 127 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:63:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:135:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:141:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_check_header.F:58:25: 57 | call iread(4,version,1) @@ -27367,6 +27309,37 @@ 174 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:45:22: + + 44 | call iread(4,version,1) + | 2 + 45 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:48:22: + + 44 | call iread(4,version,1) + | 2 +...... + 48 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:57:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 56 | msglen = 3 + 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:63:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:257:22: 52 | call iread(4,version,1) @@ -27431,6 +27404,69 @@ 383 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:53:25: + + 52 | call iread(4,version,1) + | 2 + 53 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:56:25: + + 52 | call iread(4,version,1) + | 2 +...... + 56 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:74:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:80:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:124:22: + + 52 | call iread(4,version,1) + | 2 +...... + 124 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:127:22: + + 52 | call iread(4,version,1) + | 2 +...... + 127 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:135:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:141:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) control.F:5103:26: 5103 | > dbl_mb(kvs(1))) @@ -27578,33 +27614,17 @@ Making all in lattice make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/lattice' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/lattice' -Compiling lattice.f... Compiling mask_init.F... -Compiling cloak.F... Compiling pack.F... +Compiling cloak.F... +Compiling lattice.f... Compiling cram.F... Compiling balance.F... Compiling c_balance.F... -Compiling strfac.F... Compiling G_init.F... Compiling c_G_init.F... +Compiling strfac.F... Compiling cstrfac.F... -c_balance.F:457:24: - - 390 | > A(indx), - | 2 -...... - 457 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_balance.F:475:24: - - 408 | > A(indx), - | 2 -...... - 475 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -27645,6 +27665,22 @@ 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_balance.F:457:24: + + 390 | > A(indx), + | 2 +...... + 457 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_balance.F:475:24: + + 408 | > A(indx), + | 2 +...... + 475 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). balance.F:483:24: 416 | > A(indx), @@ -27778,16 +27814,16 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/io' Making all in ion make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion' Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion' Compiling center.f... -Compiling ion_FixIon.F... Compiling incell1.f... +Compiling ion_FixIon.F... Compiling incell2.f... Compiling incell3.f... -Compiling unfold.f... Compiling xyz.F... +Compiling unfold.f... Compiling ion.F... Compiling katm_list.F... Compiling seperate_molpsp.F... @@ -27978,27 +28014,27 @@ | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling shake_chain.F... -Compiling shake_chain2.F... Compiling shake_chain3.F... +Compiling shake_chain2.F... Compiling shake_bonddiff.F... Compiling shake_analysis.F... Compiling molecular.F... Compiling pspw_molecule.c... -Compiling pspw_atom.c... Compiling pspw_bond.c... +Compiling pspw_atom.c... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwpwlib.a shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o +echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwpwlib.a +/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwpwlib.a +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' ion.F:1951:40: 1951 | integer function ion_rion_indx_ptr(indx) | ^ Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwpwlib.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwpwlib.lock @@ -28012,8 +28048,8 @@ Compiling psp_generator_input.F... Compiling pspsolve.c... Compiling hgh_parse.c... -Compiling teter_parse.c... Compiling cpi_parse.c... +Compiling teter_parse.c... Compiling carter_parse.c... Compiling qmmm_parse.c... Compiling get_word.c... @@ -28025,50 +28061,56 @@ pred_cor.c:40:9: warning: old-style function definition [-Wold-style-definition] 40 | double Predictor_In(i,y,f) | ^~~~~~~~~~~~ -cpi_parse.c: In function 'cpi_parse_': pred_cor.c: In function 'Predictor_Out': pred_cor.c:84:9: warning: old-style function definition [-Wold-style-definition] 84 | double Predictor_Out(i,y,f) | ^~~~~~~~~~~~~ -cpi_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 60 | int argc,value; - | ^~~~ pred_cor.c: In function 'Corrector_In': -get_word.c: In function 'get_line': pred_cor.c:129:9: warning: old-style function definition [-Wold-style-definition] 129 | double Corrector_In(i,y,f) | ^~~~~~~~~~~~ -cpi_parse.c: In function 'cpi_Spline': -cpi_parse.c:400:6: warning: old-style function definition [-Wold-style-definition] - 400 | void cpi_Spline(x,y,n,yp1,ypn,y2,u) - | ^~~~~~~~~~ -get_word.c:23:5: warning: old-style function definition [-Wold-style-definition] - 23 | int get_line(stream,line,maxlen) - | ^~~~~~~~ pred_cor.c: In function 'Corrector_In_F': pred_cor.c:171:9: warning: old-style function definition [-Wold-style-definition] 171 | double Corrector_In_F(i,f) | ^~~~~~~~~~~~~~ -get_word.c: In function 'to_eoln': -cpi_parse.c: In function 'cpi_Splint': -get_word.c:43:5: warning: old-style function definition [-Wold-style-definition] - 43 | int to_eoln(stream) - | ^~~~~~~ pred_cor.c: In function 'Corrector_Out': pred_cor.c:214:9: warning: old-style function definition [-Wold-style-definition] 214 | double Corrector_Out(i,y,f) | ^~~~~~~~~~~~~ -cpi_parse.c:460:9: warning: old-style function definition [-Wold-style-definition] - 460 | double cpi_Splint(xa,ya,y2a,n,nx,x) - | ^~~~~~~~~~ pred_cor.c: In function 'Derivative7_1': pred_cor.c:252:9: warning: old-style function definition [-Wold-style-definition] 252 | double Derivative7_1(i,f) | ^~~~~~~~~~~~~ pred_cor.c: In function 'Derivative7_2': +get_word.c: In function 'get_line': +hgh_parse.c: In function 'hgh_parse_': pred_cor.c:283:9: warning: old-style function definition [-Wold-style-definition] 283 | double Derivative7_2(i,f) | ^~~~~~~~~~~~~ +hgh_parse.c:48:14: warning: unused variable 'words' [-Wunused-variable] + 48 | char words[20][80]; + | ^~~~~ +hgh_parse.c:47:19: warning: unused variable 'value' [-Wunused-variable] + 47 | int argc,value; + | ^~~~~ +hgh_parse.c:47:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 47 | int argc,value; + | ^~~~ +hgh_parse.c:46:14: warning: unused variable 'line' [-Wunused-variable] + 46 | char line[255]; + | ^~~~ +hgh_parse.c:29:14: warning: unused variable 'nmax_l' [-Wunused-variable] + 29 | int nmax_l[4]; + | ^~~~~~ +hgh_parse.c:26:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] + 26 | double rlocal_out; + | ^~~~~~~~~~ +hgh_parse.c:25:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] + 25 | int lmax_out,locp_out; + | ^~~~~~~~ +hgh_parse.c:25:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] + 25 | int lmax_out,locp_out; + | ^~~~~~~~ pred_cor.c: In function 'Derivative7_3': pred_cor.c:315:9: warning: old-style function definition [-Wold-style-definition] 315 | double Derivative7_3(i,f) @@ -28113,31 +28155,29 @@ pred_cor.c:641:9: warning: old-style function definition [-Wold-style-definition] 641 | double Derivative5_5(i,f) | ^~~~~~~~~~~~~ -hgh_parse.c: In function 'hgh_parse_': -hgh_parse.c:48:14: warning: unused variable 'words' [-Wunused-variable] - 48 | char words[20][80]; - | ^~~~~ -hgh_parse.c:47:19: warning: unused variable 'value' [-Wunused-variable] - 47 | int argc,value; - | ^~~~~ -hgh_parse.c:47:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 47 | int argc,value; - | ^~~~ -hgh_parse.c:46:14: warning: unused variable 'line' [-Wunused-variable] - 46 | char line[255]; - | ^~~~ -hgh_parse.c:29:14: warning: unused variable 'nmax_l' [-Wunused-variable] - 29 | int nmax_l[4]; - | ^~~~~~ -hgh_parse.c:26:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] - 26 | double rlocal_out; - | ^~~~~~~~~~ -hgh_parse.c:25:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] - 25 | int lmax_out,locp_out; - | ^~~~~~~~ -hgh_parse.c:25:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] - 25 | int lmax_out,locp_out; - | ^~~~~~~~ +get_word.c:23:5: warning: old-style function definition [-Wold-style-definition] + 23 | int get_line(stream,line,maxlen) + | ^~~~~~~~ +get_word.c: In function 'to_eoln': +get_word.c:43:5: warning: old-style function definition [-Wold-style-definition] + 43 | int to_eoln(stream) + | ^~~~~~~ +In file included from pspsolve.c:16: +rpspsolve.c: In function 'rpspsolve_': +rpspsolve.c:49:9: warning: unused variable 'soutfile' [-Wunused-variable] + 49 | char *soutfile = (char *) malloc (m0 + m2 + 9); + | ^~~~~~~~ +rpspsolve.c:31:16: warning: unused variable 'l' [-Wunused-variable] + 31 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:31:10: warning: unused variable 'j' [-Wunused-variable] + 31 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:31:7: warning: unused variable 'i' [-Wunused-variable] + 31 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +cpi_parse.c: In function 'cpi_parse_': +carter_parse.c: In function 'carter_parse_': loggrid.c: In function 'init_LogGrid': loggrid.c:65:7: warning: old-style function definition [-Wold-style-definition] 65 | void init_LogGrid(Z) @@ -28174,7 +28214,18 @@ loggrid.c:408:9: warning: old-style function definition [-Wold-style-definition] 408 | void Derivative_LogGrid(f,df) | ^~~~~~~~~~~~~~~~~~ -Compiling grids.c... +cpi_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 60 | int argc,value; + | ^~~~ +cpi_parse.c: In function 'cpi_Spline': +cpi_parse.c:400:6: warning: old-style function definition [-Wold-style-definition] + 400 | void cpi_Spline(x,y,n,yp1,ypn,y2,u) + | ^~~~~~~~~~ +qmmm_parse.c: In function 'qmmm_parse_': +cpi_parse.c: In function 'cpi_Splint': +cpi_parse.c:460:9: warning: old-style function definition [-Wold-style-definition] + 460 | double cpi_Splint(xa,ya,y2a,n,nx,x) + | ^~~~~~~~~~ teter_parse.c: In function 'teter_parse_': teter_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 60 | int argc; @@ -28182,21 +28233,6 @@ teter_parse.c:49:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] 49 | double r0,xx; | ^~ -In file included from pspsolve.c:16: -rpspsolve.c: In function 'rpspsolve_': -rpspsolve.c:49:9: warning: unused variable 'soutfile' [-Wunused-variable] - 49 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ -rpspsolve.c:31:16: warning: unused variable 'l' [-Wunused-variable] - 31 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:31:10: warning: unused variable 'j' [-Wunused-variable] - 31 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:31:7: warning: unused variable 'i' [-Wunused-variable] - 31 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -carter_parse.c: In function 'carter_parse_': carter_parse.c:62:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 62 | int argc; | ^~~~ @@ -28257,24 +28293,24 @@ carter_parse.c:39:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 39 | double over_fourpi; | ^~~~~~~~~~~ -get_word.c: In function 'get_line': -qmmm_parse.c: In function 'qmmm_parse_': -get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] - 33 | if (c=='\n') - | ^ qmmm_parse.c:52:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 52 | int argc; | ^~~~ -get_word.c:28:11: note: 'c' was declared here - 28 | int c,i; - | ^ qmmm_parse.c:45:41: warning: unused variable 's_sigma' [-Wunused-variable] 45 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ +Compiling grids.c... +get_word.c: In function 'get_line': spline.c: In function 'Spline': +get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] + 33 | if (c=='\n') + | ^ spline.c:73:6: warning: old-style function definition [-Wold-style-definition] 73 | void Spline(x,y,n,yp1,ypn,y2) | ^~~~~~ +get_word.c:28:11: note: 'c' was declared here + 28 | int c,i; + | ^ spline.c: In function 'Splint': spline.c:135:9: warning: old-style function definition [-Wold-style-definition] 135 | double Splint(xa,ya,y2a,n,nx,x) @@ -28306,6 +28342,8 @@ | long unsigned int Compiling atom.c... Compiling schrodin.c... +Compiling pauli.c... +Compiling dirac.c... atom.c: In function 'Thomas_Fermi': atom.c:278:1: warning: old-style function definition [-Wold-style-definition] 278 | Thomas_Fermi (Z, Vtmp) @@ -28326,8 +28364,12 @@ atom.c:723:1: warning: old-style function definition [-Wold-style-definition] 723 | set_Solver_Atom (solver) | ^~~~~~~~~~~~~~~ -Compiling pauli.c... schrodin.c: In function 'R_Schrodinger': +pauli.c: In function 'R_Pauli': +pauli.c:31:6: warning: old-style function definition [-Wold-style-definition] + 31 | void R_Pauli(n,l,Z,v,mch,Eig,u,uprime) + | ^~~~~~~ +pauli.c: In function 'R_Pauli_Fixed_E': schrodin.c:31:6: warning: old-style function definition [-Wold-style-definition] 31 | void R_Schrodinger(n,l,v,mch,Eig,u,uprime) | ^~~~~~~~~~~~~ @@ -28339,13 +28381,6 @@ schrodin.c:377:6: warning: old-style function definition [-Wold-style-definition] 377 | void R_Schrodinger_Fixed_Logderiv(n,l,v,match,u_logderiv,Eig,u,uprime) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling dirac.c... -Compiling zora.c... -pauli.c: In function 'R_Pauli': -pauli.c:31:6: warning: old-style function definition [-Wold-style-definition] - 31 | void R_Pauli(n,l,Z,v,mch,Eig,u,uprime) - | ^~~~~~~ -pauli.c: In function 'R_Pauli_Fixed_E': pauli.c:354:6: warning: old-style function definition [-Wold-style-definition] 354 | void R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) | ^~~~~~~~~~~~~~~ @@ -28392,6 +28427,7 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ +Compiling zora.c... zora.c: In function 'R_ZORA': zora.c:116:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 116 | Derivative_LogGrid (v, dv); @@ -28416,14 +28452,14 @@ Compiling dft.c... Compiling hartree.c... hartree.c: In function 'R_Hartree': +dft.c: In function 'R_Screening_Cut': +Compiling dirac_exchange.c... hartree.c:33:9: warning: old-style function definition [-Wold-style-definition] 33 | double R_Hartree(n,charge,Vh) | ^~~~~~~~~ -dft.c: In function 'R_Screening_Cut': dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] 140 | int k,NN,n0,n1=0; | ^~ -Compiling dirac_exchange.c... dirac_exchange.c: In function 'set_Dirac_alpha': dirac_exchange.c:24:6: warning: old-style function definition [-Wold-style-definition] 24 | void set_Dirac_alpha(aa) @@ -28432,8 +28468,6 @@ dirac_exchange.c:59:7: warning: old-style function definition [-Wold-style-definition] 59 | void R_Dirac_Exchange(rho,Vx,Ex,Px) | ^~~~~~~~~~~~~~~~ -Compiling perdew_wang.c... -Compiling perdew_zunger.c... dft.c:150:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 150 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -28446,6 +28480,18 @@ dft.c:141:21: note: 'v0' was declared here 141 | double r0,r1=0.0,v0,v1=0.0,m,b; | ^~ +Compiling perdew_wang.c... +perdew_wang.c: In function 'R_Perdew_Wang': +perdew_wang.c:36:7: warning: old-style function definition [-Wold-style-definition] + 36 | void R_Perdew_Wang(rho,Vc_out,Ec_out,Pc_out) + | ^~~~~~~~~~~~~ +perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] + 46 | double sevensixth; + | ^~~~~~~~~~ +perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 45 | double onesixth; + | ^~~~~~~~ +Compiling perdew_zunger.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:47:7: warning: old-style function definition [-Wold-style-definition] 47 | void R_Perdew_Zunger(rho,Vc,Ec,Pc) @@ -28459,18 +28505,7 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -perdew_wang.c: In function 'R_Perdew_Wang': -perdew_wang.c:36:7: warning: old-style function definition [-Wold-style-definition] - 36 | void R_Perdew_Wang(rho,Vc_out,Ec_out,Pc_out) - | ^~~~~~~~~~~~~ -perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 46 | double sevensixth; - | ^~~~~~~~~~ -perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 45 | double onesixth; - | ^~~~~~~~ Compiling vosko.c... -Compiling pbe_exchange.c... vosko.c: In function 'R_Vosko': vosko.c:77:7: warning: old-style function definition [-Wold-style-definition] 77 | void R_Vosko(rho,Vc,Ec,Pc) @@ -28484,7 +28519,7 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling pbe_correlation.c... +Compiling pbe_exchange.c... pbe_exchange.c: In function 'R_PBE96_Exchange': pbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] 32 | void R_PBE96_Exchange(rho,Vx,Ex,Px) @@ -28492,22 +28527,8 @@ pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ +Compiling pbe_correlation.c... Compiling revpbe_exchange.c... -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] - 32 | void R_revPBE_Exchange(rho,Vx,Ex,Px) - | ^~~~~~~~~~~~~~~~~ -Compiling revpbe_correlation.c... -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:39:7: warning: old-style function definition [-Wold-style-definition] 39 | void R_PBE96_Correlation(rho,Vc_out,Ec_out,Pc_out) @@ -28518,6 +28539,14 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ +Compiling revpbe_correlation.c... +revpbe_exchange.c: In function 'R_revPBE_Exchange': +revpbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] + 32 | void R_revPBE_Exchange(rho,Vx,Ex,Px) + | ^~~~~~~~~~~~~~~~~ +revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ Compiling becke_exchange.c... revpbe_correlation.c: In function 'R_revPBE_Correlation': revpbe_correlation.c:41:7: warning: old-style function definition [-Wold-style-definition] @@ -28529,7 +28558,6 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -Compiling lyp_correlation.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:19:6: warning: old-style function definition [-Wold-style-definition] 19 | void R_Becke_Exchange(rho,Vx,Ex,Px) @@ -28567,6 +28595,15 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +schrodin.c: In function 'R_Schrodinger': +schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] + 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ +Compiling lyp_correlation.c... +Compiling hamann.c... lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:16:7: warning: old-style function definition [-Wold-style-definition] 16 | void R_LYP_Correlation(rho,Vc,Ec,Pc) @@ -28577,7 +28614,6 @@ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ -Compiling hamann.c... hamann.c: In function 'Suggested_Param_Hamann': hamann.c:45:9: warning: old-style function definition [-Wold-style-definition] 45 | void Suggested_Param_Hamann(num_states_psp,n_psp,l_psp, @@ -28588,15 +28624,10 @@ | ^~~~~~~~~~~~ Compiling troullier.c... Compiling xpansion.c... -pspsolve.c: In function 'pspsolve_': -pspsolve.c:40:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] - 40 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; - | ^~~~~~~~~~ troullier.c: In function 'Suggested_Param_Troullier': troullier.c:46:9: warning: old-style function definition [-Wold-style-definition] 46 | void Suggested_Param_Troullier(num_states_psp,n_psp,l_psp, | ^~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling gaussj.c... troullier.c: In function 'solve_Troullier': troullier.c:155:9: warning: old-style function definition [-Wold-style-definition] 155 | void solve_Troullier(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, @@ -28604,6 +28635,7 @@ troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 191 | double al,amesh,rmax,Zion; | ^~~~~ +Compiling gaussj.c... Compiling vanderbilt.c... vanderbilt.c: In function 'Suggested_Param_Vanderbilt': vanderbilt.c:46:9: warning: old-style function definition [-Wold-style-definition] @@ -28616,6 +28648,19 @@ vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; | ^~~~~ +gaussj.c: In function 'gaussj': +gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] + 62 | if (irow != icol) + | ^ +gaussj.c:27:9: note: 'icol' was declared here + 27 | int icol,irow; + | ^~~~ +gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] + 62 | if (irow != icol) + | ^ +gaussj.c:27:14: note: 'irow' was declared here + 27 | int icol,irow; + | ^~~~ Compiling xpansion2.c... Compiling psp1d.c... xpansion2.c: In function 'dp_xpansion2': @@ -28630,30 +28675,17 @@ xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] 115 | double r1,r2,r3,r5,r7,r9; | ^~ -Compiling generate_rho_semicore.c... xpansion2.c: In function 'ddddp_xpansion2': xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -gaussj.c: In function 'gaussj': -gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:9: note: 'icol' was declared here - 27 | int icol,irow; - | ^~~~ -gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:14: note: 'irow' was declared here - 27 | int icol,irow; - | ^~~~ hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); | ^~~~~~~~~~~~~~~~~~~ hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ +Compiling generate_rho_semicore.c... psp1d.c: In function 'print_Psp': psp1d.c:606:9: warning: old-style function definition [-Wold-style-definition] 606 | void print_Psp(fp) @@ -28666,20 +28698,24 @@ generate_rho_semicore.c:23:7: warning: old-style function definition [-Wold-style-definition] 23 | void generate_rho_semicore(semicore_type,rho_core,r_semicore,rho_semicore) | ^~~~~~~~~~~~~~~~~~~~~ +pspsolve.c: In function 'pspsolve_': +pspsolve.c:40:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] + 40 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; + | ^~~~~~~~~~ Compiling debug.c... Compiling rhamann.c... +Compiling rtroullier.c... +Compiling rpsp.c... rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ -Compiling rpsp.c... -Compiling rtroullier.c... +Making all in paw_atom +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' rtroullier.c: In function 'solve_RelTroullier': rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; | ^~~~~ -Making all in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -28723,36 +28759,22 @@ 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; | ^~~~~~~~~ make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' -Compiling paw_atom.c... Compiling paw_atom_driver.c... +Compiling paw_atom.c... Compiling paw_scattering.c... Compiling paw_basis.c... -Compiling paw_orbitals.c... Compiling paw_schrodin.c... Compiling paw_pauli.c... -Compiling paw_potential.c... +Compiling paw_orbitals.c... Compiling paw_kinetic_energy.c... +Compiling paw_potential.c... Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... paw_atom.c: In function 'paw_init_paw_atom': paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 316 | double *rgrid; | ^~~~~ -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ +Compiling paw_hartree.c... paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:76:11: warning: unused variable 'full_filename' [-Wunused-variable] 76 | char *full_filename = (char *) malloc(m9+25+5); @@ -28911,10 +28933,6 @@ paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 116 | double *rgrid; | ^~~~~ -paw_pauli.c: In function 'paw_R_Pauli': -paw_pauli.c:37:5: warning: old-style function definition [-Wold-style-definition] - 37 | int paw_R_Pauli(n,l,Z,v,Eig,u,uprime) - | ^~~~~~~~~~~ paw_basis.c: In function 'paw_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; @@ -28926,18 +28944,36 @@ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ +paw_basis.c: In function 'paw_scattering_test': +paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 1453 | int Ngrid; + | ^~~~~ +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ +paw_pauli.c: In function 'paw_R_Pauli': +paw_pauli.c:37:5: warning: old-style function definition [-Wold-style-definition] + 37 | int paw_R_Pauli(n,l,Z,v,Eig,u,uprime) + | ^~~~~~~~~~~ paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': +paw_scattering.c: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ paw_pauli.c:345:5: warning: old-style function definition [-Wold-style-definition] 345 | int paw_R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) | ^~~~~~~~~~~~~~~~~~~ paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 356 | node, | ^~~~ -paw_basis.c: In function 'paw_scattering_test': -paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 1453 | int Ngrid; - | ^~~~~ -Compiling paw_hartree.c... +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... @@ -28946,6 +28982,18 @@ Compiling paw_loggrid.c... Compiling paw_bisect.c... Compiling paw_error_function.c... +Compiling paw_get_inverse.c... +Compiling paw_my_constants.c... +Compiling paw_utilities.c... +Compiling paw_output.c... +Compiling paw_sdir.c... +paw_output.c: In function 'paw_generate_basis_file': +paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] + 39 | double** psi_ps0; + | ^~~~~~~ +paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] + 26 | double tmp; + | ^~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -28974,19 +29022,7 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling paw_get_inverse.c... -Compiling paw_my_constants.c... -Compiling paw_utilities.c... -Compiling paw_output.c... -Compiling paw_sdir.c... Compiling paw_my_memory.c... -paw_output.c: In function 'paw_generate_basis_file': -paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] - 39 | double** psi_ps0; - | ^~~~~~~ -paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] - 26 | double tmp; - | ^~~ paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -29028,28 +29064,19 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/utilities' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling nwpw_filefind.F... Compiling nwpw_scratch.F... Compiling nwpw_list.F... -Compiling nwpw_spline.F... +Compiling nwpw_filefind.F... Compiling nwpw_scf_mixing.F... +Compiling nwpw_spline.F... Compiling nwpw_interp.F... -Compiling kerker_G.F... Compiling cpmd_properties.F... +Compiling kerker_G.F... Compiling nwpw_rdf.F... Compiling pair_dist.F... Compiling pair_dist2.F... -cpmd_properties.F:163:36: - - 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) - | 2 -...... - 163 | > mt_dbl,9,unita)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling pair_distab.F... Compiling auto_corr.F... -Compiling generate_unfolded_xyz.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -29057,6 +29084,15 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cpmd_properties.F:163:36: + + 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) + | 2 +...... + 163 | > mt_dbl,9,unita)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... @@ -29071,10 +29107,9 @@ Compiling cellgeometry.F... Compiling cpsi_data.F... Compiling psi_data.F... -Compiling print_elapsed_time.F... Compiling butter.F... +Compiling print_elapsed_time.F... Compiling log_integrate.F... -Compiling nwpw_parse.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -29083,10 +29118,10 @@ 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... -Compiling nwpw_kbpp_ray.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -29095,6 +29130,7 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... Compiling nwpw_expression.F... Compiling nwpw_emachine.c... @@ -29135,7 +29171,6 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling beom.F... nwpw_emachine.c: In function 'nwpw_gencode': nwpw_emachine.c:178:40: warning: unused variable 'tmpss' [-Wunused-variable] 178 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; @@ -29147,6 +29182,7 @@ nwpw_emachine.c:472:30: warning: unused variable 'arg4' [-Wunused-variable] 472 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ +Compiling beom.F... nwpw_emachine.c: In function 'nwpw_fmachine': nwpw_emachine.c:663:30: warning: unused variable 'arg4' [-Wunused-variable] 663 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; @@ -29160,6 +29196,22 @@ Compiling nwpw_born.F... Compiling nwpw_cdft.F... Compiling nwpw_fftpack3d.F... +nwpw_born.F:156:60: + + 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) + | 2 +...... + 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +nwpw_cdft.F:65:32: + + 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) + | 2 +...... + 65 | > nion,dbl_mb(qcdft(1)))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -29216,24 +29268,8 @@ 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_cdft.F:65:32: - - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 -...... - 65 | > nion,dbl_mb(qcdft(1)))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -nwpw_born.F:156:60: - - 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) - | 2 -...... - 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling nwpw_gaunt.F... Compiling nwpw_compcharge.F... +Compiling nwpw_gaunt.F... Compiling nwpw_gintegrals3.F... Compiling nwpw_xc.F... nwpw_cosmo.F:49:50: @@ -29531,8 +29567,8 @@ Making all in fractional make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/fractional' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/fractional' -Compiling fractional.F... Compiling frac_occ_input.F... +Compiling fractional.F... Compiling frac_occ.F... frac_occ_input.F:126:26: @@ -29586,8 +29622,8 @@ Making all in ewald make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ewald' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ewald' -Compiling ewald_strfac.F... Compiling ewald.F... +Compiling ewald_strfac.F... ewald.F:605:11: 605 | do i=ion_nion_qm(1)+1,ion_nion() @@ -29663,8 +29699,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/MetaDynamics' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/MetaDynamics' Compiling metadynamics_input.F... -Compiling metadynamics.F... Compiling metadynamics_aux.F... +Compiling metadynamics.F... metadynamics_aux.F:227:14: 227 | C1 = metadynamics_coordnumber(sprik,n,m,r0, @@ -30292,8 +30328,8 @@ Making all in TAMD make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/TAMD' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/TAMD' -Compiling tamd_input.F... Compiling tamd.F... +Compiling tamd_input.F... tamd_input.F:195:47: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -30846,8 +30882,8 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/FMM' Making all in md_xs make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/md_xs' -Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/md_xs' +Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' Compiling feff6Lib.F... Compiling md_xs_input.F... @@ -30975,8 +31011,8 @@ Making all in nwpwxc make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/nwpwxc' Compiling nwpwxc_block.F... -Compiling nwpwxc_query.F... Compiling nwpwxc_add.F... +Compiling nwpwxc_query.F... Compiling nwpwxc_nwchem.F... Compiling nwpwxc_vdw3d.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/nwpwxc' @@ -31012,8 +31048,8 @@ 366 | status=status.and.rtdb_get(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling nwpwxc_x_att.F... Compiling nwpwxc_eval.F... +Compiling nwpwxc_x_att.F... Compiling nwpwxc_x_b88.F... Compiling nwpwxc_x_bnl.F... Compiling nwpwxc_x_camb88.F... @@ -31053,8 +31089,6 @@ Compiling nwpwxc_c_tpss03.F... Compiling nwpwxc_c_vs98.F... Compiling nwpwxc_c_lsda.F... -Compiling nwpwxc_c_vwn1.F... -Compiling nwpwxc_c_vwn1_rpa.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -31065,18 +31099,19 @@ 104 | double precision zeta, ccc | ^~~ note: 'ccc' was declared here +Compiling nwpwxc_c_vwn1.F... +Compiling nwpwxc_c_vwn1_rpa.F... Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... Compiling nwpwxc_c_vwn5.F... Compiling nwpwxc_c_op.F... -Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... +Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_b97.F... -Compiling nwpwxc_xc_kt1.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -31084,20 +31119,23 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ +Compiling nwpwxc_xc_kt1.F... Compiling nwpwxc_c_spbe.F... Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] Compiling nwpwxc_c_perdew86.F... nwpwxc_vdw3c.F:3035:9: 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1~~~~~~~~~~~~~~~~~~~~~~ Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] +Compiling nwpwxc_x_pw91.F... +Compiling nwpwxc_x_pw6.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31178,10 +31216,7 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_x_pw91.F... -Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... -Compiling nwpwxc_x_scan.F... nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -31194,6 +31229,7 @@ nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here 553 | double Gec_b0_rb,Gec_b0_rbrb; | ^~~~~~~~~ +Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh using existing dftd3.tgz @@ -31414,6 +31450,13 @@ Compiling psi_read.F... Compiling psi_write.F... Compiling rho_write.F... +rho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -31430,76 +31473,6 @@ 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:105:26: - - 104 | call iwrite(6,version,1) - | 2 - 105 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 108 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:264:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 264 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:267:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 267 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:425:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 425 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:428:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 428 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:583:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 583 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:586:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 586 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -31508,13 +31481,6 @@ 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_read.F:93:25: - - 92 | call iread(5,version,1) - | 2 - 93 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_dmatrix.F:269:22: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -31523,6 +31489,13 @@ 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_read.F:93:25: + + 92 | call iread(5,version,1) + | 2 + 93 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:96:25: 92 | call iread(5,version,1) @@ -31643,7 +31616,71 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:105:26: + + 104 | call iwrite(6,version,1) + | 2 + 105 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:108:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 108 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:264:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 264 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:267:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 267 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:425:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 425 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:428:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 428 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:583:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 583 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:586:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 586 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rho_read.F... +Compiling v_psi_read.F... rho_read.F:82:25: 81 | call iread(5,version,1) @@ -31659,7 +31696,6 @@ 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_read.F... v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -31709,8 +31745,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_new.F... Compiling v_psi_new.F... -Compiling psi_history.F... -Compiling psi_write_filename.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -31719,40 +31753,9 @@ 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -psi_write_filename.F:92:26: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 95 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:243:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 243 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:246:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 246 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling psi_history.F... +Compiling psi_write_filename.F... Compiling psi_read_filename.F... -Compiling polarizability.F... -Compiling berry_phase_pol.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -31816,6 +31819,39 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:92:26: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:95:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 95 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:243:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 243 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:246:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 246 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling polarizability.F... +Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... psi.F:5993:40: @@ -32130,9 +32166,9 @@ Making all in electron make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/electron' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/electron' -Compiling psi_H.F... -Compiling psi_Hv4.F... Compiling electron.F... +Compiling psi_Hv4.F... +Compiling psi_H.F... psi_H.F:113:42: 107 | > dbl_mb(Hpsi_r(1))) @@ -32274,8 +32310,8 @@ Making all in coulomb make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/coulomb' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/coulomb' -Compiling coulomb.F... Compiling coulomb2.F... +Compiling coulomb.F... Compiling coulomb_screened.F... Compiling coulomb_screened_small.F... Compiling coulomb_filter.F... @@ -32372,21 +32408,21 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/coulomb' Making all in exchange-correlation make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' -Making all in vdw-DF make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' +Making all in vdw-DF make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_exc.F... -Compiling v_mexc.F... Compiling v_dirac.F... +Compiling v_mexc.F... Compiling v_bwexc.F... Compiling v_bwexc_euv.F... -Compiling pbe96.f... Compiling nwpw_meta_gga.F... +Compiling pbe96.f... Compiling pbesol.f... -Compiling revpbe.f... Compiling blyp.f... +Compiling revpbe.f... +make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -32405,6 +32441,26 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling b3lyp.F... Compiling bnl2007_x.F... +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:30: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^~~~~~~ +note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:30: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^~~~~~~ +note: 'xfdn' declared here v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -32505,30 +32561,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here -Compiling hsepbe.F... -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:30: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~~ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:30: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~~ -note: 'xfdn' declared here -Compiling beef_gga.f... -Compiling pw92c.f... -Compiling vs98.f... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -32569,6 +32601,10 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here +Compiling hsepbe.F... +Compiling beef_gga.f... +Compiling pw92c.f... +Compiling vs98.f... Compiling tpss03.f... Compiling scan.f... Compiling r2scan.f... @@ -32577,6 +32613,7 @@ Compiling pbe96c.f... Compiling m06.f... Compiling m06-l.f... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... @@ -32598,7 +32635,6 @@ 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[8]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libpspw.lock @@ -32938,56 +32974,6 @@ 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:29: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^~~~~~~~~~ -note: 'density' declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:29: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^~~~~~~~~~ -note: 'density' declared here -psp_olddebug.F:227:72: - - 227 | > dbl_mb(sum(1)+3*(n-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: - - 35 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[0]' was declared here -psp_olddebug.F:229:72: - - 229 | > dbl_mb(sum(1)+1+3*(n-1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: - - 35 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[1]' was declared here -psp_olddebug.F:231:72: - - 231 | > dbl_mb(sum(1)+2+3*(n-1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: - - 35 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[2]' was declared here paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -33179,6 +33165,56 @@ 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:29: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^~~~~~~~~~ +note: 'density' declared here +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:29: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^~~~~~~~~~ +note: 'density' declared here +psp_olddebug.F:227:72: + + 227 | > dbl_mb(sum(1)+3*(n-1))) + | ^ +Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] +psp_olddebug.F:35:15: + + 35 | integer G(3),npack1,nion,nu + | ^~~~ +note: 'g[0]' was declared here +psp_olddebug.F:229:72: + + 229 | > dbl_mb(sum(1)+1+3*(n-1))) + | ^ +Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] +psp_olddebug.F:35:15: + + 35 | integer G(3),npack1,nion,nu + | ^~~~ +note: 'g[1]' was declared here +psp_olddebug.F:231:72: + + 231 | > dbl_mb(sum(1)+2+3*(n-1))) + | ^ +Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] +psp_olddebug.F:35:15: + + 35 | integer G(3),npack1,nion,nu + | ^~~~ +note: 'g[2]' was declared here psp.F:4336:22: 4334 | call iread(5,psp_type,1) @@ -33660,8 +33696,8 @@ Compiling pspw_lmbfgs.F... Compiling pspw_lmbfgs2.F... Compiling pspw_lmbfgs3.F... -Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... +Compiling pspw_diis.F... pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -33702,6 +33738,14 @@ 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:144:41: + + 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) + | 2 +...... + 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_diis.F:78:26: 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) @@ -33718,21 +33762,21 @@ 79 | call ycopy(max_list*max_list,B,1,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_lmbfgs3.F:80:40: +pspw_rmmdiis.F:149:25: - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 ...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs3.F:93:25: + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:149:33: - 86 | > dbl_mb(ss(1)), - | 2 + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 ...... - 93 | > s, - | 1 + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:83:32: @@ -33758,30 +33802,14 @@ 97 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:144:41: +pspw_lmbfgs3.F:80:40: - 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) - | 2 + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 ...... - 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) - | 1 + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_rmmdiis.F:149:25: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:149:33: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:102:35: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -33798,6 +33826,14 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs3.F:93:25: + + 86 | > dbl_mb(ss(1)), + | 2 +...... + 93 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libpspw.lock @@ -33898,13 +33934,12 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/kbpp' Compiling psp_formatter_input.F... Compiling psp_formatter.F... -Compiling pawppv1.F... Compiling psp_stress_formatter.F... +Compiling pawppv1.F... Compiling hghppv1.F... Compiling HGH_local.F... Compiling HGH_nonlocal.F... Compiling Tesseral.F... -Compiling kbppv3.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -33913,6 +33948,10 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling kbppv3-stress.F... +Compiling kbppv3.F... +Compiling setup_kbpp.f... +Compiling kbpp_ray.F... psp_formatter.F:78:33: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -33921,16 +33960,14 @@ 78 | > mt_dbl,1,rlocal) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: +psp_stress_formatter.F:79:33: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling setup_kbpp.f... -Compiling kbppv3-stress.F... + 79 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -33939,6 +33976,14 @@ 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +psp_formatter.F:98:58: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghppv1.F:359:23: 357 | call iwrite(2,psp_type,1) @@ -33979,7 +34024,14 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbpp_ray.F... +psp_stress_formatter.F:108:58: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3-stress.F:100:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -34107,22 +34159,6 @@ 475 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_stress_formatter.F:79:33: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 79 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:108:58: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:110:48: 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34179,8 +34215,6 @@ Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... -Compiling integrate_kbpp_orb.F... -Compiling integrate_pawppv1.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34189,6 +34223,7 @@ 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbpp_orb.F... kbpp_orb.F:275:23: 274 | call iwrite(2,version,1) @@ -34212,32 +34247,9 @@ 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling integrate_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... -Compiling kbppv3d_stress.F... -kbppv3d_stress.F:102:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3d_stress.F:106:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d_stress.F:321:23: - - 320 | call iwrite(2,version,1) - | 2 - 321 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -34278,11 +34290,36 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3d_stress.F... +kbppv3d_stress.F:102:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3d_stress.F:106:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3d_stress.F:321:23: + + 320 | call iwrite(2,version,1) + | 2 + 321 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbppv3d.f... Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... +Compiling kbppv3e_stress.F... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34339,11 +34376,36 @@ 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e_stress.F:112:48: + + 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e_stress.F:113:49: + + 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e_stress.F:342:23: + + 341 | call iwrite(2,version,1) + | 2 + 342 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e.f... kbppv3d.F:297:72: 297 | > ierr) | ^ Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] +Compiling integrate_kbppv3e_new.f... kbppv3d.F:39:48: 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx @@ -34399,32 +34461,6 @@ 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^~~~~~~~~ note: 'sc_r_indx' declared here -Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... -kbppv3e_stress.F:112:48: - - 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:113:49: - - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:342:23: - - 341 | call iwrite(2,version,1) - | 2 - 342 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3e_new.f... Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... @@ -34442,15 +34478,62 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/makepsi' Compiling wvfnc_init_input.F... Compiling wvfnc_init.F... -Compiling wvfnc_new.F... -Compiling wvfnc_expander_input.F... Compiling wvfnc_expander.F... +Compiling wvfnc_new.F... Compiling wvfnc_reformat.F... +Compiling wvfnc_expander_input.F... Compiling wvfnc_ionize.F... Compiling wvfnc_adjust.F... -Compiling v_wvfnc_init_input.F... Compiling wvfnc_convert_restricted.F... +Compiling v_wvfnc_init_input.F... +Compiling v_wvfnc_new.F... Compiling v_wvfnc_init.F... +wvfnc_reformat.F:67:19: + + 66 | call iread(5,version,1) + | 2 + 67 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:70:19: + + 66 | call iread(5,version,1) + | 2 +...... + 70 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:82:20: + + 81 | call iwrite(6,version,1) + | 2 + 82 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:85:20: + + 81 | call iwrite(6,version,1) + | 2 +...... + 85 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:122:24: + + 68 | call dread(5,unita,9) + | 2 +...... + 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:123:24: + + 83 | call dwrite(6,unita2,9) + | 2 +...... + 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_init_input.F:244:43: 234 | > mt_int,1,nup)) @@ -34475,37 +34558,97 @@ 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling v_wvfnc_new.F... -wvfnc_init.F:56:57: +wvfnc_expander.F:63:19: - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 + 62 | call iread(5,version,1) + | 2 + 63 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:66:19: + + 62 | call iread(5,version,1) + | 2 ...... - 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_init.F:115:20: + 66 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:76:20: - 114 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 - 115 | call iwrite(6,ngrid,3) + 76 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: +wvfnc_expander.F:79:20: - 114 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 ...... - 118 | call iwrite(6,ne,2) + 79 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: +wvfnc_expander.F:109:23: - 116 | call dwrite(6,unita,9) - | 2 + 64 | call dread(5,unita,9) + | 2 ...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:116:24: + + 77 | call dwrite(6,unita,9) + | 2 +...... + 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:84:19: + + 83 | call iread(5,version,1) + | 2 + 84 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:87:19: + + 83 | call iread(5,version,1) + | 2 +...... + 87 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:102:20: + + 101 | call iwrite(6,version,1) + | 2 + 102 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:105:20: + + 101 | call iwrite(6,version,1) + | 2 +...... + 105 | call iwrite(6,nne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:128:23: + + 85 | call dread(5,unita,9) + | 2 +...... + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:134:26: + + 103 | call dwrite(6,unita,9) + | 2 +...... + 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_convert_restricted.F:60:19: @@ -34569,120 +34712,91 @@ 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:63:19: - - 62 | call iread(5,version,1) - | 2 - 63 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:84:19: - - 83 | call iread(5,version,1) - | 2 - 84 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:67:19: - - 66 | call iread(5,version,1) - | 2 - 67 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:70:19: +v_wvfnc_init.F:46:59: - 66 | call iread(5,version,1) - | 2 + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 70 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:82:20: + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +v_wvfnc_init.F:90:20: - 81 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 - 82 | call iwrite(6,ngrid,3) + 90 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:85:20: +v_wvfnc_init.F:93:20: - 81 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 ...... - 85 | call iwrite(6,ne,2) + 93 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:122:24: - - 68 | call dread(5,unita,9) - | 2 -...... - 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:123:24: +v_wvfnc_init.F:103:22: - 83 | call dwrite(6,unita2,9) - | 2 + 91 | call dwrite(6,unita,9) + | 2 ...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:87:19: +wvfnc_init.F:56:57: - 83 | call iread(5,version,1) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 87 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:102:20: + 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init.F:115:20: - 101 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 - 102 | call iwrite(6,ngrid,3) + 115 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:105:20: +wvfnc_init.F:118:20: - 101 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 ...... - 105 | call iwrite(6,nne,2) + 118 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:128:23: - - 85 | call dread(5,unita,9) - | 2 -...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:134:26: +wvfnc_init.F:141:22: - 103 | call dwrite(6,unita,9) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:66:19: +v_wvfnc_new.F:60:20: - 62 | call iread(5,version,1) - | 2 -...... - 66 | call iread(5,ne,2) - | 1 + 59 | call iwrite(6,version,1) + | 2 + 60 | call iwrite(6,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:76:20: +v_wvfnc_new.F:63:20: - 75 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,3) +...... + 63 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_new.F:73:22: + + 61 | call dwrite(6,unita,9) + | 2 +...... + 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_new.F:169:20: 168 | call iwrite(6,version,1) @@ -34706,14 +34820,6 @@ 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:79:20: - - 75 | call iwrite(6,version,1) - | 2 -...... - 79 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_new.F:297:30: 170 | call dwrite(6,unita,9) @@ -34730,14 +34836,6 @@ 299 | call dwrite(6,fy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_expander.F:109:23: - - 64 | call dread(5,unita,9) - | 2 -...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_new.F:301:30: 170 | call dwrite(6,unita,9) @@ -34746,14 +34844,6 @@ 301 | call dwrite(6,fx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_expander.F:116:24: - - 77 | call dwrite(6,unita,9) - | 2 -...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). v_wvfnc_init_input.F:154:35: 144 | > mt_int,1,nup)) @@ -34762,60 +34852,6 @@ 154 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:90:20: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: - - 89 | call iwrite(6,version,1) - | 2 -...... - 93 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: - - 91 | call dwrite(6,unita,9) - | 2 -...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_new.F:60:20: - - 59 | call iwrite(6,version,1) - | 2 - 60 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: - - 59 | call iwrite(6,version,1) - | 2 -...... - 63 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: - - 61 | call dwrite(6,unita,9) - | 2 -...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -34927,6 +34963,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling pspw_wannier_input.F... +Compiling pspw_wannier.F... +Compiling silvestrelli_overlap.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -34935,15 +34973,22 @@ 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling pspw_wannier.F... -Compiling silvestrelli_overlap.F... Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... Compiling pspw_translate.F... -Compiling expand_cell.F... +silvestrelli_overlap.F:60:72: + + 60 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:41:15: + + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^~~~~~~~ +note: 'rgrid' declared here pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -34952,6 +34997,16 @@ 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +silvestrelli_overlap_old.F:53:72: + + 53 | psic = rgrid(1) + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap_old.F:38:15: + + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + | ^~~~~~~~ +note: 'rgrid' declared here pspw_wannier2.F:237:28: 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) @@ -34960,27 +35015,19 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -silvestrelli_overlap.F:60:72: +silvestrelli_overlap.F:187:72: - 60 | psis = rgrid(1) + n2ft3d + 187 | psis = rgrid(1) + n2ft3d | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:15: +silvestrelli_overlap.F:168:15: - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^~~~~~~~ note: 'rgrid' declared here +Compiling expand_cell.F... Compiling wvfnc_expand_cell.F... -silvestrelli_overlap_old.F:53:72: - - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:15: - - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^~~~~~~~ -note: 'rgrid' declared here +Compiling band_reformat_c_wvfnc.F... expand_cell.F:51:44: 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) @@ -34989,7 +35036,6 @@ 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling band_reformat_c_wvfnc.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -35037,37 +35083,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling makenodefunctions.F... -silvestrelli_overlap.F:187:72: - - 187 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:168:15: - - 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^~~~~~~~ -note: 'rgrid' declared here -makenodefunctions.F:113:72: - - 113 | call psi_derivative_f(itype,gx,gy,gz,psir) - | 1 -Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) -makenodefunctions.F:133:28: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -makenodefunctions.F:133:33: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -35178,6 +35193,27 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +makenodefunctions.F:113:72: + + 113 | call psi_derivative_f(itype,gx,gy,gz,psir) + | 1 +Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) +makenodefunctions.F:133:28: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +makenodefunctions.F:133:33: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/makepsi' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libpspw.lock @@ -35189,39 +35225,39 @@ Making all in cpsd make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cpsd' -Compiling cpsd_input.F... Compiling cpmd_input.F... +Compiling cpsd_input.F... Compiling cpsdv5.F... Compiling cpmdv5.F... -Compiling mmsdv1.F... Compiling inner_loop_md.F... +Compiling mmsdv1.F... Compiling mm_loop.F... +Compiling psi_lmbda.f... +Compiling psi_lmbda_sic.f... cpsdv5.F:793:2: 793 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] -Compiling psi_lmbda.f... Compiling psi_lmbda_paw.f... -cpsd_input.F:136:54: +cpmd_input.F:172:54: - 116 | > geometry_optimize) + 155 | > geometry_optimize) | 2 ...... - 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) + 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling psi_lmbda_sic.f... Compiling psi_lmbda2.f... -cpmd_input.F:172:54: +Compiling psi_lmbda3.f... +cpsd_input.F:136:54: - 155 | > geometry_optimize) + 116 | > geometry_optimize) | 2 ...... - 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) + 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling psi_lmbda3.f... psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -35238,22 +35274,6 @@ 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpmdv5.F:354:50: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpmdv5.F:412:42: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -35270,7 +35290,22 @@ 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling psi_lmbda_omp.F... +cpmdv5.F:354:50: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpmdv5.F:412:42: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsdv5.F:998:19: 232 | call ycopy(60,0.0d0,0,E,1) @@ -35279,7 +35314,7 @@ 998 | > dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling psi_lmbda_paw1.f... +Compiling psi_lmbda_omp.F... cpsdv5.F:999:19: 232 | call ycopy(60,0.0d0,0,E,1) @@ -35288,6 +35323,7 @@ 999 | > dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling psi_lmbda_paw1.f... Compiling fei_output.F... Compiling dipole_motion.F... Compiling pspw_et.F... @@ -35349,21 +35385,9 @@ Compiling pspw_energy.F... Compiling pspw_gradient.F... Compiling pspw_bq_gradient.F... +Compiling pspw_stress.F... Compiling cgsdv5.F... Compiling cgmontecarlov1.F... -Compiling pspw_stress.F... -Compiling cgoptimize1.F... -Compiling cgmdv5.F... -Compiling mmmdv1.F... -Compiling cgsd_noit_energy.F... -cgsd_input.F:445:54: - - 437 | > frac_coord) - | 2 -...... - 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). pspw_energy.F:65:51: 49 | > runme)) @@ -35380,8 +35404,21 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling cgoptimize1.F... +Compiling cgmdv5.F... +Compiling cgsd_noit_energy.F... +cgsd_input.F:445:54: + + 437 | > frac_coord) + | 2 +...... + 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling cgsd_energy.F... +Compiling mmmdv1.F... Compiling cgsd_excited.F... +Compiling cgsd_oep_eigenvalues.F... cgsdv5.F:712:25: 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35414,47 +35451,6 @@ 730 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:769:27: - - 197 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1056:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1056 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1059 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1069 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1072:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1072 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_oep_eigenvalues.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35487,30 +35483,39 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:719:25: +cgoptimize1.F:716:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,dipole) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: +cgoptimize1.F:719:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 719 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgoptimize1.F:729:25: + + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: +cgoptimize1.F:732:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgminimize.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -35519,55 +35524,86 @@ 281 | > mt_dbl, deltae, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cgoptimize1.F:716:25: +cgsd_energy.F:1209:19: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1209 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgsd_energy.F:1547:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1547 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:769:27: + + 197 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1056:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 716 | > 3,dipole) + 1056 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: +cgmontecarlov1.F:1059:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 1059 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +cgmontecarlov1.F:1069:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 1069 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: +cgmontecarlov1.F:1072:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsd_energy.F:1209:19: +mmmdv1.F:719:25: - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 ...... - 1209 | call ycopy(9,tstress,1,xcstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsd_energy.F:1547:19: + 719 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +mmmdv1.F:729:25: - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 ...... - 1547 | call ycopy(9,tstress,1,xcstress,1) - | 1 + 729 | > 9,stress) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling cgminimize.F... +mmmdv1.F:732:25: + + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 732 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... @@ -35579,7 +35615,6 @@ Compiling bybminimize2.F... Compiling sdminimize.F... Compiling nominimize.F... -Compiling md_energy.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -35590,16 +35625,7 @@ 45 | real*8 Enew,Eold,alpha | ^~~~ note: 'enew' was declared here -cgoptimize1.F:429:13: - - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:15: - - 75 | integer opt_algorithm - | ^~~~~~~~~~~~~ -note: 'opt_algorithm' was declared here +Compiling md_energy.F... Compiling kp_structure.F... Compiling pspw_director.F... pspw_director.F:215:34: @@ -35638,6 +35664,16 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^~~~~~~ note: 'kold[0]' was declared here +cgoptimize1.F:429:13: + + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:15: + + 75 | integer opt_algorithm + | ^~~~~~~~~~~~~ +note: 'opt_algorithm' was declared here cgsdv5.F:651:13: 651 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ @@ -35668,15 +35704,15 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cgsd' Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/analysis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/analysis' Making all in APC +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis.F... Compiling orb_pop.F... Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... @@ -35776,12 +35812,12 @@ Making all in cell_optimize make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cell_optimize' -Compiling cell_optimize_input.F... -Compiling cell_optimize.F... -Compiling update_unitcell.F... Compiling pspw_stress_numerical.F... -Compiling force_fd.F... +Compiling update_unitcell.F... +Compiling cell_optimize.F... +Compiling cell_optimize_input.F... Compiling pspw_force_numerical.F... +Compiling force_fd.F... Compiling stress_fd.F... cell_optimize_input.F:250:32: @@ -35791,48 +35827,38 @@ 250 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize_input.F:253:32: +cell_optimize.F:44:32: - 244 | > mt_int,1,optimize_strategy) + 36 | > mt_int,1,optimize_strategy) | 2 ...... - 253 | > mt_int,9,optimize_lattice_vectors) + 44 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize_input.F:256:32: +cell_optimize.F:48:32: - 244 | > mt_int,1,optimize_strategy) + 36 | > mt_int,1,optimize_strategy) | 2 ...... - 256 | > mt_dbl,6,lattice_tolerances) + 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cell_optimize.F:44:32: +cell_optimize_input.F:253:32: - 36 | > mt_int,1,optimize_strategy) + 244 | > mt_int,1,optimize_strategy) | 2 ...... - 44 | > mt_int,6,optimize_lattice) + 253 | > mt_int,9,optimize_lattice_vectors) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize.F:48:32: +cell_optimize_input.F:256:32: - 36 | > mt_int,1,optimize_strategy) + 244 | > mt_int,1,optimize_strategy) | 2 ...... - 48 | > mt_dbl,6,lattice_tolerances) + 256 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -update_unitcell.F:15:15: - - 15 | integer r1(2),nion,nionplus3 - | ^~~~~ -note: 'r1' declared here stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -35889,6 +35915,16 @@ 798 | call ycopy(6,all_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +update_unitcell.F:15:15: + + 15 | integer r1(2),nion,nionplus3 + | ^~~~~ +note: 'r1' declared here force_fd.F:47:72: 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) @@ -35919,11 +35955,12 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cell_optimize' Making all in qmmm make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm' -Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm' +Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_2qmmm.F... Compiling pspw_springs.F... pspw_qmmm_input.F:170:47: @@ -35942,7 +35979,6 @@ 501 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' pspw_qmmm_input.F:534:49: 168 | if (.not.rtdb_get(rtdb,rtdb_name,mt_int,1,npair)) npair = 0 @@ -36034,8 +36070,8 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Making all in pspw_Q make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' Compiling pspw_Q.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' @@ -36258,17 +36294,16 @@ Making all in lcao make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lcao' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lcao' -Compiling wvfnc_new_lcao_density.F... Compiling lcao_wvfnc.F... +Compiling wvfnc_new_lcao_density.F... Compiling lcao_write_matrix.F... Compiling lcao_generate_smatrix.F... -Compiling lcao_generate_kematrix.F... Compiling lcao_generate_vlmatrix.F... +Compiling lcao_generate_kematrix.F... Compiling lcao_generate_vnlmatrix.F... Compiling lcao_generate_vhxcmatrix.F... Compiling lcao_init_dn.F... Compiling lcao_new_dn.F... -Compiling lcao_make_psi.F... wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) @@ -36277,6 +36312,24 @@ 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling lcao_make_psi.F... +Compiling lcao_write_psi.F... +lcao_generate_vhxcmatrix.F:172:31: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +lcao_generate_vhxcmatrix.F:172:44: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -36309,7 +36362,7 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcao_write_psi.F... +Compiling lcaov1.F... lcao_generate_vlmatrix.F:40:72: 40 | vpsi = vlr_l(1) @@ -36320,23 +36373,6 @@ 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi | ^~~~~~~~ note: 'vlr_l' declared here -Compiling lcaov1.F... -lcao_generate_vhxcmatrix.F:172:31: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vhxcmatrix.F:172:44: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -36410,16 +36446,16 @@ Compiling integrate.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_utils' f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling paw_utils.F... Compiling io_utils.F... +Compiling paw_utils.F... Compiling chkerr.F... -Compiling paw_gauss_weights.F... -Compiling double_factorial.f... -Compiling bessel_transform.F... -Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling double_factorial.f... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling bessel_transform.F... +Compiling paw_gauss_weights.F... +Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] @@ -36702,10 +36738,10 @@ Making all in paw_special_functions make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_special_functions' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_special_functions' -Compiling paw_spher_func.F... -Compiling paw_double_factorial.F... Compiling paw_gamma_function.F... +Compiling paw_spher_func.F... Compiling paw_hypergeom1F1.F... +Compiling paw_double_factorial.F... paw_hypergeom1F1.F:12:48: 12 | DOUBLE PRECISION FUNCTION PAW_HYPERGEOM1F1 (N, L, Z) @@ -36734,8 +36770,8 @@ Making all in paw_kinetic make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_kinetic' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_kinetic' -Compiling paw_energy_kin_atom.F... Compiling paw_matrix_kin.F... +Compiling paw_energy_kin_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_kinetic' @@ -37131,8 +37167,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_psi' Compiling paw_psi.F... Compiling paw_psi2.F... -Compiling paw_psi_H.F... Compiling paw_psi_new.F... +Compiling paw_psi_H.F... Compiling paw_electron.F... Compiling paw_geodesic.F... paw_psi.F:167:22: @@ -37561,8 +37597,8 @@ Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... -Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... +Compiling paw_bfgsminimize.F... Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:500:25: @@ -37602,26 +37638,10 @@ Making all in cell_optimize make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/cell_optimize' -Compiling paw_stress_numerical.F... Compiling paw_stress_fd.F... -Compiling paw_cell_optimize.F... +Compiling paw_stress_numerical.F... Compiling paw_update_unitcell.F... -paw_cell_optimize.F:42:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 42 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_cell_optimize.F:46:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 46 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling paw_cell_optimize.F... paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) @@ -37678,6 +37698,22 @@ 362 | call ycopy(6,ke_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +paw_cell_optimize.F:42:32: + + 34 | > mt_int,1,optimize_strategy) + | 2 +...... + 42 | > mt_int,6,optimize_lattice) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +paw_cell_optimize.F:46:32: + + 34 | > mt_int,1,optimize_strategy) + | 2 +...... + 46 | > mt_dbl,6,lattice_tolerances) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). paw_update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) @@ -37706,9 +37742,9 @@ Making all in band make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band' Compiling band_input.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band' Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/minimizer' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band' band_input.F:282:54: 279 | > mulliken) @@ -37719,10 +37755,10 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/minimizer' Compiling task_band.F... +Compiling band_gradient.F... Compiling band_energy.F... -Compiling band_noit_energy.F... Compiling band_stress.F... -Compiling band_gradient.F... +Compiling band_noit_energy.F... band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -37742,13 +37778,13 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band' Compiling band_minimizer.F... Compiling c_cgsd_noit_energy.F... -Compiling c_cgsd_energy.F... Compiling c_cgsd_energy_gradient.F... -Compiling c_cgminimize2.F... -Compiling c_cgminimize.F... Compiling c_cgsd_energy_stress.F... -Compiling c_cgminimizeABC.F... Compiling c_cgsd_excited.F... +Compiling c_cgsd_energy.F... +Compiling c_cgminimize.F... +Compiling c_cgminimize2.F... +Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... Compiling c_bfgsminimizeABC.F... Compiling c_bybminimize0.F... @@ -37776,7 +37812,6 @@ 658 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling c_bybminimize.F... band_minimizer.F:661:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -37785,7 +37820,10 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_bybminimize.F... Compiling c_bybminimize2.F... +Compiling c_sdminimize.F... +Compiling c_nominimize.F... c_bybminimize2.F:318:20: 283 | > dbl_mb(rho_in(1)),1, @@ -37802,8 +37840,6 @@ 319 | > dcpl_mb(rho_junk(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling c_sdminimize.F... -Compiling c_nominimize.F... band_minimizer.F:652:72: 652 | > 3*nion,dbl_mb(fion(1))) @@ -37899,23 +37935,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/cpsd' Compiling band_sd.F... Compiling band_cpmd.F... -Compiling band_inner_loop_md.F... Compiling band_inner_loop.F... -band_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) +Compiling band_inner_loop_md.F... band_inner_loop_md.F:311:35: 154 | call ycopy(2*nfft3d,0.0d0,0,dbl_mb(xcp(1)),1) @@ -38008,26 +38029,21 @@ 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_inner_loop_md.F:516:17: - - 516 | if (np.gt.1) call Parallel_SumAll(eke) - | ^ -Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] -band_inner_loop_md.F:41:37: +band_inner_loop.F:389:72: - 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq - | ^~ -note: 'np' declared here -band_inner_loop_md.F:535:18: + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) +band_inner_loop.F:389:72: - 535 | if (np.gt.1) call Parallel_SumAll(eke) - | ^ -Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] -band_inner_loop_md.F:41:37: + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) +band_inner_loop.F:389:72: - 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq - | ^~ -note: 'np' declared here + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_sd.F:922:72: 922 | write(luout,1457) E(20),E(20)/n2(ispin) @@ -38048,6 +38064,26 @@ 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall | ^~~~~ note: 'n2' declared here +band_inner_loop_md.F:516:17: + + 516 | if (np.gt.1) call Parallel_SumAll(eke) + | ^ +Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] +band_inner_loop_md.F:41:37: + + 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq + | ^~ +note: 'np' declared here +band_inner_loop_md.F:535:18: + + 535 | if (np.gt.1) call Parallel_SumAll(eke) + | ^ +Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] +band_inner_loop_md.F:41:37: + + 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq + | ^~ +note: 'np' declared here band_cpmd.F:1147:72: 1147 | > smearfermi(2),smearfermi(2)*EV @@ -38084,10 +38120,20 @@ Making all in cell_optimize make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/cell_optimize' -Compiling band_stress_numerical.F... Compiling band_stress_fd.F... +Compiling band_stress_numerical.F... Compiling band_cell_optimize.F... Compiling band_update_unitcell.F... +band_update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +band_update_unitcell.F:15:15: + + 15 | integer r1(2),nion,nionplus3 + | ^~~~~ +note: 'r1' declared here band_cell_optimize.F:42:32: 34 | > mt_int,1,optimize_strategy) @@ -38104,16 +38150,6 @@ 46 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -band_update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -band_update_unitcell.F:15:15: - - 15 | integer r1(2),nion,nionplus3 - | ^~~~~ -note: 'r1' declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/cell_optimize' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libband.lock @@ -38127,9 +38163,9 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/kbpp' Compiling cpsp_formatter_auto.F... Compiling borbs_formatter.F... +Compiling kbpp_band.F... Compiling kbpp_band_orb.F... Compiling setup_kbpp_band.f... -Compiling kbpp_band.F... Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... @@ -38210,9 +38246,6 @@ Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... Compiling integrate_kbpp_band_stress_local.F... -Compiling integrate_kbpp_band_stress_nonlocal.F... -Compiling integrate_kbpp_band_stress_ray.F... -Compiling integrate_kbpp_band_stress_local_new.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -38236,6 +38269,9 @@ 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbpp_band_stress_nonlocal.F... +Compiling integrate_kbpp_band_stress_ray.F... +Compiling integrate_kbpp_band_stress_local_new.F... Compiling integrate_kbpp_band_stress_nonlocal_new.F... Compiling HGH_band_local.F... Compiling HGH_band_nonlocal.F... @@ -38243,6 +38279,7 @@ Compiling Spherical_band.F... Compiling hghpp_band.F... Compiling rkbpp_band.F... +Compiling kbpp_e_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38291,9 +38328,57 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling kbpp_e_band.F... +kbpp_e_band.F:125:48: + + 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:126:49: + + 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:386:23: + + 384 | call iwrite(2,psp_type,1) + | 2 + 385 | call iwrite(2,version,1) + 386 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:389:23: + + 387 | call dwrite(2,unita,9) + | 2 + 388 | call cwrite(2,atom,2) + 389 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:390:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 390 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:405:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 405 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbpp_e_band_nonlocal.F... Compiling integrate_kbpp_e_band_nonlocal_new.F... +Compiling integrate_kbpp_e_band_local.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -38357,55 +38442,8 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_e_band_local.F... +Compiling integrate_kbpp_e_band_local_new.F... +Compiling integrate_kbpp_e_band_ray.F... rkbpp_band.F:854:72: 854 | return @@ -38416,21 +38454,8 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here -Compiling integrate_kbpp_e_band_local_new.F... -Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... Compiling integrate_kbpp_e_band_stress_local.F... -Compiling integrate_kbpp_e_band_stress_local_new.F... -rkbpp_band.F:761:72: - - 761 | f(k)=a*vv*rho(k) - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38454,8 +38479,19 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbpp_e_band_stress_local_new.F... Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... +rkbpp_band.F:761:72: + + 761 | f(k)=a*vv*rho(k) + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/kbpp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/kbpp' @@ -38473,6 +38509,53 @@ Compiling c_wvfnc_adjust.F... Compiling c_v_wvfnc_new.F... Compiling pspw_reformat_c_wvfnc.F... +c_wvfnc_new.F:188:20: + + 187 | call iwrite(6,version,1) + | 2 + 188 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:197:20: + + 187 | call iwrite(6,version,1) + | 2 +...... + 197 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:219:24: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:305:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 305 | call dwrite(6,rz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:307:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 307 | call dwrite(6,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:309:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 309 | call dwrite(6,ry,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) @@ -38535,6 +38618,29 @@ 128 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_v_wvfnc_new.F:56:20: + + 55 | call iwrite(6,version,1) + | 2 + 56 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:64:20: + + 55 | call iwrite(6,version,1) + | 2 +...... + 64 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:74:24: + + 57 | call dwrite(6,unita,9) + | 2 +...... + 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_adjust.F:169:19: 168 | call iread(5,version,1) @@ -38597,6 +38703,13 @@ 310 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_reformat_c_wvfnc.F:53:19: + + 52 | call iread(5,version,1) + | 2 + 53 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:463:19: 168 | call iread(5,version,1) @@ -38629,83 +38742,6 @@ 422 | call iread(2,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:56:20: - - 55 | call iwrite(6,version,1) - | 2 - 56 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:64:20: - - 55 | call iwrite(6,version,1) - | 2 -...... - 64 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:74:24: - - 57 | call dwrite(6,unita,9) - | 2 -...... - 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:188:20: - - 187 | call iwrite(6,version,1) - | 2 - 188 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:197:20: - - 187 | call iwrite(6,version,1) - | 2 -...... - 197 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:219:24: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:305:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 305 | call dwrite(6,rz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:307:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 307 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:309:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 309 | call dwrite(6,ry,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_reformat_c_wvfnc.F:53:19: - - 52 | call iread(5,version,1) - | 2 - 53 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:56:19: 52 | call iread(5,version,1) @@ -38825,9 +38861,24 @@ Compiling cpsp.F... Compiling cpsp_relativistic.F... Compiling cpsp_projector.F... -Compiling c_semicore.F... Compiling cpsp_stress.F... +Compiling c_semicore.F... Compiling c_semicore_force.F... +cpsp_stress.F:587:22: + + 586 | call iread(5,version,1) + | 2 + 587 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsp_stress.F:615:49: + + 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) + | 2 +...... + 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -38860,21 +38911,6 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsp_stress.F:587:22: - - 586 | call iread(5,version,1) - | 2 - 587 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp_stress.F:615:49: - - 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_semicore.F:459:32: 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) @@ -39035,11 +39071,6 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsp_stress.F:249:47: - - 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift - | ^~~~~~~~~~ -Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:570:72: 570 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -39070,6 +39101,11 @@ 383 | integer nfft3d,G(3),npack1,npack | ^~~~ note: 'g[2]' was declared here +cpsp_stress.F:249:47: + + 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift + | ^~~~~~~~~~ +Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:837:72: 837 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -39447,15 +39483,15 @@ Compiling cpsi.F... Compiling c_geodesic.F... Compiling c_geodesic2.F... -Compiling cpsi_lmbda.F... Compiling cpsi_lmbda2.F... -Compiling cpsi_KS.F... +Compiling cpsi_lmbda.F... Compiling BGrsm.F... +Compiling cpsi_KS.F... Compiling cpsi_spin2.F... Compiling c_check.F... -Compiling crho_read.F... Compiling cpsi_read.F... Compiling cpsi_write.F... +Compiling crho_read.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -39466,6 +39502,14 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +BGrsm.F:113:34: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). crho_read.F:87:25: 86 | call iread(5,version,1) @@ -39481,6 +39525,15 @@ 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +BGrsm.F:138:23: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 138 | call ycopy(nsize,A,1,C,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling crho_write.F... cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -39520,21 +39573,6 @@ 272 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:403:22: 101 | call iread(5,version,1) @@ -39599,6 +39637,13 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:108:26: + + 107 | call iwrite(6,version,1) + | 2 + 108 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:117:26: 107 | call iwrite(6,version,1) @@ -39607,14 +39652,6 @@ 117 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 138 | call ycopy(nsize,A,1,C,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_write.F:310:26: 107 | call iwrite(6,version,1) @@ -39623,6 +39660,7 @@ 310 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cpsi_new.F... cpsi_write.F:319:26: 107 | call iwrite(6,version,1) @@ -39679,9 +39717,6 @@ 598 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling crho_write.F... -Compiling cpsi_new.F... -Compiling v_cpsi_new.F... crho_write.F:90:26: 89 | call iwrite(6,version,1) @@ -39689,6 +39724,8 @@ 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_cpsi_new.F... +Compiling v_cpsi_read.F... c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -39721,19 +39758,7 @@ 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling v_cpsi_read.F... Compiling v_cpsi_write.F... -c_geodesic.F:1668:72: - - 1668 | denergy = denergy + denergyB - | ^ -Warning: 'denergy' is used uninitialized [-Wuninitialized] -c_geodesic.F:1594:15: - - 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag - | ^~~~~~~ -note: 'denergy' was declared here -Compiling c_rho_symmetrizer.F... v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -39773,6 +39798,16 @@ 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_geodesic.F:1668:72: + + 1668 | denergy = denergy + denergyB + | ^ +Warning: 'denergy' is used uninitialized [-Wuninitialized] +c_geodesic.F:1594:15: + + 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag + | ^~~~~~~ +note: 'denergy' was declared here v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) @@ -39788,6 +39823,7 @@ 101 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_rho_symmetrizer.F... Compiling cpsi_printeigall.F... cpsi_KS.F:3326:33: @@ -40109,8 +40145,8 @@ Making all in borbs make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/borbs' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/borbs' -Compiling borbs.F... Compiling borb_projector.F... +Compiling borbs.F... borbs.F:447:22: 446 | call iread(5,version,1) @@ -40186,8 +40222,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/dplot' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/dplot' Compiling band_dplot_input.F... -Compiling band_dplot.F... Compiling band_dplot_iteration.F... +Compiling band_dplot.F... band_dplot_input.F:304:42: 82 | value = rtdb_put(rtdb,'band_dplot:count',mt_int,1,count) @@ -40321,15 +40357,15 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band' Making all in ofpw make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw' Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/minimizer' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/minimizer' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw' Compiling ofpw_energy.F... Compiling task_ofpw.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/minimizer' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw' -Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... +Compiling ofpw_minimizer.F... Compiling ofpw_cgminimize.F... ofpw_minimizer.F:503:25: @@ -40387,9 +40423,9 @@ Making all in cpsd make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/cpsd' -Compiling ofpwsd.F... Compiling inner_loop_ofpw.F... Compiling chi_lmbda.f... +Compiling ofpwsd.F... inner_loop_ofpw.F:160:32: 141 | call ycopy(2*npack0,0.0d0,0,dcpl_mb(vl(1)),1) @@ -40445,8 +40481,8 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/chi' Compiling chi_read.F... Compiling chi_write.F... -Compiling chi_expander.F... Compiling chi_new.F... +Compiling chi_expander.F... chi_write.F:86:23: 85 | call iwrite(6,version,1) @@ -40462,13 +40498,6 @@ 89 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_expander.F:60:19: - - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_read.F:73:22: 72 | call iread(5,version,1) @@ -40500,6 +40529,13 @@ 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_expander.F:60:19: + + 59 | call iread(5,version,1) + | 2 + 60 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:63:19: 59 | call iread(5,version,1) @@ -40659,10 +40695,10 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0/fftpack' Compiling dcfftb.F... Compiling scfftb.F... -Compiling dcfftf.F... +Compiling scfftf.F... Compiling dcffti.F... +Compiling dcfftf.F... Compiling scffti.F... -Compiling scfftf.F... Compiling dcftb1.F... Compiling scftb1.F... Compiling dcftf1.F... @@ -40671,10 +40707,29 @@ Compiling scfti1.F... Compiling dpssb.F... Compiling spssb.F... +dcfti1.F:19:72: + + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:19: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^~~~ +note: 'ntry' was declared here Compiling dpssb2.F... -Compiling dpssb3.F... +scfti1.F:14:72: + + 14 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +scfti1.F:12:7: + + 12 | 102 ntry = ntryh(j) + | ^~~~ +note: 'ntry' was declared here Compiling spssb2.F... -Compiling spssb3.F... +Compiling dpssb3.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -40683,6 +40738,7 @@ 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssb3.F... dpssb2.F:26:43: 20 | do 103 i=2,ido,2 @@ -40691,11 +40747,8 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +Compiling dpssb4.F... +Compiling spssb4.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -40728,13 +40781,8 @@ 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -scfti1.F:12:7: - - 12 | 102 ntry = ntryh(j) - | ^~~~ -note: 'ntry' was declared here -Compiling dpssb4.F... -Compiling spssb4.F... +Compiling dpssb5.F... +Compiling spssb5.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -40743,6 +40791,8 @@ 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dpssf.F... +Compiling spssf.F... dpssb4.F:52:41: 34 | do 103 i=2,ido,2 @@ -40783,19 +40833,6 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dcfti1.F:19:72: - - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:19: - - 18 | if (j.le.4) ntry = ntryh(j) - | ^~~~ -note: 'ntry' was declared here -Compiling dpssb5.F... -Compiling spssb5.F... -Compiling dpssf.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -40860,7 +40897,6 @@ 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf.F... Compiling dpssf2.F... Compiling spssf2.F... dpssf2.F:25:41: @@ -40914,6 +40950,7 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf3.F... Compiling dpssf4.F... +Compiling spssf4.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -40962,7 +40999,6 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf4.F... Compiling dpssf5.F... dpssf5.F:76:43: @@ -41041,7 +41077,10 @@ Compiling srftf1.F... Compiling drfti1.F... Compiling srfti1.F... +Compiling sradb2.F... Compiling dradb2.F... +Compiling dradb3.F... +Compiling sradb3.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -41058,29 +41097,25 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb2.F... +dradb3.F:46:44: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) srfti1.F:16:72: 16 | 103 ntry = ntry+2 | ^ Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -Compiling dradb3.F... +Compiling dradb4.F... srfti1.F:14:7: 14 | 102 ntry = ntryh(j) | ^~~~ note: 'ntry' was declared here -Compiling dradb4.F... -Compiling sradb4.F... -Compiling dradb5.F... -dradb3.F:46:44: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb3.F:47:46: 33 | do i = 1, ((ido - 1)/2) @@ -41105,7 +41140,6 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb3.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -41154,6 +41188,10 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb4.F... +Compiling dradb5.F... +Compiling sradb5.F... +Compiling dradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -41218,11 +41256,8 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb5.F... -Compiling dradbg.F... -Compiling dradf2.F... Compiling sradbg.F... -Compiling sradf2.F... +Compiling dradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -41239,6 +41274,7 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradf3.F... +Compiling sradf2.F... Compiling sradf3.F... dradf3.F:32:44: @@ -41321,8 +41357,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf4.F... Compiling dradf5.F... -Compiling dradfg.F... -Compiling sradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -41330,6 +41364,7 @@ 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf5.F... dradf5.F:42:46: 40 | do i = 1, ((ido - 1)/2) @@ -41386,6 +41421,7 @@ 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradfg.F... Compiling sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0/fftpack' @@ -41401,11 +41437,11 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0/pfft' Compiling blktrn.F... Compiling drain.F... +Compiling fillup.F... Compiling mapfil.F... -Compiling xstop.F... Compiling mapchk.F... -Compiling fillup.F... Compiling prlst2.F... +Compiling xstop.F... Compiling pairup.F... Compiling gexit.F... Compiling igdiff.F... @@ -41414,8 +41450,8 @@ Compiling pfft.F... Compiling pfft3d.F... Compiling prfft3.F... -Compiling prfft.F... Compiling prffti.F... +Compiling prfft.F... Compiling chk3d.F... Compiling mfftc1.F... Compiling mfftr1.F... @@ -41474,8 +41510,8 @@ Compiling ana_data.F... Compiling ana_define.F... Compiling ana_diel.F... -Compiling ana_esppt.F... Compiling ana_finish.F... +Compiling ana_esppt.F... Compiling ana_groups.F... Compiling ana_hbond.F... Compiling ana_index.F... @@ -41504,6 +41540,7 @@ Compiling ana_rdf.F... Compiling ana_rdfram.F... Compiling ana_rdref.F... +Compiling ana_rdtop.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -41512,7 +41549,6 @@ 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling ana_rdtop.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -41521,7 +41557,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ana_report.F... -Compiling ana_rmsdev.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -41530,7 +41565,11 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... +Compiling ana_select.F... +Compiling ana_sizref.F... +Compiling ana_tag.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -41541,11 +41580,7 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^~~~ note: 'timf' was declared here -Compiling ana_select.F... -Compiling ana_sizref.F... -Compiling ana_tag.F... Compiling ana_task.F... -Compiling ana_torsion.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -41553,10 +41588,12 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +Compiling ana_torsion.F... Compiling ana_wtfram.F... Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... +Compiling ana_xaver.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -41572,7 +41609,6 @@ 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ana_xaver.F... Compiling ana_covar.F... Compiling analyz.F... ana_groups.F:431:72: @@ -41649,11 +41685,11 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwmd' Compiling nwmd.F... Compiling md_start.F... -Compiling md_input.F... Compiling md_main.F... Compiling prp_init.F... -Compiling prp_main.F... +Compiling md_input.F... Compiling md_finish.F... +Compiling prp_main.F... md_input.F:1849:52: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) @@ -41847,22 +41883,21 @@ Making libraries in cafe make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cafe' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cafe' -Compiling cf_d.F... Compiling cf_fp.F... -Compiling cf_f.F... +Compiling cf_d.F... Compiling cf_finish.F... -Compiling cf_forcep.F... +Compiling cf_f.F... Compiling cf_forces.F... +Compiling cf_forcep.F... Compiling cf_hopping.F... Compiling cf_induce.F... -Compiling cf_list.F... Compiling cf_init.F... -Compiling cf_main.F... +Compiling cf_list.F... Compiling cf_pairs.F... +Compiling cf_main.F... Compiling cf_pbc.F... Compiling cf_rdgeom.F... Compiling cf_shake.F... -Compiling cf_grid.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) @@ -41871,8 +41906,8 @@ 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling cf_grid.F... Compiling cf_rdtop.F... -Compiling cf_uhop.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -41913,6 +41948,7 @@ 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cf_uhop.F... Compiling pme_init.F... Compiling pme_fft.F... Compiling pme_grid.F... @@ -42140,8 +42176,80 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cafe' Making libraries in space make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/space' -Compiling sp_main.F... Compiling sp_init.F... +Compiling sp_main.F... +sp_main.F:3870:15: + + 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) + | 2 +...... + 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:3397:7: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3397:23: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:51: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:69: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:2895:7: + + 2880 | + isga(ndxda+1),msa) + | 2 +...... + 2895 | + xs(ndxda+1,1),msa) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:2187:7: + + 2180 | + iwl(indexw,1),mwm,handle_iw) + | 2 +...... + 2187 | + xw(indexw,1,1),mwm,handle_w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:706:43: + + 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) + | 2 +...... + 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:1986:26: + + 1986 | call ga_igop(msp_23,nfold,1,'+') + | 1 +...... + 3585 | call ga_igop(msp_14,nlst,2*npp,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:4071:54: 4058 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) @@ -42237,78 +42345,6 @@ 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3870:15: - - 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) - | 2 -...... - 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:3397:7: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3397:23: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:51: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:69: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:2895:7: - - 2880 | + isga(ndxda+1),msa) - | 2 -...... - 2895 | + xs(ndxda+1,1),msa) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:2187:7: - - 2180 | + iwl(indexw,1),mwm,handle_iw) - | 2 -...... - 2187 | + xw(indexw,1,1),mwm,handle_w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:706:43: - - 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) - | 2 -...... - 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:1986:26: - - 1986 | call ga_igop(msp_23,nfold,1,'+') - | 1 -...... - 3585 | call ga_igop(msp_14,nlst,2*npp,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_main.F:2610:72: 2610 | lbbl(ibbl,10)=ipl(indx,5) @@ -42340,18 +42376,17 @@ Making libraries in drdy make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/drdy' Compiling atsym.F... +Compiling drdy.F... Compiling drdy_input.F... Compiling Input_for_drdy.F... -Compiling drdy.F... Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... Compiling rgener.F... Compiling ratoms.F... +Compiling rgeom.F... Compiling rstat.F... Compiling rpath.F... -Compiling rgeom.F... Compiling rgsad.F... -Compiling rphwrt.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -42360,26 +42395,25 @@ 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling rphwrt.F... Compiling drdy_sort.F... Compiling react.F... Compiling potset_nwchem.F... Compiling trans.F... -Compiling tranf.F... Compiling drdy_center.F... Compiling rotx.F... Compiling moiten.F... Compiling pot2.F... +Compiling tranf.F... Compiling rotmat.F... Compiling rotg.F... +Compiling rotf.F... Compiling restor.F... Compiling drdy_nwc_get.F... -Compiling rotf.F... Compiling react2.F... Compiling saddle.F... Compiling setpth.F... Compiling diagf.F... -Compiling pmlqsp.F... -Compiling mxlneq.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -42388,6 +42422,10 @@ 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling pmlqsp.F... +Compiling mxlneq.F... +Compiling pmclqa.F... +Compiling path.F... setpth.F:33:10: 33 | if (u0(ilrg,1)*dir .lt. 0.0d00) then @@ -42398,8 +42436,6 @@ 12 | Integer i,ierr,ilrg | ^~~~ note: 'ilrg' was declared here -Compiling pmclqa.F... -Compiling path.F... Compiling path2.F... Compiling pot1.F... Compiling euler.F... @@ -42407,8 +42443,9 @@ Compiling dsdt.F... Compiling rsp.F... Compiling pmcube.F... -Compiling potsp.F... Compiling fdiag.F... +Compiling potsp.F... +Compiling projct.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) @@ -42419,18 +42456,12 @@ 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm | ^~~~~ note: 'slast' was declared here -Compiling projct.F... Compiling pythag.F... Compiling getstr.F... -Compiling io.F... Compiling sumout.F... +Compiling io.F... Compiling wfiles.F... Compiling nwc_gen.F... -rsp.F:311:16: - - 311 | IF (E2(M) .LE. C) GO TO 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -42439,11 +42470,6 @@ 78 | if (.not.rtdb_get(my_rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -rsp.F:308:10: - - 308 | C = B * B - | ^ -note: 'c' was declared here nwc_gen.F:89:24: 83 | call ycopy(n3,x,1,dx,1) ! temporary use of dx @@ -42452,6 +42478,16 @@ 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rsp.F:311:16: + + 311 | IF (E2(M) .LE. C) GO TO 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +rsp.F:308:10: + + 308 | C = B * B + | ^ +note: 'c' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/drdy' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o @@ -42540,14 +42576,14 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/vscf' Making libraries in qmmm make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qmmm' -Compiling qmmm.F... Compiling task_qmmm_gradient.F... +Compiling qmmm.F... Compiling mm_interface.F... Compiling qmmm_link.F... +Compiling qmmm_utils.F... Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... Compiling task_qmmm_energy.F... -Compiling qmmm_utils.F... Compiling qmmm_main.F... Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... @@ -42573,6 +42609,7 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) +Compiling qmmm_cons.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -42594,7 +42631,6 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_cons.F... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -42640,23 +42676,6 @@ Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... -task_qmmm_energy.F:1051:32: - - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 -...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling mm_utils.F... -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) @@ -42689,20 +42708,27 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling qmmm_input.F... +task_qmmm_energy.F:1051:32: + + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 +...... + 1051 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_energy.F:604:54: + + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_qmmm_dynamics.F:152:16: 152 | logical status | ^~~~~~ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_optimize.F:173:32: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 173 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) @@ -42711,22 +42737,17 @@ 230 | + mt_int,nr,int_mb(i_ires))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_optimize.F:687:28: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 687 | + 2,rb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_optimize.F:608:58: +Compiling mm_utils.F... +Compiling qmmm_input.F... +qmmm_output.F:70:43: - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 ...... - 767 | + 1,r)) - | 2 + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling qmmm_pes.F... qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -42748,14 +42769,6 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -qmmm_output.F:70:43: - - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_esp.F:316:19: 316 | if(ofile.and.ga_nodeid().eq.0) then @@ -42766,7 +42779,6 @@ 272 | logical ofile | ^~~~~ note: 'ofile' was declared here -Compiling qmmm_pes.F... qmmm_cons.F:385:72: 385 | log_mb(i_maps+i-1) = flag @@ -42800,6 +42812,14 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +task_qmmm_optimize.F:173:32: + + 166 | > mt_dbl,1,etol)) + | 2 +...... + 173 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -42820,6 +42840,22 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +task_qmmm_optimize.F:687:28: + + 166 | > mt_dbl,1,etol)) + | 2 +...... + 687 | + 2,rb)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_optimize.F:608:58: + + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +...... + 767 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -42940,6 +42976,32 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmmm_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_property.F... +qmmm_pes.F:24:16: + + 24 | logical status + | ^~~~~~ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1671:72: + + 1671 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1524:6: + + 1524 | function task_qmmm_energy_pes(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here +Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.F... qmmm_esp.F:436:19: 436 | if(ofile.and.ga_nodeid().eq.0) then @@ -42950,14 +43012,6 @@ 388 | logical ofile | ^~~~~ note: 'ofile' was declared here -qmmm_pes.F:112:28: - - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_geom.F:709:28: 709 | > 0, @@ -42987,34 +43041,16 @@ 281 | if(.not.rtdb_put(irtdb, energyname, mt_dbl, 1, 0d0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_qmmm_energy.F:1671:72: - - 1671 | if(nregion.eq.0) return - | ^ -Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] qmmm_geom.F:1091:72: 1091 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) -task_qmmm_energy.F:1524:6: - - 1524 | function task_qmmm_energy_pes(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here -Compiling qmmm_property.F... -qmmm_pes.F:24:16: - - 24 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_optimize.F:654:16: 654 | logical status | ^~~~~~ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling task_qmmm_fep.F... -Compiling task_qmmm_abc.F... task_qmmm_optimize.F:422:72: 422 | return @@ -43190,41 +43226,17 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qmd' Compiling qmd_init.F... +Compiling qmd_driver.F... Compiling qmd_main.F... Compiling qmd_input.F... -Compiling qmd_driver.F... Compiling qmd_start.F... -Compiling qmd_nucl_dt2.F... Compiling task_qmd.F... +Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... -Compiling qmd_geom_store.F... Compiling qmd_thermostat.F... +Compiling qmd_geom_store.F... Compiling qmd_kinetic.F... -qmd_driver.F:136:55: - - 133 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 -...... - 136 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmd_main.F:109:52: - - 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) - | 2 - 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) - 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -qmd_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -43235,6 +43247,15 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling qmd_write_trj.F... Compiling qmd_write_rst.F... +qmd_driver.F:136:55: + + 133 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 +...... + 136 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling qmd_ran1.F... qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -43251,9 +43272,24 @@ 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_ran1.F... Compiling qmd_gasdev.F... Compiling qmd_randomize.F... +qmd_init.F:86:55: + + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmd_main.F:109:52: + + 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) + | 2 + 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) + 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... @@ -43261,24 +43297,14 @@ Compiling qmd_sumno.F... Compiling qmd_fix_momentum.F... Compiling qmd_freeze_inactive.F... +Compiling qmd_cavity.F... Compiling qmd_energy.F... Compiling qmd_coup.F... -Compiling qmd_cavity.F... Compiling qmd_move_civecs.F... Compiling qmd_elec_prop.F... Compiling qmd_tdks_enmo.F... Compiling qmd_tddft_enmo.F... Compiling qmd_namd_init.F... -qmd_namd_init.F:72:49: - - 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling qmd_namd_input.F... -Compiling qmd_set_den.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -43295,6 +43321,7 @@ 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmd_namd_input.F... qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -43303,8 +43330,14 @@ 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_coords_vels.F... -Compiling qmd_civecs_read.F... +qmd_namd_init.F:72:49: + + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -43313,6 +43346,9 @@ 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling qmd_set_den.F... +Compiling qmd_coords_vels.F... +Compiling qmd_civecs_read.F... Compiling qmd_property.F... Compiling qmd_ext.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qmd' @@ -43331,12 +43367,12 @@ Compiling et_fmo_util.F... Compiling et_input.F... Compiling et_det.F... -Compiling et_2e.F... Compiling et_movecs_read.F... -Compiling et_vectors_inp.F... +Compiling et_2e.F... Compiling et_fock.F... -Compiling et_omega2_mult.F... +Compiling et_vectors_inp.F... Compiling et_dens_prod.F... +Compiling et_omega2_mult.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -43345,14 +43381,6 @@ 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -et_calc.F:632:53: - - 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then - | 2 -...... - 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). et_movecs_read.F:106:43: 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -43361,6 +43389,14 @@ 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +et_calc.F:632:53: + + 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then + | 2 +...... + 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/etrans' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libetrans.lock ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o @@ -43378,16 +43414,8 @@ Compiling tce_energy_fragment.F... Making all in include make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce' -(standard_in) 1: syntax error make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/include' -tce_input.F:149:54: - - 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 1 -...... - 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +(standard_in) 1: syntax error tce_energy_fragment.F:70:56: 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) @@ -43396,6 +43424,14 @@ 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tce_input.F:149:54: + + 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) + | 1 +...... + 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tce_init.F:142:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -43598,17 +43634,15 @@ 48 | logical rohf | ^~~~ note: 'rohf' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/include' -Compiling tce_ao1e.F... Compiling tce_tile.F... +Compiling tce_ao1e.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/include' Compiling tce_mo1e.F... Compiling tce_ao2e.F... Compiling tce_filename.F... Compiling createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... -Compiling dratoga.F... -Compiling gatodra.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -43617,7 +43651,8 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling gatoeaf.F... +Compiling dratoga.F... +Compiling gatodra.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -43628,23 +43663,20 @@ 22 | integer i,j | ^ note: 'j' was declared here +Compiling gatoeaf.F... Compiling get_block.F... Compiling put_block.F... Compiling add_block.F... Compiling tce_tidy.F... Compiling sf_test.F... Compiling hbar.F... -Compiling tce_mo2e.F... get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_mo2e.F... +Compiling tce_mo1e_offset.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -43655,10 +43687,14 @@ 21 | integer i,j | ^ note: 'j' was declared here -Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... Compiling tce_guess_t1.F... +add_block.F:29:17: + + 29 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... @@ -43674,17 +43710,11 @@ Compiling copyfile.F... Compiling ddotfile.F... Compiling daxfile.F... -Compiling daxpyfile.F... -Compiling dscalfile.F... -Compiling tce_aod1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/include' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/include' Making all in diis make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' -Compiling tce_nud1.F... -Compiling tce_mod1.F... -Compiling tce_mod1_offset.F... -Compiling sym_abelian_axis.F... +Compiling daxpyfile.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -43695,9 +43725,14 @@ 68 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here +Compiling dscalfile.F... +Compiling tce_aod1.F... +Compiling tce_nud1.F... +Compiling tce_mod1.F... +Compiling tce_mod1_offset.F... +Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... -Compiling tce_eom_init.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -43706,12 +43741,13 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_eom_init.F... Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... -Compiling tce_t2_offset.F... Compiling tce_t3_offset.F... +Compiling tce_t2_offset.F... Compiling tce_t4_offset.F... Compiling tce_x1_offset.F... Compiling tce_x2_offset.F... @@ -43722,15 +43758,18 @@ Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... Compiling put_hash_block.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... -Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... +Compiling tce_t3a_offset.F... +Compiling tce_ao2e_cholesky.F... +Compiling tce_ao2e_cholesky_2d.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43739,20 +43778,19 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' -Compiling tce_ao2e_cholesky.F... -Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... -Compiling get_block_ind.F... Compiling e2_offset_2_offset.F... +Compiling get_block_ind.F... Compiling get_block_ind_sf.F... Compiling tce_hash_ind.F... -Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... +Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_trans.F... Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... +Compiling tce_mo2e_zones_4a_disk_2s_new.F... +Compiling tce_restart.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -43813,8 +43851,7 @@ 59 | integer key_ix,nkey,first_h,second_h | ^~~~~~~~ note: 'second_h' was declared here -Compiling tce_mo2e_zones_4a_disk_2s_new.F... -Compiling tce_restart.F... +Compiling tce_restart_triples.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -43865,6 +43902,68 @@ 21 | INTEGER size_last | ^~~~~~~~~ note: 'size_last' was declared here +tce_mo2e_offset_intorb.F:597:72: + + 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a + | ^ +Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:23: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g1a' was declared here +tce_mo2e_offset_intorb.F:598:72: + + 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop + | ^ +Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:27: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g2a' was declared here +tce_mo2e_offset_intorb.F:595:72: + + 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop + | ^ +Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:15: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g3a' was declared here +tce_mo2e_offset_intorb.F:596:72: + + 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a + | ^ +Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:19: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g4a' was declared here +tce_mo2e_offset_intorb.F:594:72: + + 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last + | ^ +Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:471:15: + + 471 | INTEGER size_last + | ^~~~~~~~~ +note: 'size_last' was declared here +tce_mo2e_zones_4a_disk_ga_chop.F:580:72: + + 580 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop.F:84:30: + + 84 | integer imaxp12,istart,ibuba,sumx + | ^~~~~ +note: 'ibuba' was declared here +Compiling tce_restart_quadruples.F... +Compiling tce_diis.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -43925,57 +44024,6 @@ 45 | integer key_ix,nkey,first_h,second_h | ^~~~~~~~ note: 'second_h' was declared here -Compiling tce_restart_triples.F... -tce_mo2e_offset_intorb.F:597:72: - - 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a - | ^ -Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:23: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g1a' was declared here -tce_mo2e_offset_intorb.F:598:72: - - 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop - | ^ -Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:27: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g2a' was declared here -tce_mo2e_offset_intorb.F:595:72: - - 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop - | ^ -Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:15: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g3a' was declared here -tce_mo2e_offset_intorb.F:596:72: - - 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a - | ^ -Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:19: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g4a' was declared here -tce_mo2e_offset_intorb.F:594:72: - - 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last - | ^ -Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:471:15: - - 471 | INTEGER size_last - | ^~~~~~~~~ -note: 'size_last' was declared here tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -43986,41 +44034,45 @@ 78 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... -Compiling tce_diis.F... Compiling tce_dens_hp_offset.F... -tce_mo2e_zones_4a_disk_ga_chop.F:580:72: - - 580 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:30: - - 84 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... Compiling tce_dens_pp_offset.F... +Compiling tce_jacobi_t2.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... +Compiling tce_jacobi_t3.F... Compiling get_mo_rdm_hp.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... +Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_l1.F... Compiling get_mo_rdm_ph.F... -Compiling tce_diis_tidy.F... -Compiling tce_jacobi_t1.F... Compiling get_mo_rdm_pp.F... +Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l3.F... Compiling ao_rdm_write.F... Compiling tce_prop_start.F... -Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... Compiling tce_property.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... Compiling tce_diagnose_t1.F... +Compiling tce_jacobi_y2.F... Compiling tce_fourindex_driver.F... -Compiling tce_multipole_create.F... +Compiling tce_jacobi_y3.F... Compiling tce_fock_create.F... -Compiling tce_jacobi_t3.F... +Compiling tce_multipole_create.F... +Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_x3a.F... Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... +Compiling t2_2_y2.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44029,43 +44081,29 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_jacobi_t4.F... Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... -Compiling tce_jacobi_l1.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... Compiling tce_create_t3.F... -Compiling tce_jacobi_l4.F... Compiling tce_create_t4.F... -Compiling tce_jacobi_x1.F... Compiling tce_create_x1.F... Compiling tce_create_x2.F... Compiling tce_create_x3.F... Compiling tce_create_x4.F... -Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... Compiling tce_create_y1.F... Compiling tce_create_y2.F... -Compiling tce_jacobi_x4.F... Compiling tce_create_y3.F... Compiling tce_create_y4.F... -Compiling tce_jacobi_y1.F... Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... Compiling tce_clone_x3.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... Compiling tce_clone_x4.F... -Compiling tce_jacobi_y4.F... -Compiling tce_clone_y2.F... Compiling tce_clone_y1.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' +Compiling tce_clone_y2.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' Compiling tce_clone_y3.F... -Compiling t2_2_y2.F... Compiling tce_clone_y4.F... Compiling tce_t1_offset_new.F... Compiling tce_t2_offset_new.F... @@ -44085,9 +44123,7 @@ Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' Compiling tce_ccsdt_lambda_driver.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' Compiling tce_ccsdtq_lambda_driver.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... @@ -44098,13 +44134,23 @@ Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... -Compiling tce_ao2e_new.F... Compiling tce_mo2e_new.F... +Compiling tce_ao2e_new.F... Compiling tce_tile_new.F... Compiling tce_init_new.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... +tce_tile_new.F:112:50: + + 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_ao2e_disk.F... +Compiling tce_mo2e_disk.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -44145,18 +44191,7 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_ao2e_disk.F... -Compiling tce_mo2e_disk.F... -tce_tile_new.F:112:50: - - 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_incore_2eorb.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -44167,6 +44202,7 @@ 387 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here +Compiling tce_mo2e_incore_2eorb.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -44177,15 +44213,11 @@ 42 | logical rohf | ^~~~ note: 'rohf' was declared here -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o ar: creating /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -Compiling tce_mo2e_2emet3.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' Making all in diis2 @@ -44200,17 +44232,12 @@ 686 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here -tce_mo2e_2emet3.F:572:72: - - 572 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3.F:76:30: - - 76 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling tce_mo2e_2emet3.F... Compiling tce_mo2e_2emet3_n5.F... +Compiling tce_mo2e_2emet4.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -44231,7 +44258,6 @@ 96 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet4.F... tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -44252,7 +44278,6 @@ 96 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet4_n5.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -44263,6 +44288,27 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +Compiling tce_mo2e_2emet4_n5.F... +tce_mo2e_2emet3.F:572:72: + + 572 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet3.F:76:30: + + 76 | integer imaxp12,istart,ibuba,sumx + | ^~~~~ +note: 'ibuba' was declared here +tce_mo2e_2emet4.F:578:72: + + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4.F:82:30: + + 82 | integer imaxp12,istart,ibuba,sumx + | ^~~~~ +note: 'ibuba' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis2' tce_mo2e_hybrid_2eorb_split.F:262:11: @@ -44284,16 +44330,6 @@ 97 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here -tce_mo2e_2emet4.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:30: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -44306,22 +44342,16 @@ note: 'ibuba' was declared here Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... -Compiling tce_diis2.F... Compiling cc2_energy.F... +Compiling ccsd_lambda.F... +Compiling tce_diis2.F... +Compiling ccsd_lr_alpha.F... Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... Compiling tce_jacobi_tr3.F... -Compiling tce_jacobi_tr4.F... -Compiling tce_jacobi_lr1.F... -Compiling ccsd_lambda.F... -Compiling ccsd_lr_alpha.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... Compiling ccsd_qr_beta.F... -Compiling tce_jacobi_lr4.F... Compiling tce_dgeev.F... -Compiling tce_schmidt.F... -Compiling tensor_read_write.F... +Compiling tce_jacobi_tr4.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -44332,8 +44362,10 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^~~~~~ note: 'maxwrk' was declared here +Compiling tce_schmidt.F... +Compiling tensor_read_write.F... +Compiling tce_jacobi_lr1.F... Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -44350,7 +44382,11 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_jacobi_lr2.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_jacobi_lr3.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_jacobi_lr4.F... Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... @@ -44358,15 +44394,15 @@ Compiling tce_mo2e_zones_4a_disk_ga_N5.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis2' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis2' +Compiling ma_transpose.F... new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -44377,34 +44413,26 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - 753 | key_end(i)=ibuba + 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:30: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:30: 91 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: +tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - 738 | key_end(i)=ibuba + 753 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:30: +tce_mo2e_zones_4a_disk_ga_chop_act.F:91:30: 91 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis2' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis2' -Making all in gradients -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/gradients' tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -44415,15 +44443,26 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o +echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis2' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis2' +Making all in gradients +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/gradients' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/gradients' Compiling tce_gradient.F... Compiling ccsd_energy.F... Compiling ccsd_left.F... Compiling ccsd_gradient.F... Compiling ccsd_1pdm_hh_mo.F... -Compiling ccsd_1pdm_hp_mo.F... Compiling ccsd_1pdm_pp_mo.F... Compiling ccsd_1pdm_ph_mo.F... +Compiling ccsd_1pdm_hp_mo.F... +Compiling ccsd_2pdm_hhhp_mo.F... +Compiling ccsd_2pdm_hhhh_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44440,18 +44479,15 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_2pdm_hhhh_mo.F... -Compiling ccsd_2pdm_hhhp_mo.F... -Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphh_mo.F... Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... -Compiling ccsd_2pdm_pphp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce' +Compiling ccsd_2pdm_pphp_mo.F... Compiling ccsd_2pdm_pppp_mo.F... Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce' Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.F... Compiling zvec_x_a_c_b.F... @@ -44466,8 +44502,8 @@ Compiling zvec_x_b_b_b.F... Compiling zvec_x_b_c.F... Compiling zvec_x_b_d_a.F... -Compiling zvec_x_b_e_a.F... Compiling zvec_x_b_d_b.F... +Compiling zvec_x_b_e_a.F... Compiling zvec_x_b_e_b.F... Compiling zvec_x_b_f.F... Compiling zvec_x_c_a.F... @@ -44480,8 +44516,8 @@ Compiling wdm_hh_mo_b_b_b.F... Compiling wdm_hh_mo_c_a.F... Compiling wdm_hh_mo_c_b_a.F... -Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_a.F... +Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_b.F... Compiling wdm_hh_mo_c_d.F... Compiling wdm_hh_mo_c_e_a.F... @@ -44593,15 +44629,15 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd' Compiling ccsd_e.F... -Compiling ccsd_t1.F... Compiling ccsd_t2.F... +Compiling ccsd_t1.F... Compiling cc2_t1.F... Compiling cc2_t2.F... -Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... +Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_ph.F... -Compiling ccsd_1prdm_hp.F... Compiling ccsd_1prdm_pp.F... +Compiling ccsd_1prdm_hp.F... Compiling icsd_t1.F... Compiling icsd_t2.F... Compiling ccsd_kernels.F... @@ -44622,8 +44658,8 @@ Compiling ccsd_lambda1_1.F... Compiling ccsd_lambda1_2.F... Compiling ccsd_lambda2.F... -Compiling ccsd_lambda1_mod.F... Compiling ccsd_density1.F... +Compiling ccsd_lambda1_mod.F... ccsd_lambda1_mod.F:5436:72: 5436 | &+nvab) * (h6b_2 - 1))))) @@ -44641,13 +44677,13 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsd' Compiling eomccsd_x1.F... -Compiling eomccsd_x2.F... Compiling eomccsd_y1.F... -Compiling eomccsd_y2.F... +Compiling eomccsd_x2.F... Compiling eomccsd_density1.F... +Compiling eomccsd_y2.F... Compiling eomccsd_denominator.F... -Compiling cc2_x2.F... Compiling cc2_x1.F... +Compiling cc2_x2.F... Compiling eomccsd_1prdm.F... Compiling eomccsd_1prdm_hh.F... Compiling eomccsd_1prdm_hp.F... @@ -44693,15 +44729,15 @@ Compiling ccsd_t.F... Compiling ccsd_t_doubles.F... Compiling ccsd_t_singles.F... -Compiling ccsd_t_doubles_l.F... Compiling lambda_ccsd_t.F... -Compiling ccsd2_t.F... -Compiling ccsd_t_singles_l.F... Compiling lambda_ccsd_t_left.F... +Compiling ccsd_t_doubles_l.F... +Compiling ccsd_t_singles_l.F... +Compiling ccsd2_t.F... +Compiling ccsd2_t_left.F... Compiling ccsd2_q.F... Compiling ccsd2_q_left.F... Compiling ccsd2_q_right.F... -Compiling ccsd2_t_left.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44771,6 +44807,7 @@ Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... +Compiling ccsd_t_restart.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -44791,7 +44828,6 @@ 222 | integer k_denom,l_denom | ^~~~~~~ note: 'k_denom' declared here -Compiling ccsd_t_restart.F... ccsd_t_restart.F:82:21: 59 | 1 ccsd_t_restart_begin)) then @@ -44833,15 +44869,15 @@ Compiling c1_c1.F... Compiling c2_c2.F... Compiling cr_eomccsd_t.F... +Compiling cr_eomccsd_t_gr.F... Compiling t2t12.F... Compiling nr0.F... -Compiling cr_eomccsd_t_gr.F... +Compiling c2excit2.F... Compiling c1excit2.F... Compiling q3rexpt2.F... -Compiling c2excit2.F... Compiling cr_s_m3.F... -Compiling cr_eomccsd_t_n2.F... Compiling cr_eomccsd_t_n2_1.F... +Compiling cr_eomccsd_t_n2.F... Compiling cr_eomccsd_t_n2_1_1.F... cr_eomccsd_t_gr.F:143:72: @@ -44887,8 +44923,8 @@ Compiling cr_eomccsd_t_n2_1_1_1.F... Compiling offset_cr_eomccsd_t_n2_1_1_1.F... Compiling cr_eomccsd_t_n2_1_1_2.F... -Compiling cr_eomccsd_t_n2_1_1_2_1.F... Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... +Compiling cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_1_2_2.F... Compiling cr_eomccsd_t_n2_1_1_3.F... Compiling cr_eomccsd_t_n2_1_2.F... @@ -44909,8 +44945,8 @@ Compiling cr_eomccsd_t_n2_1_6_1.F... Compiling offset_cr_eomccsd_t_n2_1_6_1.F... Compiling cr_eomccsd_t_n2_1_7.F... -Compiling cr_eomccsd_t_n2_1_7_1.F... Compiling offset_cr_eomccsd_t_n2_1_7_1.F... +Compiling cr_eomccsd_t_n2_1_7_1.F... Compiling cr_eomccsd_t_n2_1_7_2.F... Compiling cr_eomccsd_t_n2_1_8.F... Compiling cr_eomccsd_t_n2_1_8_1.F... @@ -44972,12 +45008,12 @@ Compiling cr_eomccsd_t_n2_5_3_1.F... Compiling offset_cr_eomccsd_t_n2_5_3_1.F... Compiling cr_eomccsd_t_n2_5_3_2.F... -Compiling cr_eomccsd_t_n2_5_4.F... Compiling cr_eomccsd_t_n2_5_4_1.F... +Compiling cr_eomccsd_t_n2_5_4.F... Compiling offset_cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4_2.F... -Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5.F... +Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_5_6.F... @@ -45111,8 +45147,8 @@ Making all in emb make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/emb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/emb' -Compiling c1v.F... Compiling c2vt1_s.F... +Compiling c1v.F... Compiling emb1.F... Compiling emb2.F... emb1.F:288:72: @@ -45273,8 +45309,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/lccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/lccsd' Compiling lccsd_e.F... -Compiling lccsd_t1.F... Compiling lccsd_t2.F... +Compiling lccsd_t1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/lccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/lccsd' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock @@ -45286,8 +45322,8 @@ Making all in qcisd make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/qcisd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/qcisd' -Compiling qcisd_t1.F... Compiling qcisd_e.F... +Compiling qcisd_t1.F... Compiling qcisd_t2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/qcisd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/qcisd' @@ -45302,12 +45338,12 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cc3' Compiling cc3_t3.F... Compiling ccsdt1b_t3.F... -Compiling ccsdt2_t3.F... Compiling ccsdt3_t3.F... +Compiling ccsdt2_t3.F... Compiling eomccsdt1_x3.F... Compiling eomccsdt3_x3.F... -Compiling eomcc3_x3.F... Compiling cc3_lambda3.F... +Compiling eomcc3_x3.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cc3' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cc3' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock @@ -45332,13 +45368,13 @@ Making all in mbpt2 make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt2' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt2' -Compiling mbpt2_t1.F... Compiling mbpt2_e.F... +Compiling mbpt2_t1.F... Compiling mbpt2_t2.F... Compiling mbpt2_t2_b.F... Compiling mbpt2_t3.F... -Compiling mbpt2_t2_sd.F... Compiling mbpt2_t1_sd.F... +Compiling mbpt2_t2_sd.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt2' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt2' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock @@ -45378,8 +45414,8 @@ Making all in cis make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cis' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cis' -Compiling cis_x1.F... Compiling cis.F... +Compiling cis_x1.F... Compiling cis_xdiagon.F... Compiling cis_xtidy.F... Compiling cis_xguess.F... @@ -45395,8 +45431,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisd' Compiling cisd_e.F... -Compiling cisd_c1.F... Compiling cisd_c2.F... +Compiling cisd_c1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisd' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock @@ -45409,9 +45445,9 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisdt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisdt' Compiling cisdt_c1.F... -Compiling cisdt_c2.F... Compiling cisdt_e.F... Compiling cisdt_c3.F... +Compiling cisdt_c2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisdt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisdt' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock @@ -45423,8 +45459,8 @@ Making all in cisdtq make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisdtq' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisdtq' -Compiling cisdtq_e.F... Compiling cisdtq_c1.F... +Compiling cisdtq_e.F... Compiling cisdtq_c2.F... Compiling cisdtq_c3.F... Compiling cisdtq_c4.F... @@ -45454,8 +45490,8 @@ Making all in eomccsd_act make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsd_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsd_act' -Compiling eomccsd_x2a.F... Compiling eomccsd_x1a.F... +Compiling eomccsd_x2a.F... Compiling q2na_hc1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsd_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsd_act' @@ -45468,14 +45504,19 @@ Making all in cr_eomccsd_t_act make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cr_eomccsd_t_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cr_eomccsd_t_act' -Compiling cr_ccsd_t_E_act.F... -Compiling q3rexpt2_act.F... Compiling cr_eomccsd_t_act.F... +Compiling q3rexpt2_act.F... +Compiling cr_ccsd_t_E_act.F... Compiling cr_ccsd_t_N_act.F... -Compiling creomccsd_t_n2_act_mem.F... Compiling cr_eomccsd_tasim.F... +Compiling creomccsd_t_n2_act_mem.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... +cr_eomccsd_t_act.F:253:72: + + 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_tasim.F:261:72: 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -45496,11 +45537,6 @@ 86 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here -cr_eomccsd_t_act.F:253:72: - - 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_t_act.F:84:15: 84 | integer k_right,l_right @@ -45533,8 +45569,8 @@ Compiling new_sort2.F... Compiling new_sort4.F... Compiling new_sort6.F... -Compiling tce_sort8.F... Compiling tce_sortacc8.F... +Compiling tce_sort8.F... Compiling tce_sort1.f... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/sort' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/sort' @@ -45572,9 +45608,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ucc4' Compiling ucc4_e_new.F... Compiling ucc4_t1_new.F... +Compiling ucc4_t3.F... Compiling ucc4_t2.F... Compiling ucc4_t2_t2_v_t.F... -Compiling ucc4_t3.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ucc4' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ucc4' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock @@ -45587,14 +45623,14 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eaccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eaccsd' Compiling eaccsd_x1.F... -Compiling eaccsd_x2.F... -Compiling tce_print_eax1.F... Compiling tce_print_eax2.F... Compiling tce_eax1_offset.F... +Compiling eaccsd_x2.F... +Compiling tce_print_eax1.F... Compiling tce_eax2_offset.F... -Compiling tce_eom_eaxguess.F... Compiling tce_jacobi_eax1.F... Compiling tce_jacobi_eax2.F... +Compiling tce_eom_eaxguess.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eaccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eaccsd' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock @@ -45607,14 +45643,14 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ipccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ipccsd' Compiling ipccsd_x1.F... -Compiling ipccsd_x2.F... Compiling tce_print_ipx1.F... +Compiling ipccsd_x2.F... Compiling tce_print_ipx2.F... +Compiling tce_ipx1_offset.F... Compiling tce_ipx2_offset.F... Compiling tce_eom_ipxguess.F... -Compiling tce_jacobi_ipx2.F... Compiling tce_jacobi_ipx1.F... -Compiling tce_ipx1_offset.F... +Compiling tce_jacobi_ipx2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ipccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ipccsd' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock @@ -45629,9 +45665,9 @@ Compiling ccsdt_e.F... Compiling ccsdt_t1.F... Compiling ccsdt_t2.F... +Compiling ccsdt_t3.F... Compiling ccsdt_t1a.F... Compiling ccsdt_t2a.F... -Compiling ccsdt_t3.F... Compiling ccsdt_t3a.F... Compiling ccsdt_t3_1.F... Compiling ccsdt_t3_1_1.F... @@ -45771,10 +45807,10 @@ Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_2.F... Compiling ccsdt_t3a_4_3.F... -Compiling ccsdt_t3a_5.F... Compiling ccsdt_t3a_5_1.F... Compiling OFFSET_ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5_2.F... +Compiling ccsdt_t3a_5.F... Compiling ccsdt_t3a_5_2_1.F... Compiling OFFSET_ccsdt_t3a_5_2_1.F... Compiling ccsdt_t3a_5_2_2.F... @@ -45787,8 +45823,8 @@ Compiling ccsdt_t3a_7.F... Compiling ccsdt_t3a_8.F... Compiling ccsdt_t3a_8_1.F... -Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling ccsdt_t3a_8_1_1.F... +Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling OFFSET_ccsdt_t3a_8_1_1.F... Compiling ccsdt_t3a_8_1_2.F... Compiling ccsdt_t3a_8_1_2_1.F... @@ -45818,8 +45854,8 @@ Compiling acolo_1p_2h.F... Compiling acolo_2h.F... Compiling acolo_1h.F... -Compiling acolo_1p_1h.F... Compiling acolo_2p_1h.F... +Compiling acolo_1p_1h.F... Compiling acolo_1p.F... Compiling acolo_1a_2h.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsdt' @@ -45835,16 +45871,16 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsdt_lambda' Compiling ccsdt_lambda3.F... Compiling ccsdt_density1.F... +Compiling ccsdt_lambda1.F... Compiling ccsdt_lambda1_1.F... Compiling ccsdt_lambda1_2.F... Compiling ccsdt_lambda1_2_1.F... -Compiling ccsdt_lambda1.F... Compiling OFFSET_ccsdt_lambda1_2_1.F... Compiling ccsdt_lambda1_2_2.F... Compiling ccsdt_lambda1_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_2_1.F... -Compiling ccsdt_lambda1_2_2_2.F... Compiling ccsdt_lambda1_2_3.F... +Compiling ccsdt_lambda1_2_2_2.F... Compiling ccsdt_lambda1_2_4.F... Compiling ccsdt_lambda1_3.F... Compiling ccsdt_lambda1_3_1.F... @@ -45919,8 +45955,8 @@ Compiling ccsdt_lambda1_8_2_2.F... Compiling ccsdt_lambda1_8_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_2_1.F... -Compiling ccsdt_lambda1_8_2_2_2.F... Compiling ccsdt_lambda1_8_2_2_2_1.F... +Compiling ccsdt_lambda1_8_2_2_2.F... Compiling OFFSET_ccsdt_lambda1_8_2_2_2_1.F... Compiling ccsdt_lambda1_8_2_2_2_2.F... Compiling ccsdt_lambda1_8_2_2_3.F... @@ -45967,17 +46003,17 @@ Compiling OFFSET_ccsdt_lambda1_8_9_1.F... Compiling ccsdt_lambda1_8_9_2.F... Compiling ccsdt_lambda1_8_10.F... -Compiling ccsdt_lambda1_8_10_1.F... Compiling OFFSET_ccsdt_lambda1_8_10_1.F... +Compiling ccsdt_lambda1_8_10_1.F... Compiling ccsdt_lambda1_8_10_2.F... -Compiling ccsdt_lambda1_8_12.F... Compiling ccsdt_lambda1_8_11.F... +Compiling ccsdt_lambda1_8_12.F... Compiling ccsdt_lambda1_8_12_1.F... Compiling OFFSET_ccsdt_lambda1_8_12_1.F... Compiling ccsdt_lambda1_8_12_2.F... Compiling ccsdt_lambda1_8_12_3.F... -Compiling ccsdt_lambda1_8_13.F... Compiling ccsdt_lambda1_8_13_1.F... +Compiling ccsdt_lambda1_8_13.F... Compiling OFFSET_ccsdt_lambda1_8_13_1.F... Compiling ccsdt_lambda1_8_13_2.F... Compiling ccsdt_lambda1_8_13_3.F... @@ -45988,10 +46024,10 @@ Compiling ccsdt_lambda1_9.F... Compiling ccsdt_lambda1_9_1.F... Compiling OFFSET_ccsdt_lambda1_9_1.F... -Compiling ccsdt_lambda1_9_2.F... Compiling ccsdt_lambda1_9_3.F... -Compiling ccsdt_lambda1_9_4_1.F... +Compiling ccsdt_lambda1_9_2.F... Compiling ccsdt_lambda1_9_4.F... +Compiling ccsdt_lambda1_9_4_1.F... Compiling OFFSET_ccsdt_lambda1_9_4_1.F... Compiling ccsdt_lambda1_9_4_2.F... Compiling ccsdt_lambda1_9_4_3.F... @@ -46009,8 +46045,8 @@ Compiling ccsdt_lambda1_10_1.F... Compiling OFFSET_ccsdt_lambda1_10_1.F... Compiling ccsdt_lambda1_10_2.F... -Compiling ccsdt_lambda1_10_3.F... Compiling ccsdt_lambda1_11.F... +Compiling ccsdt_lambda1_10_3.F... Compiling ccsdt_lambda1_11_1.F... Compiling OFFSET_ccsdt_lambda1_11_1.F... Compiling ccsdt_lambda1_11_2.F... @@ -46107,20 +46143,20 @@ Compiling ccsdt_lambda1_18_5.F... Compiling ccsdt_lambda1_18_5_1.F... Compiling OFFSET_ccsdt_lambda1_18_5_1.F... -Compiling ccsdt_lambda1_18_6.F... Compiling ccsdt_lambda1_18_6_1.F... +Compiling ccsdt_lambda1_18_6.F... Compiling OFFSET_ccsdt_lambda1_18_6_1.F... Compiling ccsdt_lambda1_18_6_1_1.F... Compiling OFFSET_ccsdt_lambda1_18_6_1_1.F... Compiling ccsdt_lambda1_19.F... Compiling ccsdt_lambda1_19_1.F... -Compiling OFFSET_ccsdt_lambda1_19_1.F... Compiling ccsdt_lambda1_20.F... +Compiling OFFSET_ccsdt_lambda1_19_1.F... Compiling ccsdt_lambda1_20_1.F... Compiling OFFSET_ccsdt_lambda1_20_1.F... Compiling ccsdt_lambda1_20_1_1.F... -Compiling OFFSET_ccsdt_lambda1_20_1_1.F... Compiling ccsdt_lambda1_21.F... +Compiling OFFSET_ccsdt_lambda1_20_1_1.F... Compiling ccsdt_lambda1_21_1.F... Compiling OFFSET_ccsdt_lambda1_21_1.F... Compiling ccsdt_lambda1_21_1_1.F... @@ -46147,8 +46183,8 @@ Compiling ccsdt_lambda2_5.F... Compiling ccsdt_lambda2_5_1.F... Compiling OFFSET_ccsdt_lambda2_5_1.F... -Compiling ccsdt_lambda2_5_2.F... Compiling ccsdt_lambda2_5_2_1.F... +Compiling ccsdt_lambda2_5_2.F... Compiling OFFSET_ccsdt_lambda2_5_2_1.F... Compiling ccsdt_lambda2_5_2_2.F... Compiling ccsdt_lambda2_5_3.F... @@ -46167,8 +46203,8 @@ Compiling ccsdt_lambda2_7_2.F... Compiling ccsdt_lambda2_7_2_1.F... Compiling OFFSET_ccsdt_lambda2_7_2_1.F... -Compiling ccsdt_lambda2_7_2_2.F... Compiling ccsdt_lambda2_7_3.F... +Compiling ccsdt_lambda2_7_2_2.F... Compiling ccsdt_lambda2_8.F... Compiling ccsdt_lambda2_8_1.F... Compiling OFFSET_ccsdt_lambda2_8_1.F... @@ -46201,8 +46237,8 @@ Compiling ccsdt_lambda2_10_7.F... Compiling ccsdt_lambda2_10_8.F... Compiling ccsdt_lambda2_11.F... -Compiling OFFSET_ccsdt_lambda2_11_1.F... Compiling ccsdt_lambda2_11_1.F... +Compiling OFFSET_ccsdt_lambda2_11_1.F... Compiling ccsdt_lambda2_11_2.F... Compiling ccsdt_lambda2_11_2_1.F... Compiling OFFSET_ccsdt_lambda2_11_2_1.F... @@ -46237,8 +46273,8 @@ Compiling ccsdt_lambda2_12_5.F... Compiling ccsdt_lambda2_12_6.F... Compiling ccsdt_lambda2_12_6_1.F... -Compiling ccsdt_lambda2_12_7.F... Compiling OFFSET_ccsdt_lambda2_12_6_1.F... +Compiling ccsdt_lambda2_12_7.F... Compiling ccsdt_lambda2_12_7_1.F... Compiling OFFSET_ccsdt_lambda2_12_7_1.F... Compiling ccsdt_lambda2_13.F... @@ -46383,8 +46419,8 @@ Compiling eomccsdt_density1_5_3_4_3.F... Compiling eomccsdt_density1_5_3_4.F... Compiling eomccsdt_density1_5_3_5_1.F... -Compiling eomccsdt_density1_5_3_5_2.F... Compiling eomccsdt_density1_5_3_5.F... +Compiling eomccsdt_density1_5_3_5_2.F... Compiling eomccsdt_density1_5_3_6_1.F... Compiling eomccsdt_density1_5_3_6.F... Compiling eomccsdt_density1_5_3.F... @@ -46406,8 +46442,8 @@ Compiling eomccsdt_density1_5_8_3.F... Compiling eomccsdt_density1_5_8.F... Compiling eomccsdt_density1_5_9_1.F... -Compiling eomccsdt_density1_5_9_2.F... Compiling eomccsdt_density1_5_9.F... +Compiling eomccsdt_density1_5_9_2.F... Compiling eomccsdt_density1_5.F... Compiling eomccsdt_density1_6_1.F... Compiling eomccsdt_density1_6_2.F... @@ -46482,8 +46518,8 @@ Compiling alpha_1_1_2.F... Compiling alpha_1_1_3_1.F... Compiling alpha_1_1_3_2.F... -Compiling alpha_1_1_3.F... Compiling alpha_1_1_4_1.F... +Compiling alpha_1_1_3.F... Compiling alpha_1_1_4_2.F... Compiling alpha_1_1_4.F... Compiling alpha_1_1_5_1.F... @@ -46500,16 +46536,16 @@ Compiling alpha_1_4.F... Compiling alpha_1.F... Compiling alpha_2_1_1.F... -Compiling alpha_2_2_1_1.F... Compiling alpha_2_1.F... +Compiling alpha_2_2_1_1.F... Compiling alpha_2_2_1_2.F... Compiling alpha_2_2_1.F... Compiling alpha_2_2_2_1.F... Compiling alpha_2_2_2_2.F... Compiling alpha_2_2_2.F... Compiling alpha_2_2_3_1.F... -Compiling alpha_2_2_3.F... Compiling alpha_2_2_4_1.F... +Compiling alpha_2_2_3.F... Compiling alpha_2_2_4.F... Compiling alpha_2_2.F... Compiling alpha_2_3_1_1.F... @@ -46524,8 +46560,8 @@ Compiling alpha_2_3_2_3_1.F... Compiling alpha_2_3_2_3.F... Compiling alpha_2_3_2_4_1.F... -Compiling alpha_2_3_2_4.F... Compiling alpha_2_3_2.F... +Compiling alpha_2_3_2_4.F... Compiling alpha_2_3_3_1.F... Compiling alpha_2_3_3.F... Compiling alpha_2_3_4_1.F... @@ -46586,8 +46622,8 @@ Compiling alpha_2_5_14_2.F... Compiling alpha_2_5_14.F... Compiling alpha_2_5_1.F... -Compiling alpha_2_5_2.F... Compiling alpha_2_5_2_1.F... +Compiling alpha_2_5_2.F... Compiling alpha_2_5_3_1.F... Compiling alpha_2_5_3_2.F... Compiling alpha_2_5_3.F... @@ -46621,17 +46657,17 @@ Compiling alpha_2_7_4_1.F... Compiling alpha_2_7_4_2_1.F... Compiling alpha_2_7_4_2.F... -Compiling alpha_2_7_4.F... Compiling alpha_2_7_5_1.F... +Compiling alpha_2_7_4.F... Compiling alpha_2_7_5.F... -Compiling alpha_2_7_6_1.F... Compiling alpha_2_7_6.F... +Compiling alpha_2_7_6_1.F... Compiling alpha_2_7_7_1_1.F... Compiling alpha_2_7_7_1.F... Compiling alpha_2_7_7.F... Compiling alpha_2_7.F... -Compiling alpha_2_8_1_1.F... Compiling alpha_2_8_1.F... +Compiling alpha_2_8_1_1.F... Compiling alpha_2_8_2_1.F... Compiling alpha_2_8_2.F... Compiling alpha_2_8_3_1.F... @@ -46649,8 +46685,8 @@ Compiling alpha_2_8_4_4_1.F... Compiling alpha_2_8_4_4.F... Compiling alpha_2_8_4_5_1_1.F... -Compiling alpha_2_8_4_5_1.F... Compiling alpha_2_8_4_5.F... +Compiling alpha_2_8_4_5_1.F... Compiling alpha_2_8_4.F... Compiling alpha_2_8_5_1_1.F... Compiling alpha_2_8_5_1.F... @@ -46660,8 +46696,8 @@ Compiling alpha_2_8_6_1_1.F... Compiling alpha_2_8_6_1.F... Compiling alpha_2_8_6_2_1.F... -Compiling alpha_2_8_6_2.F... Compiling alpha_2_8_6_3_1.F... +Compiling alpha_2_8_6_2.F... Compiling alpha_2_8_6_3.F... Compiling alpha_2_8_6_4_1.F... Compiling alpha_2_8_6_4.F... @@ -46669,14 +46705,14 @@ Compiling alpha_2_8_7_1_1.F... Compiling alpha_2_8_7_1.F... Compiling alpha_2_8_7.F... -Compiling alpha_2_8_8_1.F... Compiling alpha_2_8_8_1_1.F... Compiling alpha_2_8_8.F... +Compiling alpha_2_8_8_1.F... Compiling alpha_2_8.F... Compiling alpha_2.F... Compiling dip_r_1_1.F... -Compiling dip_r_1.F... Compiling dip_r_1_2.F... +Compiling dip_r_1.F... Compiling dip_r_2.F... Compiling dip_r.F... Compiling offset_alpha_1_1_1.F... @@ -46711,8 +46747,8 @@ Compiling offset_alpha_2_3_9_2_1.F... Compiling offset_alpha_2_4_1_1.F... Compiling offset_alpha_2_4_1.F... -Compiling offset_alpha_2_5_10_1.F... Compiling offset_alpha_2_5_10_1_1.F... +Compiling offset_alpha_2_5_10_1.F... Compiling offset_alpha_2_5_10_2_1.F... Compiling offset_alpha_2_5_10_3_1.F... Compiling offset_alpha_2_5_10_4_1.F... @@ -46796,8 +46832,8 @@ Compiling beta_1_all.F... Compiling beta_2_all.F... Compiling beta_3_all.F... -Compiling beta_all_offsets.F... Compiling beta_4_all.F... +Compiling beta_all_offsets.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_beta' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_beta' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock @@ -46820,51400 +46856,29 @@ Compiling ccsd_lr_d1_ph.F... Compiling ccsd_lr_d1_hp.F... Compiling ccsd_lr_d1_pp.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_yr' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_yr' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a ccsd_y_o1.o ccsd_y_o2.o ccsd_yr1.o ccsd_yr2.o ccsd_y_tr1.o ccsd_y_tr2.o alpha_2_yr.o ccsd_lr_d1_hh.o ccsd_lr_d1_ph.o ccsd_lr_d1_hp.o ccsd_lr_d1_pp.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_yr' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_yr' -Making all in response -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/response' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/response' -Compiling ccsd_o1.F... -Compiling ccsd_o2.F... -Compiling eomccsd_o1.F... -Compiling eomccsd_o2.F... -Compiling ccsdt_o1.F... -Compiling ccsdt_o2.F... -Compiling ccsdt_o3.F... -Compiling ccsdtq_o1.F... -Compiling ccsdtq_o2.F... -Compiling ccsdtq_o3.F... -Compiling ccsdtq_o4.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/response' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/response' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a ccsd_o1.o ccsd_o2.o eomccsd_o1.o eomccsd_o2.o ccsdt_o1.o ccsdt_o2.o ccsdt_o3.o ccsdtq_o1.o ccsdtq_o2.o ccsdtq_o3.o ccsdtq_o4.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/response' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/response' -Making all in mrcc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc' -Compiling tce_mrcc_input.F... -Making all in include -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/include' -tce_mrcc_input.F:127:55: - - 87 | if (.not.rtdb_put(rtdb,'mrcc:usescffermiv',mt_log,1,.true.)) - | 2 -...... - 127 | if (.not.rtdb_put(rtdb,'mrcc:subsize',mt_int,1,isubsize)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/include' -Compiling tce_mrcc_energy.F... -Compiling tce_mrcc_readref.F... -Compiling tce_mrcc_calcexcit.F... -Compiling tce_mrcc_sortint.F... -Compiling tce_mrcc_tile.F... -Compiling tce_mrcc_macpy.F... -Compiling tce_mrcc_fillindexarray.F... -Compiling tce_mrcc_uhf.F... -Compiling create_mr_evl_sorted.F... -Compiling pgcreatefile.F... -Compiling tce_mrcc_mo2e.F... -Compiling tce_mrcc_ao2e.F... -Compiling tce_subnxtask.F... -tce_mrcc_tile.F:180:50: - - 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mrcc_sublock.c... -tce_subnxtask.F:85:72: - - 85 | end - | ^ -Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] -tce_subnxtask.F:1:32: - - 1 | integer function nxtasksub(nproc,ichunk,p_handle) - | ^ -note: '__result_nxtasksub' was declared here -Compiling eaf_mrcc.F... -Compiling tce_t3ac_offset.F... -Compiling tce_t4ac_offset.F... -Compiling tce_mrcc_refs_sym.F... -Compiling tce_mrcc_force_orben.F... -Compiling tce_mrcc_diis_init.F... -tce_mrcc_energy.F:207:57: - - 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) - | 2 -...... - 207 | if (.not.rtdb_get(rtdb,'mrcc:icheckpoint',mt_int,1,icheckpoint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tce_mrcc_energy.F:2160:54: - - 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 2160 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,epsilon+enrep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tce_mrcc_energy.F:3172:72: - - 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling tce_mrcc_heff.F... -Compiling tce_mrcc_diis.F... -Compiling tce_mrcc_jacobi_t1.F... -Compiling tce_mrcc_jacobi_t2.F... -tce_mrcc_heff.F:1274:58: - - 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) - | 2 -...... - 1274 | if (.not.rtdb_get(rtdb,'mrcc:rootmuc'//ds,mt_dbl,1,dvalue)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tce_mrcc_heff.F:1454:46: - - 1224 | call ga_brdcst(Msg_Vec_EVal+21,dbl_mb(k_sqc), - | 2 -...... - 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_daxfile.F... -Compiling tce_mrcc_diis_tidy.F... -Compiling tce_jacobi_sub_t1.F... -Compiling tce_jacobi_sub_t2.F... -Compiling tce_mrcc_c1.F... -tce_mrcc_tile.F:671:72: - - 671 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_mrcc_c1_offset.F... -tce_mrcc_tile.F:45:15: - - 45 | integer nblocks_a,nblocks_ia - | ^~~~~~~~~ -note: 'nblocks_a' was declared here -Compiling tce_mrcc_c2.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd' -Compiling tce_mrcc_c2_offset.F... -Compiling tce_mrcc_mul_1.F... -Compiling tce_mrcc_mul_2.F... -Compiling tce_mrcc_diis_save.F... -Compiling tce_mrcc_diis_new.F... -Compiling atpart_nalength_mrcc.F... -Compiling tce_mrcc_create_cas1.F... -Compiling new_ga4ind_N5uhf_mrcc_lm2.F... -tce_mrcc_create_cas1.F:109:14: - - 109 | if(k.le.(id+ia)) iacounts(k) = 1 - | ^ -Warning: 'ia' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_create_cas1.F:24:20: - - 24 | integer id,ia,ib - | ^~ -note: 'ia' was declared here -tce_mrcc_create_cas1.F:119:72: - - 119 | do k=1,id+ib - | ^ -Warning: 'ib' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_create_cas1.F:24:23: - - 24 | integer id,ia,ib - | ^~ -note: 'ib' was declared here -tce_mrcc_create_cas1.F:119:72: - - 119 | do k=1,id+ib - | ^ -Warning: 'id' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_create_cas1.F:24:17: - - 24 | integer id,ia,ib - | ^~ -note: 'id' was declared here -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd' -Compiling mr_ccsd_e.F... -Compiling mr_ccsd_t1.F... -Compiling mr_ccsd_t2.F... -Compiling mr_ccsd_dcl.F... -Compiling T2_C2_1.F... -Compiling T2_pg_C2_1.F... -Compiling T2_C2.F... -Compiling T2_pg_C2.F... -tce_mrcc_heff.F:1621:28: - - 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN - | ^ -Warning: 'count' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_heff.F:1506:17: - - 1506 | INTEGER count - | ^~~~~ -note: 'count' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a mr_ccsd_e.o mr_ccsd_t1.o mr_ccsd_t2.o mr_ccsd_dcl.o T2_C2_1.o T2_C2.o T2_pg_C2_1.o T2_pg_C2.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd' -Making all in ccsd_sub -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_sub' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_sub' -Compiling ccsd_st1.F... -Compiling ccsd_st2.F... -Compiling ccsd_se.F... -Compiling ccsd_dcl_sub.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_sub' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_sub' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a ccsd_st1.o ccsd_st2.o ccsd_se.o ccsd_dcl_sub.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_sub' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_sub' -Making all in ccsd_t -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_t' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_t' -Compiling tce_mrcc_q3vnt1.F... -Compiling tce_mrcc_q3fnt2.F... -Compiling tce_mrcc_q3vnt2.F... -Compiling tce_mrcc_ccsdpt.F... -Compiling tce_mrcc_ccsdpt_subg.F... -Compiling tce_mrcc_q3vnt1_subg.F... -Compiling tce_mrcc_q3fnt2_subg.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_t' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_t' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a tce_mrcc_q3vnt1.o tce_mrcc_q3vnt2.o tce_mrcc_q3fnt2.o tce_mrcc_ccsdpt.o tce_mrcc_ccsdpt_subg.o tce_mrcc_q3vnt1_subg.o tce_mrcc_q3fnt2_subg.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_t' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_t' -Making all in uss -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/uss' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/uss' -Compiling tce_uss_offdiagonal_1.F... -Compiling tce_uss_offdiagonal_2.F... -Compiling tce_uss_offdiagonal_3.F... -Compiling tce_uss_offdiagonal_4.F... -Compiling ccsd_r3.F... -Compiling tce_uss_aux.F... -Compiling tce_uss_T1_R1.F... -Compiling tce_uss_T2_R2.F... -Compiling ccsd_r4.F... -tce_uss_offdiagonal_4.F:80:72: - - 80 | &b,t_h2b,t_h3b,t_h4b,t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_r4a' is used uninitialized [-Wuninitialized] -tce_uss_offdiagonal_4.F:33:21: - - 33 | integer l_r4a,k_r4a - | ^~~~~ -note: 'k_r4a' declared here -tce_uss_offdiagonal_1.F:376:11: - - 376 | if(ioff1.ne.ioff) then - | ^ -Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_1.F:38:32: - - 38 | integer sizenew,ihashold,ioff,sizenew1,ioff1,ioff2 - | ^~~~ -note: 'ioff' was declared here -tce_uss_offdiagonal_2.F:417:11: - - 417 | if(ioff1.ne.ioff) then - | ^ -Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_2.F:42:32: - - 42 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 - | ^~~~ -note: 'ioff' was declared here -tce_uss_offdiagonal_3.F:462:11: - - 462 | if(ioff1.ne.ioff) then - | ^ -Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_3.F:57:32: - - 57 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 - | ^~~~ -note: 'ioff' was declared here -tce_uss_offdiagonal_4.F:465:11: - - 465 | if(ioff1.ne.ioff) then - | ^ -Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_4.F:49:32: - - 49 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 - | ^~~~ -note: 'ioff' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/uss' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/uss' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a tce_uss_offdiagonal_1.o tce_uss_offdiagonal_2.o tce_uss_offdiagonal_3.o tce_uss_offdiagonal_4.o ccsd_r3.o ccsd_r4.o tce_uss_aux.o tce_uss_T1_R1.o tce_uss_T2_R2.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/uss' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/uss' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a tce_mrcc_input.o tce_mrcc_energy.o tce_mrcc_readref.o tce_mrcc_calcexcit.o tce_mrcc_sortint.o tce_mrcc_tile.o tce_mrcc_macpy.o tce_mrcc_fillindexarray.o tce_mrcc_uhf.o create_mr_evl_sorted.o pgcreatefile.o tce_mrcc_mo2e.o tce_mrcc_ao2e.o tce_subnxtask.o tce_mrcc_sublock.o eaf_mrcc.o tce_t3ac_offset.o tce_t4ac_offset.o tce_mrcc_refs_sym.o tce_mrcc_force_orben.o tce_mrcc_diis_init.o tce_mrcc_heff.o tce_mrcc_diis.o tce_mrcc_jacobi_t1.o tce_mrcc_jacobi_t2.o tce_mrcc_gacp.o tce_mrcc_daxfile.o tce_mrcc_diis_tidy.o tce_jacobi_sub_t1.o tce_jacobi_sub_t2.o tce_mrcc_c1.o tce_mrcc_c1_offset.o tce_mrcc_c2.o tce_mrcc_c2_offset.o tce_mrcc_mul_1.o tce_mrcc_mul_2.o tce_mrcc_diis_save.o tce_mrcc_diis_new.o tce_mrcc_create_cas1.o atpart_nalength_mrcc.o new_ga4ind_N5uhf_mrcc_lm2.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce' -(standard_in) 1: syntax error -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a tce_input.o tce_init.o tce_energy.o tce_energy_fragment.o tce_tile.o tce_ao1e.o tce_mo1e.o tce_ao2e.o tce_filename.o createfile.o deletefile.o reconcilefile.o dratoga.o gatodra.o gatoeaf.o get_block.o put_block.o add_block.o tce_tidy.o sf_test.o hbar.o tce_mo2e.o tce_mo1e_offset.o tce_mo2e_offset.o tce_e_offset.o tce_guess_t1.o tce_guess_t2.o tce_zero.o tce_print_x1.o tce_print_x2.o tce_residual_t1.o tce_residual_t2.o tce_residual_t3.o tce_residual_t4.o ma_pack.o sf_print.o ma_print_compact.o ma_scale.o copyfile.o ddotfile.o daxfile.o daxpyfile.o dscalfile.o tce_aod1.o tce_nud1.o tce_mod1.o tce_mod1_offset.o sym_abelian_axis.o tce_mod1_new.o tce_mod1_offset_new.o tce_eom_init.o tce_eom_tidy.o tce_eom_xdiagon.o tce_eom_ydiagon.o tce_t1_offset.o tce_t2_offset.o tce_t3_offset.o tce_t4_offset.o tce_x1_offset.o tce_x2_offset.o tce_x3_offset.o tce_x4_offset.o tce_y1_offset.o tce_y2_offset.o tce_y3_offset.o tce_y4_offset.o tce_mbpt2.o tce_restricted.o tce_hash.o get_hash_block.o put_hash_block.o add_hash_block.o tce_residual_t3a.o tce_t3a_offset.o tce_x3a_offset.o tce_cholesky.o tce_ao2e_cholesky.o tce_ao2e_cholesky_2d.o tce_ao2e_cholesky_4d.o e2_offset_2_offset.o get_block_ind.o get_block_ind_sf.o tce_hash_ind.o tce_mo2e_offset_intorb.o tce_mo2e_offset_size.o tce_mo2e_trans.o atpart_nalength.o tce_mo2e_zones_4a_disk_ga.o tce_mo2e_zones_4a_disk_ga_chop.o tce_mo2e_zones_4a_disk_2s_new.o tce_restart.o tce_restart_triples.o tce_restart_quadruples.o tce_dens_hh_offset.o tce_dens_hp_offset.o tce_dens_pp_offset.o tce_dens_ph_offset.o get_mo_rdm_hh.o get_mo_rdm_hp.o get_mo_rdm_ph.o get_mo_rdm_pp.o ao_rdm_write.o tce_prop_start.o tce_property.o tce_diagnose_t1.o tce_fourindex_driver.o tce_fock_create.o tce_multipole_create.o tce_reference_check.o tce_fourindex_cleanup.o tce_fock_destroy.o tce_multipole_destroy.o tce_create_t1.o tce_create_t2.o tce_create_t3.o tce_create_t4.o tce_create_x1.o tce_create_x2.o tce_create_x3.o tce_create_x4.o tce_create_y1.o tce_create_y2.o tce_create_y3.o tce_create_y4.o tce_clone_x1.o tce_clone_x2.o tce_clone_x3.o tce_clone_x4.o tce_clone_y1.o tce_clone_y2.o tce_clone_y3.o tce_clone_y4.o tce_t1_offset_new.o tce_t2_offset_new.o tce_t3_offset_new.o tce_t4_offset_new.o tce_x1_offset_new.o tce_x2_offset_new.o tce_x3_offset_new.o tce_x4_offset_new.o tce_y1_offset_new.o tce_y2_offset_new.o tce_y3_offset_new.o tce_y4_offset_new.o tce_ccsd_driver.o tce_ccsdt_driver.o tce_ccsdtq_driver.o tce_ccsd_perturbative.o tce_ccsd_lambda_perturbative.o tce_ccsd_lambda_driver.o tce_ccsdt_lambda_driver.o tce_ccsdtq_lambda_driver.o tce_ccsd_response_driver.o tce_ccsdt_response_driver.o tce_ccsdtq_response_driver.o tce_ccsd_symm_polar.o tce_ccsdt_symm_polar.o tce_ccsdtq_symm_polar.o tce_ccsd_lambda_response_driver.o tce_ccsd_asym_polar.o tce_ccsd_hyperpolar.o tce_ao2e_new.o tce_mo2e_new.o tce_tile_new.o tce_init_new.o tce_mo2e_zones_4a_disk_4s_new_patch.o tce_mo2e_zones_4a_disk_4s_new_patch_m2.o tce_mo2e_zones_4a_disk_4s_new_patch_m3.o tce_ao2e_disk.o tce_mo2e_disk.o tce_mo2e_disk_2eorb.o tce_mo2e_incore_2eorb.o tce_mo2e_incore_2eorb_split.o tce_mo2e_hybrid_2eorb_split.o tce_mo2e_offset_intorb_hybrid.o tce_mo2e_2emet3.o tce_mo2e_2emet3_n5.o tce_mo2e_2emet4.o tce_mo2e_2emet4_n5.o get_hash_block_ma.o ccsd_energy_loc.o cc2_energy.o ccsd_lambda.o ccsd_lr_alpha.o ccsd_qr_beta.o tce_dgeev.o tce_schmidt.o tensor_read_write.o tce_diis_act.o tce_mo2e_zones_4a_disk_ga_act.o tce_mo2e_zones_4a_disk_ga_chop_act.o tce_t2a_offset.o tce_x2a_offset.o new_ga4ind_N5.o new4ind_N5_osu.o tce_mo2e_zones_4a_disk_ga_N5.o tce_mo2e_zones_4a_disk_ga_chop_N5.o tce_eom_xguess.o tce_eom_yguess.o ma_transpose.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libtce.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce' -Making libraries in bq -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bq' -Compiling bq_data.F... -Compiling bq_input.F... -Compiling bq_rtdb.F... -Compiling bq_main.F... -Compiling bq_checksum.F... -Compiling bq_force.F... -bq_rtdb.F:109:50: - - 102 | if(.not. rtdb_put(irtdb,tag,mt_int,1,ncent)) - | 2 -...... - 109 | if(.not. rtdb_put(irtdb,tag,mt_dbl,3*ncent,dbl_mb(i_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -bq_input.F:49:56: - - 49 | if (.not. rtdb_get(rtdb, 'bq:max_nbq', mt_int, 1, max_nbq)) - | 1 -...... - 523 | & mt_dbl,ncenter_tmp,charge)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bq' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libbq.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libbq.a bq_input.o bq_data.o bq_rtdb.o bq_main.o bq_force.o bq_checksum.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libbq.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libbq.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bq' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bq' -Making libraries in mm -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mm' -Compiling mm_input.F... -Compiling mm_data.F... -Compiling mm_coords.F... -Compiling mm_vdw.F... -Compiling mm_bond.F... -Compiling mm_bond_coords.F... -Compiling mm_link.F... -Compiling mm_geom.F... -Compiling mm_vdw_coords.F... -Compiling mm_bq.F... -Compiling mm_neb.F... -Compiling mm_cons.F... -mm_cons.F:68:29: - - 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) - | 2 -...... - 68 | + ns,dbl_mb(i_as))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mm_neb.F:46:52: - - 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) - | 1 -...... - 194 | if(.not.rtdb_get(rtdb,'mm:scnb_adjust',mt_log,1,scnb_adj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -mm_neb.F:143:72: - - 143 | & call errquit("error getting crdparm "//pname,0 -1) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -mm_link.F:550:49: - - 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) - | 2 -...... - 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mm_bond.F:1508:72: - - 1508 | xij = br(1,i1)-br(1,i2) - | ^ -Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1454:15: - - 1454 | integer i1, i2, i3, i4 - | ^~ -note: 'i1' was declared here -mm_bond.F:1508:72: - - 1508 | xij = br(1,i1)-br(1,i2) - | ^ -Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1454:19: - - 1454 | integer i1, i2, i3, i4 - | ^~ -note: 'i2' was declared here -mm_bond.F:1511:72: - - 1511 | xkj = br(1,i3)-br(1,i2) - | ^ -Warning: 'i3' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1454:23: - - 1454 | integer i1, i2, i3, i4 - | ^~ -note: 'i3' was declared here -mm_bond.F:1514:72: - - 1514 | xkl = br(1,i3)-br(1,i4) - | ^ -Warning: 'i4' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1454:27: - - 1454 | integer i1, i2, i3, i4 - | ^~ -note: 'i4' was declared here -mm_bond.F:1170:72: - - 1170 | xij = br(1,i1) - br(1,i2) - | ^ -Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1140:15: - - 1140 | integer i1, i2, i3 - | ^~ -note: 'i1' was declared here -mm_bond.F:1170:72: - - 1170 | xij = br(1,i1) - br(1,i2) - | ^ -Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1140:19: - - 1140 | integer i1, i2, i3 - | ^~ -note: 'i2' was declared here -mm_bond.F:1173:72: - - 1173 | xkj = br(1,i3) - br(1,i2) - | ^ -Warning: 'i3' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1140:23: - - 1140 | integer i1, i2, i3 - | ^~ -note: 'i3' was declared here -mm_bond.F:1651:72: - - 1651 | xij = br(1,i1)-br(1,i2) - | ^ -Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1597:15: - - 1597 | integer i1, i2, i3, i4 - | ^~ -note: 'i1' was declared here -mm_bond.F:1651:72: - - 1651 | xij = br(1,i1)-br(1,i2) - | ^ -Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1597:19: - - 1597 | integer i1, i2, i3, i4 - | ^~ -note: 'i2' was declared here -mm_bond.F:1654:72: - - 1654 | xkj = br(1,i3)-br(1,i2) - | ^ -Warning: 'i3' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1597:23: - - 1597 | integer i1, i2, i3, i4 - | ^~ -note: 'i3' was declared here -mm_bond.F:1657:72: - - 1657 | xkl = br(1,i3)-br(1,i4) - | ^ -Warning: 'i4' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1597:27: - - 1597 | integer i1, i2, i3, i4 - | ^~ -note: 'i4' was declared here -mm_bond.F:1258:72: - - 1258 | xij = br(1,i1) - br(1,i2) - | ^ -Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1226:15: - - 1226 | integer i1, i2, i3 - | ^~ -note: 'i1' was declared here -mm_bond.F:1258:72: - - 1258 | xij = br(1,i1) - br(1,i2) - | ^ -Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1226:19: - - 1226 | integer i1, i2, i3 - | ^~ -note: 'i2' was declared here -mm_bond.F:1261:72: - - 1261 | xkj = br(1,i3) - br(1,i2) - | ^ -Warning: 'i3' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1226:23: - - 1226 | integer i1, i2, i3 - | ^~ -note: 'i3' was declared here -mm_link.F:365:72: - - 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:15: - - 297 | integer i_i, i_j - | ^~~ -note: 'i_i' was declared here -mm_link.F:368:72: - - 368 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale - | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:20: - - 297 | integer i_i, i_j - | ^~~ -note: 'i_j' was declared here -mm_link.F:487:72: - - 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:15: - - 420 | integer i_i, i_j - | ^~~ -note: 'i_i' was declared here -mm_link.F:490:72: - - 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale - | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:20: - - 420 | integer i_i, i_j - | ^~~ -note: 'i_j' was declared here -mm_data.F:574:51: - - 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) - | 1 -...... - 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mm_data.F:418:29: - - 289 | call ga_brdcst(msg_smd,e, - | 2 -...... - 418 | call ga_brdcst(msg_smd,g, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mm_link.F:828:72: - - 828 | rh = rq - (rq-rl)*a - | ^ -Warning: 'rl' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:812:27: - - 812 | double precision rq,rl,rh - | ^~ -note: 'rl' was declared here -mm_link.F:828:72: - - 828 | rh = rq - (rq-rl)*a - | ^ -Warning: 'rq' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:812:24: - - 812 | double precision rq,rl,rh - | ^~ -note: 'rq' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mm' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libmm.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libmm.a mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libmm.a -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libmm.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libmm.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mm' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mm' -Making libraries in cons -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cons' -Compiling cons_input.F... -Compiling cons.F... -Compiling cons_utils.F... -Compiling cons_springs.F... -Compiling cons_rtdb.F... -Compiling cons_data.F... -cons_rtdb.F:1041:21: - - 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then - | 2 -...... - 1041 | > mt_dbl,nc,dbl_mb(i_tmp_k)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cons_rtdb.F:31:41: - - 25 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -...... - 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cons_springs.F:184:52: - - 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) - | 2 -...... - 184 | if(rtdb_get(rtdb, 'cons:simulate', mt_log, 1, status)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cons' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libcons.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libcons.a cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libcons.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libcons.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cons' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cons' -Making libraries in perfm -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' -make[4]: Nothing to be done for '/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libperfm.a'. -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' -Making libraries in dntmc -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dntmc' -Compiling dntmc_input.F... -Compiling dntmc_setgeom.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dntmc' -dntmc_input.F:48:13: - - 48 | & nspecies)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dntmc_input.F:58:13: - - 58 | & nob)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dntmc_input.F:91:13: - - 91 | & temp)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dntmc_input.F:101:13: - - 101 | & mcsteps)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dntmc_input.F:133:11: - - 133 | & 0)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dntmc_input.F:144:13: - - 144 | & mprnt)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dntmc_input.F:155:11: - - 155 | & procrestart)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling gibbs.F... -gibbs.F:2893:41: - - 2892 | call ga_brdcst(msg_dntmc0+MSGDBL, PERCENT, mdtob(1), 0) - | 2 - 2893 | call ga_brdcst(msg_dntmc1+MSGDBL, NDA, mdtob(NOB*nspc), 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -gibbs.F:2894:41: - - 2892 | call ga_brdcst(msg_dntmc0+MSGDBL, PERCENT, mdtob(1), 0) - | 2 - 2893 | call ga_brdcst(msg_dntmc1+MSGDBL, NDA, mdtob(NOB*nspc), 0) - 2894 | call ga_brdcst(msg_dntmc2+MSGDBL, NDSIG, mdtob(NOB*nspc), 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -gibbs.F:4068:61: - - 2728 | & , dynamic)) - | 2 -...... - 4068 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, unew)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gibbs.F:1195:45: - - 1195 | call ga_put(g_proc,myid+1,myid+1,1,1,util_sgroup_mygroup(),ld) - | 1 -...... - 2877 | call ga_put(g_pr,ilo,ihi,jlo,jhi,NUMBERAVR,ld) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -gibbs.F:1199:43: - - 1199 | call ga_get(g_proc,1,inodesbig,1,1,bigproc,ld) - | 1 -...... - 2882 | call ga_get(g_pr,ilo,ihi,jlo,jhi,TESTME,ld) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -gibbs.F:1223:72: - - 1223 | &ga_destroy(g_proc) failed', GA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_3' at (1) -gibbs.F:929:9: - - 929 | & dntSEED(1))) - | 1 -...... - 1546 | if(.not. rtdb_put(rtdb,'rtdb:stored:state',mt_log,3,ostate)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gibbs.F:4594:72: - - 4594 | NUMBER(I,J) = NUMBER(I,J) + 1 - | ^ -Warning: 'spctagpoint' may be used uninitialized [-Wmaybe-uninitialized] -gibbs.F:4549:26: - - 4549 | integer spctagsum, spctagpoint - | ^~~~~~~~~~~ -note: 'spctagpoint' was declared here -gibbs.F:4115:72: - - 4115 | DIST = DISTcalc(1) - | ^ -Warning: 'MEM[(real(kind=8)[0:D.5833] *)_565][0]' may be used uninitialized [-Wmaybe-uninitialized] -gibbs.F:3322:72: - - 3322 | DIST = DISTcalc(1) - | ^ -Warning: 'MEM[(real(kind=8)[0:D.6516] *)_542][0]' may be used uninitialized [-Wmaybe-uninitialized] -gibbs.F:1674:72: - - 1674 | DIST = DISTcalc(1) - | ^ -Warning: 'MEM[(real(kind=8)[0:D.7262] *)_487][0]' may be used uninitialized [-Wmaybe-uninitialized] -gibbs.F:1914:27: - - 1914 | IF((CONT2 .eq. 0).or.(new_markov_chain)) then - | ^ -Warning: 'new_markov_chain' may be used uninitialized [-Wmaybe-uninitialized] -gibbs.F:1462:15: - - 1462 | logical new_markov_chain - | ^~~~~~~~~~~~~~~~ -note: 'new_markov_chain' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dntmc' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dntmc' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdntmc.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdntmc.a dntmc_input.o dntmc_setgeom.o gibbs.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdntmc.a -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdntmc.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdntmc.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dntmc' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dntmc' -Making libraries in dangchang -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dangchang' -Compiling dc_setgeom.F... -Compiling dc_initialize.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dangchang' -Compiling dc_energy.F... -dc_energy.F:445:58: - - 441 | if (.not. rtdb_put(rtdb,'dangchang:energy',mt_dbl,1,UU)) - | 2 -...... - 445 | if (.not. rtdb_put(rtdb,'dangchang:dipole',mt_dbl,3,DCDIP)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dangchang' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dangchang' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdangchang.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdangchang.a dc_initialize.o dc_setgeom.o dc_energy.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdangchang.a -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdangchang.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdangchang.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dangchang' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dangchang' -Making libraries in ccca -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ccca' -Compiling task_ccca.F... -Compiling ccca_utils.F... -task_ccca.F:69:27: - - 45 | + call errquit('task_ccca: rtdb_cput failed',0,RTDB_ERR) - | 2 -...... - 69 | + 'available.',0,RTDB_ERR) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(10)/INTEGER(8)). -task_ccca.F:69:72: - - 69 | + 'available.',0,RTDB_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -task_ccca.F:77:72: - - 77 | + 'recognized.',0,RTDB_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -task_ccca.F:140:56: - - 99 | call ccca_err(rtdb_put(rtdb,'ccca:restart',MT_LOG,1,.true.), - | 2 -...... - 140 | call ccca_err(rtdb_put(rtdb,'ccca:stage',MT_INT,1,0),errcode) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -ccca_utils.F:1476:51: - - 1469 | if (.not.rtdb_put(rtdb,'ccca:nopen',mt_int,1,nopen)) - | 2 -...... - 1476 | if (.not.rtdb_put(rtdb,'ccca:therm',mt_log,1,therm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -ccca_utils.F:1013:60: - - 1011 | if (rtdb_get(rtdb,'ccca:restart',MT_LOG,1,restart)) then - | 2 - 1012 | if (restart) - 1013 | $ call ccca_err(rtdb_get(rtdb,'ccca:stage',MT_INT,1,stage),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ccca' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libccca.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libccca.a task_ccca.o ccca_utils.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libccca.a -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libccca.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libccca.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ccca' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ccca' -Making libraries in dimqm -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dimqm' -Compiling dimqm_input.F... -Compiling dimpar_input.F... -Compiling dimqm_prep.F... -Compiling dimqm_main.F... -Compiling dimqm_polarizability.F... -Compiling dimqm_f2d.F... -Compiling dimqm_iterative.F... -Compiling qmr_real.F... -Compiling qmr_complex.F... -Compiling matvecReal.F... -Compiling matvecComplex.F... -Compiling dimqm_EqmE.F... -dimqm_input.F:159:55: - - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dimpar_input.F:265:38: - - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dimqm_main.F:89:55: - - 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) - | 2 -...... - 89 | if(.not. rtdb_get(rtdb,'dimqm:lfirst',mt_log, 1, lfirst)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dimqm_main.F:191:58: - - 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) - | 2 -...... - 191 | if (.not. rtdb_put(rtdb, 'dimqm:edimqm', MT_DBL, 1, edimqm)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_main.F:220:58: - - 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) - | 2 -...... - 220 | if (.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dimqm_main.F:244:72: - - 244 | $ call errquit("dimqm_main: can't free l_muold", MA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -dimqm_main.F:246:72: - - 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -matvecComplex.F:63:62: - - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dimqm_prep.F:238:33: - - 235 | $ mt_int, 1, iexp)) - | 2 -...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dimqm_prep.F:68:63: - - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -matvecReal.F:59:62: - - 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dimqm_prep.F:174:52: - - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 -...... - 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -qmr_complex.F:215:41: - - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling t2.F... -Compiling pphilo.F... -Compiling dimqm_fldpot.F... -Compiling dimqm_EqmN.F... -Compiling dimqm_printAtomicDipoles.F... -Compiling dimqm_energy.F... -Compiling dimqm_printDipole.F... -Compiling dimqm_Dens2Dipoles.F... -Compiling dimqm_indDipoles.F... -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... -dimqm_printAtomicDipoles.F:63:23: - - 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 2 -...... - 63 | $ elements)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -dimqm_printAtoms.F:39:59: - - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). -Compiling dimqm_lclfld.F... -Compiling seeded_qmr_real.F... -Compiling qmr_seed_real.F... -Compiling seeded_qmr_real_augment.F... -dimqm_addop.F:294:63: - - 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 294 | if(.not.rtdb_get(dimqm_rtdb,'dimpar:coords', mt_dbl, i3, dimxyz)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -dimqm_addop.F:333:48: - - 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 333 | $ mt_dbl, i3, muold(:,:,1))) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -dimqm_addop.F:351:45: - - 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 351 | $ mt_dbl, i3, muold(:,:,2))) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -dimqm_addop.F:581:33: - - 576 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 581 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop.F:582:33: - - 577 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 582 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_addop.F:598:33: - - 576 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 598 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop.F:599:33: - - 577 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 599 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmr_seed_complex.F... -Compiling dimqm_tidy.F... -seeded_qmr_real_augment.F:130:62: - - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 -...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -seeded_qmr_real_augment.F:342:49: - - 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) - | 2 -...... - 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling seeded_qmr_complex.F... -qmr_seed_real.F:188:37: - - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 -...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dimqm_broadcast.F... -qmr_seed_complex.F:202:36: - - 199 | $ mt_dcpl, 1, sinn)) - | 2 -...... - 202 | $ mt_dbl, 1, cosn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -qmr_seed_complex.F:263:41: - - 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling CubicSpline.F... -Compiling dim_fock_xc.F... -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dim_getv.F... -dimqm_broadcast.F:33:32: - - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 -...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -seeded_qmr_complex.F:128:37: - - 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) - | 2 -...... - 128 | $ mt_dcpl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/INTEGER(8)). -seeded_qmr_complex.F:155:34: - - 154 | call ga_brdcst(msg_dimqm, sinn, mdtob(2), 0) - | 2 - 155 | call ga_brdcst(msg_dimqm, cosn, mdtob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -seeded_qmr_complex.F:292:41: - - 163 | call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1)) - | 2 -...... - 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_tabcd.F... -Compiling dim_eval_fnl.F... -dim_getv.F:107:72: - - 107 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -Compiling dim_grid_quadv0.F... -dim_getv.F:78:24: - - 78 | double precision time1_xc,time2_xc - | ^~~~~~~~ -note: 'time1_xc' was declared here -dim_getv.F:107:72: - - 107 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dim_getv.F:78:33: - - 78 | double precision time1_xc,time2_xc - | ^~~~~~~~ -note: 'time2_xc' was declared here -Compiling dim_grid_quadv0a.F... -Compiling dim_grid_quadv0b.F... -Compiling dimqm_seeding.F... -Compiling dimqm_rohf.F... -Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.F... -dim_grid_quadv0.F:279:24: - - 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 279 | $ dbl_mb(k_dimxyz))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dim_grid_quadv0.F:7:37: - - 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) - | 1 -Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) -dimqm_util.F:73:57: - - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dimqm_rohf.F:136:59: - - 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) - | 2 -...... - 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dimqm_addop_uhf.F:454:33: - - 449 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 454 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop_uhf.F:455:33: - - 450 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 455 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_addop_uhf.F:471:33: - - 449 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 471 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop_uhf.F:472:33: - - 450 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 472 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_addop_uhf.F:979:33: - - 449 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 979 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop_uhf.F:980:33: - - 450 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 980 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_addop_uhf.F:998:33: - - 449 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 998 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop_uhf.F:999:33: - - 450 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 999 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dimqm' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdimqm.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdimqm.a dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdimqm.a -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdimqm.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libdimqm.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dimqm' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dimqm' -Making libraries in fcidump -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fcidump' -Compiling fcidump_inp.F... -Compiling task_fcidump.F... -Compiling fcidump_header.F... -task_fcidump.F:78:11: - - 50 | if (.not. rtdb_get(rtdb, 'fcidump:mos', mt_log, 1, molecorb)) - | 2 -...... - 78 | $ vir_frozen)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_fcidump.F:88:11: - - 73 | $ occ_frozen)) - | 2 -...... - 88 | $ .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fcidump_header.F:104:56: - - 86 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) - | 2 -...... - 104 | if (.not. rtdb_get(rtdb, 'dft:mult', MT_INT, 1,mult)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fcidump' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libfcidump.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libfcidump.a fcidump_inp.o task_fcidump.o fcidump_header.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libfcidump.a -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libfcidump.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libfcidump.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fcidump' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fcidump' -Making libraries in gwmol -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gwmol' -Compiling ga_chol_inv_seq.F... -Compiling gw_input.F... -Compiling gwmol.F... -Compiling gw_defaults.F... -Compiling gw_init.F... -Compiling gw_finalize.F... -Compiling gw_memory.F... -Compiling gw_vxc.F... -Compiling gw_donewton.F... -Compiling gw_cdgw.F... -Compiling gw_cdgw_buildin.F... -Compiling gw_cdgw_newton.F... -gw_defaults.F:29:46: - - 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. - | 2 -...... - 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -gw_input.F:64:54: - - 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) - | 2 - 63 | $ call errquit('gw_input: rtdb_put failed', 100, RTDB_ERR) - 64 | if (.not.rtdb_put(rtdb, 'gw:eviter', mt_int, 1, eviter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -gw_input.F:146:26: - - 57 | 100 if (.not. inp_i(eviter)) then - | 2 -...... - 146 | if (.not. inp_i(noqp)) goto 8200 - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_input.F:150:26: - - 57 | 100 if (.not. inp_i(eviter)) then - | 2 -...... - 150 | if (.not. inp_i(nvqp)) goto 8200 - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_input.F:162:26: - - 57 | 100 if (.not. inp_i(eviter)) then - | 2 -...... - 162 | if (.not. inp_i(noqp)) goto 8200 - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_input.F:166:26: - - 57 | 100 if (.not. inp_i(eviter)) then - | 2 -...... - 166 | if (.not. inp_i(nvqp)) goto 8200 - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_cdgw_newton.F:87:28: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 87 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_cdgw_newton.F:175:32: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 175 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling gw_cdgw_graph.F... -Compiling gw_analytic.F... -Compiling gw_analytic_newton.F... -Compiling gw_analytic_graph.F... -gw_init.F:86:56: - - 83 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) - | 2 -...... - 86 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_init.F:333:34: - - 168 | call int_init(pars%rtdb, 1, cd_bas_han) - | 2 -...... - 333 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_cdgw_newton.F:212:72: - - 212 | Sigma(llmo+iqp-1,isp) = SigmaC + Sigma_X - | ^ -Warning: 'sigmac' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_newton.F:38:41: - - 38 | GWTYP :: I, dI, R, dR, SigmaC, dSigmaC - | ^~~~ -note: 'sigmac' was declared here -gw_cdgw_graph.F:200:32: - - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 -...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gwmol' -gw_analytic_newton.F:101:28: - - 100 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 101 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_analytic_newton.F:203:32: - - 100 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 203 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -gw_analytic_graph.F:141:32: - - 128 | call ga_brdcst(1038,converged,logs,0) - | 2 -...... - 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_cdgw_graph.F:326:72: - - 326 | $ resmat(1:npoints,iqp) ),dim=1)) - | ^ -Warning: 'npoints' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_graph.F:33:55: - - 33 | integer llqp, ulqp, ipoints, icluster, qplimit, npoints - | ^~~~~~~ -note: 'npoints' was declared here -gw_cdgw_graph.F:328:72: - - 328 | $ resmat(1:npoints,iqp))),2*nspace) - | ^ -Warning: 'nspace' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_graph.F:35:55: - - 35 | double precision timer, timer2, rms3(3), const, nspace - | ^~~~~~ -note: 'nspace' was declared here -Compiling gw_invdiag.F... -Compiling gw_tools.F... -Compiling gw_ri_init.F... -Compiling gw_analytic_wmn.F... -Compiling gw_analytic_sigmac.F... -Compiling gw_analytic_addrpa.F... -Compiling gw_analytic_ovscale.F... -Compiling gw_analytic_rpa.F... -Compiling gw_analytic_scalxpy.F... -Compiling gw_analytic_sigmac_graph.F... -Compiling gw_minres.F... -Compiling gw_cdgw_buildrn_graph.F... -Compiling gw_cdgw_buildiw.F... -Compiling gw_cdgw_buildin_graph.F... -Compiling gw_cdgw_buildpi.F... -Compiling gw_cdgw_buildrn_minres.F... -gw_minres.F:96:46: - - 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) - | 1 -Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) -gw_minres.F:98:46: - - 98 | call gw_aprod(OV1,factor,x,y,-2d0,0d0,npoles,n) - | 1 -Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) -gw_minres.F:170:47: - - 170 | call gw_aprod(OV1,factor,v,y,4d0,0d0,npoles,n) - | 1 -Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) -gw_minres.F:172:47: - - 172 | call gw_aprod(OV1,factor,v,y,2d0,0d0,npoles,n) - | 1 -Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) -gw_minres.F:344:28: - - 291 | call ga_brdcst(1038,istop,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -gw_cdgw_buildrn_minres.F:207:28: - - 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) - | 2 -...... - 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_cdgw_buildrn_minres.F:57:65: - - 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor - | ^ -Warning: 'dfactor.offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildrn_minres.F:192:72: - - 192 | $ (0.5d0/(temp - arg))**2) ) - | ^ -Warning: 'dfactor.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildrn_minres.F:57:65: - - 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor - | ^ -note: 'dfactor.dim[1].stride' was declared here -gw_cdgw_buildpi.F:298:20: - - 298 | elseif (dorfp) then - | ^ -Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildpi.F:40:18: - - 40 | logical ok,dorfp - | ^~~~~ -note: 'dorfp' was declared here -gw_ri_init.F:188:72: - - 188 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_ri_init.F:31:34: - - 31 | integer g_3ceris,shlo,shhi,offset,ld - | ^~~~~~ -note: 'offset' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gwmol' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gwmol' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libgwmol.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libgwmol.a gwmol.o ga_chol_inv_seq.o gw_input.o gw_defaults.o gw_init.o gw_finalize.o gw_memory.o gw_vxc.o gw_donewton.o gw_cdgw.o gw_cdgw_buildin.o gw_cdgw_newton.o gw_cdgw_graph.o gw_analytic.o gw_analytic_newton.o gw_analytic_graph.o gw_ri_init.o gw_invdiag.o gw_tools.o gw_analytic_wmn.o gw_analytic_sigmac.o gw_analytic_addrpa.o gw_analytic_ovscale.o gw_analytic_rpa.o gw_analytic_scalxpy.o gw_analytic_sigmac_graph.o gw_minres.o gw_cdgw_buildrn_graph.o gw_cdgw_buildiw.o gw_cdgw_buildin_graph.o gw_cdgw_buildpi.o gw_cdgw_buildrn_minres.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libgwmol.a -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libgwmol.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libgwmol.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gwmol' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gwmol' -Making libraries in bsemol -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bsemol' -Compiling bsemol.F... -Compiling bse_init.F... -Compiling bse_analytic.F... -Compiling bse_davidson.F... -Compiling bse_input.F... -Compiling bse_lanczos.F... -Compiling bse_defaults.F... -Compiling bse_finalize.F... -Compiling bse_ri_init.F... -Compiling bse_analytic_cis.F... -Compiling bse_analytic_tda.F... -Compiling bse_wmn.F... -bse_defaults.F:21:47: - - 12 | ok = rtdb_put(rtdb,'bse:analytic',mt_log,1,.true.) .and. - | 2 -...... - 21 | & rtdb_put(rtdb,'bse:elower',mt_dbl,1,0d0) .and. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -bse_input.F:119:50: - - 62 | if (.not.rtdb_put(rtdb, 'bse:analytic', mt_log, 1, .true.)) - | 2 -...... - 119 | if(.not.rtdb_put(rtdb,'bse:elower',mt_dbl,1,temp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling bse_oscstr.F... -Compiling bse_puteris.F... -bse_davidson.F:128:31: - - 94 | call ga_set_data(g_x,2,(/npoles,ntrials/),mt_dbl) - | 2 -...... - 128 | call ga_set_data(g_wia,1,npoles,mt_dbl) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -bse_davidson.F:131:22: - - 97 | $ (/pars%nblocks,1/),(/ga_nnodes(),1/)) - | 2 -...... - 131 | $ pars%nblocks,ga_nnodes()) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -bse_davidson.F:131:35: - - 97 | $ (/pars%nblocks,1/),(/ga_nnodes(),1/)) - | 2 -...... - 131 | $ pars%nblocks,ga_nnodes()) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -bse_davidson.F:178:28: - - 79 | call ga_brdcst(mt_int,idum,ma_sizeof(mt_int,1,mt_byte),inode) - | 2 -...... - 178 | call ga_brdcst(mt_dbl,dbl_mb(k_dia), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -bse_init.F:107:57: - - 67 | if (.not.rtdb_get(pars%rtdb,'bse:init',mt_log,1,ldum)) - | 2 -...... - 107 | if(.not.rtdb_get(pars%rtdb,'bse:elower',mt_dbl,1,pars%elower)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling bse_get_eia.F... -bse_init.F:293:34: - - 153 | call int_init(pars%rtdb, 1, cd_bas_han) - | 2 -...... - 293 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling bse_davidson_diagonal.F... -Compiling bse_davidson_kvec.F... -Compiling bse_davidson_guess.F... -Compiling bse_davidson_kortho.F... -Compiling bse_davidson_restart.F... -bse_ri_init.F:178:72: - - 178 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -bse_ri_init.F:29:34: - - 29 | integer g_3ceris,shlo,shhi,offset,ld,g_tmp - | ^~~~~~ -note: 'offset' was declared here -Compiling bse_davidson_newvecs.F... -Compiling bse_davidson_residual.F... -Compiling bse_s2.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bsemol' -Compiling bse_buildw.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bsemol' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bsemol' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libbsemol.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libbsemol.a bsemol.o bse_input.o bse_init.o bse_analytic.o bse_davidson.o bse_lanczos.o bse_defaults.o bse_finalize.o bse_ri_init.o bse_wmn.o bse_analytic_cis.o bse_analytic_tda.o bse_oscstr.o bse_puteris.o bse_get_eia.o bse_davidson_diagonal.o bse_davidson_kvec.o bse_davidson_guess.o bse_davidson_kortho.o bse_davidson_restart.o bse_davidson_newvecs.o bse_davidson_residual.o bse_s2.o bse_buildw.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libbsemol.a -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libbsemol.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libbsemol.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bsemol' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bsemol' -Making libraries in 64to32blas -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/64to32blas' -GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' -../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' -GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' -../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' -GNUmakefile:28: warning: overriding recipe for target '64_to_32' -../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' -GNUmakefile:28: warning: overriding recipe for target '32_to_64' -../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/64to32blas' -GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' -../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' -GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' -../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' -GNUmakefile:28: warning: overriding recipe for target '64_to_32' -../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' -GNUmakefile:28: warning: overriding recipe for target '32_to_64' -../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -Compiling yscal.F... -Compiling ycopy.F... -Compiling ydot.F... -Compiling ygemm.F... -Compiling ygemv.F... -Compiling iyamax.F... -Compiling ygesv.F... -Compiling ygesvd.F... -Compiling yaxpy.F... -Compiling yspsvx.F... -Compiling yposv.F... -Compiling ysyev.F... -Compiling ysyevd.F... -Compiling ysyevx.F... -Compiling yger.F... -Compiling yrot.F... -Compiling ylaset.F... -Compiling yswap.F... -Compiling ygebak.F... -Compiling ygebal.F... -Compiling ynrm2.F... -Compiling ylacpy.F... -Compiling ylascl.F... -Compiling ylange.F... -Compiling yhseqr.F... -Compiling ytrevc.F... -Compiling yorghr.F... -Compiling ygehrd.F... -Compiling ylarnv.F... -Compiling ysterf.F... -Compiling ylagtf.F... -Compiling ylagts.F... -Compiling ypotri.F... -Compiling yasum.F... -Compiling ypotrf.F... -Compiling ygeev.F... -Compiling ysygv.F... -Compiling ygeevx.F... -Compiling ygels.F... -Compiling ygelss.F... -Compiling ygtsv.F... -Compiling ypftrf.F... -Compiling ypftri.F... -Compiling ytfsm.F... -Compiling ygetri.F... -Compiling ygetrs.F... -Compiling ygetrf.F... -Compiling ifily.F... -Compiling jscal.F... -Compiling jaxpy.F... -Compiling jgemm.F... -Compiling jheev.F... -Compiling jcopy.F... -Compiling jdotc.F... -Compiling ijamax.F... -Compiling jgesvd.F... -Compiling jgetrs.F... -Compiling jgeev.F... -Compiling jgetrf.F... -Compiling jlacpy.F... -Compiling ysfrk.F... -Compiling ysysv.F... -Compiling ysytrf.F... -Compiling ysytrs.F... -Compiling ysymv.F... -Compiling ysymm.F... -Compiling ytrtri.F... -Compiling ytrmm.F... -Compiling ysyr2k.F... -Compiling jlacp2.F... -Compiling ysyrk.F... -Compiling jsyrk.F... -Compiling jsysv.F... -Compiling jsytrf.F... -Compiling ystebz.F... -Compiling ystein.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/64to32blas' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/64to32blas' -GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' -../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' -GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' -../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' -GNUmakefile:28: warning: overriding recipe for target '64_to_32' -../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' -GNUmakefile:28: warning: overriding recipe for target '32_to_64' -../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/lib64to32.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/lib64to32.a yscal.o ycopy.o ydot.o ygemm.o ygemv.o iyamax.o ygesv.o ygesvd.o yaxpy.o yspsvx.o yposv.o ysyev.o ysyevd.o ysyevx.o yger.o yrot.o ylaset.o yswap.o ygebak.o ygebal.o ynrm2.o ylacpy.o ylascl.o ylange.o ytrevc.o yhseqr.o yorghr.o ygehrd.o ysterf.o ylarnv.o ylagtf.o ylagts.o yasum.o ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o ygels.o ygelss.o ygtsv.o ypftrf.o ypftri.o ytfsm.o ygetrf.o ygetri.o ygetrs.o ifily.o jscal.o jaxpy.o jgemm.o jheev.o jcopy.o jdotc.o ijamax.o jgesvd.o jgeev.o jgetrs.o jgetrf.o jlacpy.o ysfrk.o ysysv.o ysytrf.o ysytrs.o ysymm.o ysymv.o ysyr2k.o ytrmm.o ytrtri.o jlacp2.o ysyrk.o jsyrk.o jsysv.o jsytrf.o ystebz.o ystein.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/lib64to32.a -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/lib64to32.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/lib64to32.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/64to32blas' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/64to32blas' -make nwchem.o stubs.o -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -gfortran -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O -I. -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.3.0/build-openmpi'" -DNWCHEM_BRANCH="'7.3.0'" -c -o nwchem.o nwchem.F -gfortran -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O -I. -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.3.0/build-openmpi'" -DNWCHEM_BRANCH="'7.3.0'" -c -o stubs.o stubs.F -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -gfortran -L/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64 -L/usr/lib/aarch64-linux-gnu/openmpi/lib -o /build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol -lnwcutil -lga-openmpi -lscalapack-openmpi -llapack -lblas -larmci-openmpi -larmci-openmpi -lperfm -lpeigs_comm -lcons -lbq -lnwcutil -lscalapack-openmpi -l64to32 "-llapack" -lblas -llapack -larmci-openmpi -lpthread -lnwcutil -L/usr/lib/python3.13/config-3.13-aarch64-linux-gnu -lpython3.13 -ldl -lm -L/usr/lib/aarch64-linux-gnu/openmpi/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lhwloc -/bin/rm -f nwchem.o stubs.o -make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -make[2]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util' -Compiling errquit.F... -Compiling util_sgroup.F... -Compiling util_date.c... -Compiling ga_maxelt.F... -Compiling ga_iter_diag.F... -Compiling ga_pcg_min.F... -Compiling ga_orth_vec.F... -Compiling nga_idamax.F... -Compiling ga_ran_fill.F... -Compiling ga_mix.F... -Compiling ga_list.F... -Compiling ga_it_proj.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling ga_screen.F... -Compiling ga_get_diag.F... -Compiling fortchar.c... -ga_iter_diag.F:377:72: - - 377 | end - | ^ -Warning: 'converged' may be used uninitialized [-Wmaybe-uninitialized] -ga_iter_diag.F:83:15: - - 83 | logical converged - | ^~~~~~~~~ -note: 'converged' was declared here -Compiling seq_output.F... -Compiling ga_mat2col.F... -Compiling util_ch_brd.F... -Compiling two_ind_trn.F... -Compiling util_pname.F... -fortchar.c: In function 'fcrcv_': -fortchar.c:80:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] - 80 | } while ( clength == lenbuf && cstring[clength] != '\0'); - | ~~~~~~~^~~~~~~~~ -fortchar.c:68:10: note: while referencing 'cstring' - 68 | char cstring[FC_MAXLEN]; - | ^~~~~~~ -Compiling util_version.F... -Compiling util_module_avail.F... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_nwchem_version.F... -util_ch_brd.F:35:42: - - 31 | call ga_brdcst(type, ls, mitob1, origin) - | 2 -...... - 35 | if (ls .gt. 0) call ga_brdcst(type, c, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mk_fit_xf.F... -Compiling int_2c_ga.F... -Compiling ma_solve.F... -Compiling ga_local_mdot.F... -Compiling ga_trace_dg.F... -Compiling util_file_name.F... -Compiling util_rtdb_speak.F... -Compiling util_file_copy.c... -Compiling util_file_unlink.c... -Compiling util_system.c... -mk_fit_xf.F:95:10: - - 95 | If (Type .eq. 1) then - | ^ -Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -mk_fit_xf.F:62:20: - - 62 | Integer NBF, Type, G_Tmp, G_S - | ^~~~ -note: 'type' was declared here -mk_fit_xf.F:206:23: - - 206 | If (DoSplit .AND. Type .eq. 1) then - | ^ -Warning: 'dosplit' may be used uninitialized [-Wmaybe-uninitialized] -mk_fit_xf.F:61:23: - - 61 | Logical Status, DoSplit - | ^~~~~~~ -note: 'dosplit' was declared here -Compiling util_sleep.c... -Compiling util_rtdb_state.F... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling ecce_print.c... -util_system.c: In function 'util_system_': -util_file_copy.c: In function 'util_file_parallel_copy': -util_file_copy.c:74:34: warning: unused variable 'msgbuf' [-Wunused-variable] - 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~ -util_file_copy.c:74:22: warning: unused variable 'msgnread' [-Wunused-variable] - 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~~~ -util_system.c:22:12: warning: unused variable 'Siginit' [-Wunused-variable] - 22 | void (*Siginit)(); - | ^~~~~~~ -util_system.c:21:9: warning: unused variable 'i' [-Wunused-variable] - 21 | int i; - | ^ -Compiling util_job.F... -Compiling util_getenv.F... -Compiling util_md.F... -Compiling util_wall_remain.c... -Compiling ga_normf.F... -Compiling corr_mk_ref.F... -Compiling nw_inp_from_file.F... -Compiling bgj.F... -Compiling movecs_ecce.F... -Compiling get_density.F... -Compiling moeig_read.F... -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 122 | call ecce_print1(csym, mt_int, sym, nmo) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -nw_inp_from_file.F:46:72: - - 46 | end - | ^ -Warning: '__result_nw_inp_from_characte' may be used uninitialized [-Wmaybe-uninitialized] -nw_inp_from_file.F:1:44: - - 1 | logical function nw_inp_from_character(rtdb, string) - | ^ -note: '__result_nw_inp_from_characte' was declared here -Compiling util_debug.c... -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling ga_it2.F... -corr_mk_ref.F:384:14: - - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ga_lkain_ext.F... -Compiling freeze_input.F... -moeig_read.F:69:45: - - 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 - 68 | if (ok .eq. 1) then - 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -freeze_input.F:83:51: - - 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) - | 2 -...... - 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ga_extra.F... -util_md.F:118:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:184:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 184 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:257:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:323:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling util_test.F... -Compiling util_ga_test.F... -Compiling util.c... -Compiling util_patch_test.F... -Compiling util_ndim_test.F... -Compiling util_perf_test.F... -Compiling util_test_lu.F... -ga_it2.F:969:55: - - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -...... - 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:993:51: - - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 -...... - 993 | $ call ga_get(g_c, 1, nsub-1, 1, 1, zc, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:994:32: - - 988 | call ga_brdcst(1, c, mdtob_nsub1, 0) - | 2 -...... - 994 | call ga_brdcst(1, zc, 2*mdtob_nsub1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:1022:36: - - 1009 | call ga_add_patch( c(isub), g_y, 1, n, isub, isub, - | 2 -...... - 1022 | call ga_add_patch( zc(isub), g_y, 1, n, isub, isub, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:1039:35: - - 923 | call ga_scale(g_delta, mone) - | 2 -...... - 1039 | call ga_scale(g_delta, trust/rmax) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_it2.F:124:53: - - 124 | call ga_get(g_x, i, i, ivec, ivec, x, 1) - | 1 -...... - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:126:53: - - 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) - | 1 -...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1286:55: - - 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol - | 2 -...... - 1286 | if (.not.rtdb_get(rtdb,'solver:restart',mt_int,1,restr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ga_it2.F:189:41: - - 189 | call ga_put(g_a, i, i, i, i, 0.5*dble(i), 1) - | 1 -...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1324:60: - - 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_patch_test.F:626:42: - - 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 1 -...... - 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:629:38: - - 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 1 -...... - 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:649:33: - - 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 1 -...... - 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:785:60: - - 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 1 -...... - 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:821:24: - - 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 1 -...... - 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:822:25: - - 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 1 -...... - 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:403:36: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -util_patch_test.F:403:41: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling util_test_eig.F... -ga_extra.F:52:47: - - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 -...... - 52 | call ga_get(g_a, i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_dra_test.F... -util_ga_test.F:1198:35: - - 1198 | call ga_get(g_a, 1, n, 1, n, b, n) - | 1 -...... - 1560 | call ga_get(g_a, 1, n, 1, n, b, n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:1232:52: - - 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 1 -...... - 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:891:52: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:891:68: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:975:25: - - 975 | call ga_scale(g_a, factor) - | 1 -...... - 1818 | call ga_scale(g_a, 0.123) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1012:29: - - 1012 | call ga_gather(g_a, v, iv, jv, m) - | 1 -...... - 1870 | call ga_gather(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1044:30: - - 1044 | call ga_scatter(g_a, v, iv, jv, m) - | 1 -...... - 1903 | call ga_scatter(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:18: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:38: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:18: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:26: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_eaf_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... -Compiling util_xyz.F... -Compiling util_mpinap.c... -util_eaf_test.F:371:30: - - 190 | $ DMAP(iter), - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:371:38: - - 191 | $ buf(1), buf_sz)) - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_eaf_test.F:387:29: - - 219 | $ DMAP(iter), - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:387:37: - - 220 | $ buf2(1), buf_sz)) - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ga_lkain_2cpl3.F:111:34: - - 95 | & converge_precond)) - | 2 -...... - 111 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ga_lkain_2cpl3.F:1259:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1259 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1275:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1275 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1301:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1301 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... -Compiling util_mygabcast.c... -Compiling util_getppn.c... -Compiling util_fadvise.c... -Compiling util_scalapack_info.F... -Compiling ga_conjg.F... -Compiling nwmolden.F... -Compiling ao_1prdm_read.F... -Compiling ao_1prdm_write.F... -Compiling util_strips.F... -Compiling util_poltensor.F... -ga_lkain_2cpl3.F:1025:14: - - 1025 | if (debug1) then - | ^ -Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] -ga_lkain_2cpl3.F:602:15: - - 602 | logical debug1 - | ^~~~~~ -note: 'debug1' was declared here -Compiling util_mygop.F... -Compiling util_isnan.c... -Compiling util_gpu_affinity.F... -Compiling util_scalapack.F... -Compiling util_checkmpirun.c... -Compiling linux_printaff.c... -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util' -Making all in md5 -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' -util_md.F:852:72: - - 852 | b=a(i,k) - | ^ -Warning: 'i' may be used uninitialized [-Wmaybe-uninitialized] -util_md.F:824:20: - - 824 | integer idim,i,j,k,l,m - | ^ -note: 'i' was declared here -util_md.F:852:72: - - 852 | b=a(i,k) - | ^ -Warning: 'k' may be used uninitialized [-Wmaybe-uninitialized] -util_md.F:824:24: - - 824 | integer idim,i,j,k,l,m - | ^ -note: 'k' was declared here -ga_lkain_2cpl3_ext.F:5289:72: - - 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -ga_lkain_2cpl3_ext.F:5297:72: - - 5297 | call errquit('getdiffs_Az1z1: failed nsub lt 6') - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -ga_lkain_2cpl3_ext.F:2495:44: - - 2495 | call ga_get(g_xr1,1,n2,ivec,ivec,dbl_mb(k_x),1) - | 1 -...... - 5811 | call ga_get(g_b,i,i,1,nvec,dcpl_mb(k_z),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:2363:53: - - 2363 | call ga_put(g_Ax1,idat ,idat ,ivec1,ivec1,val_re,1) - | 1 -...... - 6197 | call ga_put(g_a,i,i,j,j,number,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:6128:27: - - 5698 | call ga_add_patch(one_cmplx,g_zr1,1,n1,1,nvec, - | 2 -...... - 6128 | call ga_add_patch(one,g_xr1 ,m1,m2,1,nvec, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:6129:27: - - 5699 | $ one_cmplx,g_z1 ,1,n1,p1,p2, - | 2 -...... - 6129 | $ one,g_x(ipm),1 ,n ,1,nvec, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:123:34: - - 107 | & converge_precond)) - | 2 -...... - 123 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling md5wrap.c... -Compiling ga_matpow.F... -Compiling util_pack.F... -Compiling mabyte_fill.F... -Compiling ga_it_lsolve.F... -Compiling ga_it_orth.F... -Compiling ga_orthog.F... -Compiling util_jacobi.F... -md5wrap.c: In function 'checksum_update': -md5wrap.c:61:25: warning: passing argument 2 of 'MD5Update' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 61 | MD5Update(&context, buf, (unsigned int) len); - | ^~~ -In file included from md5wrap.c:4: -md5.h:38:28: note: expected 'unsigned char *' but argument is of type 'const void *' - 38 | void MD5Update (MD5_CTX *, unsigned char *, unsigned int); - | ^~~~~~~~~~~~~~~ -md5wrap.c: At top level: -md5wrap.c:109:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] - 109 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) - | ^~~~~~~~~~~~~~~~~~~~~~ -Compiling ga_accback.c... -Compiling ga_asymmetr.c... -util_pack.F:134:28: - - 77 | call ifill(ndo, 0, unpacked(i1-base), 1) - | 2 -...... - 134 | call ifill(ndo, 0, unpacked(i2-base), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' -Compiling util_gnxtval.c... -ga_accback.c: In function 'ga_access_callback_release_': -ga_accback.c:43:6: warning: old-style function definition [-Wold-style-definition] - 43 | void ga_access_callback_release_(g_a, ilo, ihi, jlo, jhi, - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~ -ga_accback.c: In function 'nga_access_callback_release_': -ga_accback.c:78:6: warning: old-style function definition [-Wold-style-definition] - 78 | void nga_access_callback_release_(g_a, ilo, ihi, - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -ga_it_lsolve.F:235:72: - - 235 | convg_ratio = rnorm/rnorm_prev - | ^ -Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] -ga_it_lsolve.F:77:31: - - 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio - | ^~~~~~~~~~ -note: 'rnorm_prev' was declared here -Compiling nxtask.F... -Compiling util_mirror.F... -Compiling ga_copy_dz.F... -Compiling util_eri_cholesky.F... -Compiling util_test_cholesky.F... -Compiling util_sillysort.F... -nxtask.F:125:72: - - 125 | end - | ^ -Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -nxtask.F:36:30: - - 36 | integer function nxtask0(nproc, ichunk, skipfirst) - | ^ -note: '__result_nxtask0' was declared here -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -util_mirror.F:24:23: - - 24 | call nga_inquire(g_a, type, ndim, dims) - | 1 -...... - 85 | call nga_inquire(g_a, type, ndim, dims) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_talker.c... -util_talker.c: In function 'util_talker_': -util_talker.c:88:76: warning: '%s' directive output may be truncated writing up to 255 bytes into a region of size 99 [-Wformat-truncation=] - 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", - | ^~ - 89 | addr_name_buf); - | ~~~~~~~~~~~~~ -util_talker.c:88:9: note: 'snprintf' output between 10 and 265 bytes into a destination of size 108 - 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 89 | addr_name_buf); - | ~~~~~~~~~~~~~~ -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a errquit.o util_sgroup.o util_date.o ga_iter_diag.o ga_maxelt.o nga_idamax.o ga_pcg_min.o ga_orth_vec.o ga_ran_fill.o ga_mix.o ga_list.o ga_it_proj.o ga_screen.o ga_get_diag.o fortchar.o seq_output.o ga_mat2col.o util_ch_brd.o two_ind_trn.o util_pname.o util_module_avail.o util_version.o util_nwchem_version.o mk_fit_xf.o int_2c_ga.o ma_solve.o ga_local_mdot.o ga_trace_dg.o util_file_name.o util_rtdb_speak.o util_file_copy.o util_file_unlink.o util_system.o util_sleep.o util_rtdb_state.o ecce_print.o util_job.o util_getenv.o util_md.o util_wall_remain.o ga_normf.o corr_mk_ref.o nw_inp_from_file.o bgj.o movecs_ecce.o get_density.o moeig_read.o util_file_copy.o util_debug.o ga_it2.o ga_lkain_ext.o freeze_input.o ga_extra.o util_test.o util_ga_test.o util.o util_patch_test.o util_ndim_test.o util_perf_test.o util_test_lu.o util_test_eig.o util_dra_test.o util_eaf_test.o util_sf_test.o ga_lkain_2cpl3.o util_io.o util_xyz.o util_mpinap.o ga_lkain_2cpl3_ext.o util_dgeev.o util_mygabcast.o util_getppn.o util_fadvise.o util_scalapack_info.o ga_conjg.o nwmolden.o ao_1prdm_read.o ao_1prdm_write.o util_strips.o util_poltensor.o util_mygop.o util_isnan.o util_gpu_affinity.o util_scalapack.o util_checkmpirun.o linux_printaff.o ga_matpow.o util_pack.o mabyte_fill.o ga_it_lsolve.o ga_it_orth.o ga_orthog.o util_jacobi.o ga_accback.o ga_asymmetr.o util_gnxtval.o nxtask.o util_mirror.o ga_copy_dz.o util_eri_cholesky.o util_test_cholesky.o util_sillysort.o util_talker.o -echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.a -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util' -make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util' -make[2]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -make nwchem.o stubs.o -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -gfortran -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O -I. -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.3.0/build-openmpi'" -DNWCHEM_BRANCH="'7.3.0'" -c -o nwchem.o nwchem.F -gfortran -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O -I. -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.3.0/build-openmpi'" -DNWCHEM_BRANCH="'7.3.0'" -c -o stubs.o stubs.F -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -gfortran -L/build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64 -L/usr/lib/aarch64-linux-gnu/openmpi/lib -o /build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol -lnwcutil -lga-openmpi -lscalapack-openmpi -llapack -lblas -larmci-openmpi -larmci-openmpi -lperfm -lpeigs_comm -lcons -lbq -lnwcutil -lscalapack-openmpi -l64to32 "-llapack" -lblas -llapack -larmci-openmpi -lpthread -lnwcutil -L/usr/lib/python3.13/config-3.13-aarch64-linux-gnu -lpython3.13 -ldl -lm -L/usr/lib/aarch64-linux-gnu/openmpi/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lhwloc -make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -make[2]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 -test -d /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64 -test -d /build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64 -./util/util_nwchem_version.bash -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -rm -f 64_to_32 -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -for dir in include basis geom inp input pstat rtdb task symmetry util perfm bq cons peigs_comm NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol 64to32blas; do \ - make SKIP_COMPILERS=1 QUICK_BUILD=1 -C $dir 32_to_64 || exit 1 ; \ -done -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/include' -Nothing to be done -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/include' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/basis' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 bas_blas.F bas_blasP.F basis.F -converting bas_blas.F to 64-bit integers for BLAS/LAPACK -converting bas_blasP.F to 64-bit integers for BLAS/LAPACK -converting basis.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/basis' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/geom' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 geom.F geom_input.F geom_print_ecce.F geom_hnd.F geom_3d.F geom_getsym.F geom_2d.F geom_driver_utils.F -converting geom.F to 64-bit integers for BLAS/LAPACK -converting geom_input.F to 64-bit integers for BLAS/LAPACK -converting geom_print_ecce.F to 64-bit integers for BLAS/LAPACK -converting geom_hnd.F to 64-bit integers for BLAS/LAPACK -converting geom_3d.F to 64-bit integers for BLAS/LAPACK -converting geom_getsym.F to 64-bit integers for BLAS/LAPACK -converting geom_2d.F to 64-bit integers for BLAS/LAPACK -converting geom_driver_utils.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/geom' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/inp' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/inp' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/input' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/input' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/pstat' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/pstat' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rtdb' -Making 32_to_64 in hdbm -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rtdb/hdbm' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rtdb/hdbm' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rtdb' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/task' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 task_num_grad.F task_bsse.F -converting task_num_grad.F to 64-bit integers for BLAS/LAPACK -converting task_bsse.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/task' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/symmetry' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 sym_bs_irrep.F sym_g_sym.F sym_geom_prj.F sym_mo_adapt.F sym_op_clsfy.F sym_op_mtab.F sym_put_geom.F dosymops.F sym_abelian.F sym_bs_ir_id.F -converting sym_bs_irrep.F to 64-bit integers for BLAS/LAPACK -converting sym_g_sym.F to 64-bit integers for BLAS/LAPACK -converting sym_geom_prj.F to 64-bit integers for BLAS/LAPACK -converting sym_mo_adapt.F to 64-bit integers for BLAS/LAPACK -converting sym_op_clsfy.F to 64-bit integers for BLAS/LAPACK -converting sym_op_mtab.F to 64-bit integers for BLAS/LAPACK -converting sym_put_geom.F to 64-bit integers for BLAS/LAPACK -converting dosymops.F to 64-bit integers for BLAS/LAPACK -converting sym_abelian.F to 64-bit integers for BLAS/LAPACK -converting sym_bs_ir_id.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/symmetry' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util' -Making 32_to_64 in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F util_test_cholesky.F dfill.F ga_lkain_2cpl3_ext.F ga_it2.F util_poltensor.F util_dpofa.F util_dgedi.F ma_solve.F zfill.f util_memcpy.c -converting util.fh to 64-bit integers for BLAS/LAPACK -converting ga_it_lsolve.F to 64-bit integers for BLAS/LAPACK -converting ga_maxelt.F to 64-bit integers for BLAS/LAPACK -converting ga_mix.F to 64-bit integers for BLAS/LAPACK -converting ga_iter_diag.F to 64-bit integers for BLAS/LAPACK -converting ga_orthog.F to 64-bit integers for BLAS/LAPACK -converting dabsmax.F to 64-bit integers for BLAS/LAPACK -converting ga_normf.F to 64-bit integers for BLAS/LAPACK -converting corr_mk_ref.F to 64-bit integers for BLAS/LAPACK -converting ga_it2.F to 64-bit integers for BLAS/LAPACK -converting ga_lkain_ext.F to 64-bit integers for BLAS/LAPACK -converting util_file_name.F to 64-bit integers for BLAS/LAPACK -converting dgefa.f to 64-bit integers for BLAS/LAPACK -converting util_patch_test.F to 64-bit integers for BLAS/LAPACK -converting stpr_sjacobi.F to 64-bit integers for BLAS/LAPACK -converting util_dgeev.F to 64-bit integers for BLAS/LAPACK -converting util_test_cholesky.F to 64-bit integers for BLAS/LAPACK -converting dfill.F to 64-bit integers for BLAS/LAPACK -converting ga_lkain_2cpl3_ext.F to 64-bit integers for BLAS/LAPACK -converting ga_it2.F to 64-bit integers for BLAS/LAPACK -converting util_poltensor.F to 64-bit integers for BLAS/LAPACK -converting util_dpofa.F to 64-bit integers for BLAS/LAPACK -converting util_dgedi.F to 64-bit integers for BLAS/LAPACK -converting ma_solve.F to 64-bit integers for BLAS/LAPACK -converting zfill.f to 64-bit integers for BLAS/LAPACK -converting util_memcpy.c to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bq' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 bq_input.F -converting bq_input.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bq' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cons' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cons_data.F -converting cons_data.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cons' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/peigs_comm' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/peigs_comm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints' -Making 32_to_64 in simint -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/simint' -Making 32_to_64 in module -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/simint/module' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/simint/module' -Making 32_to_64 in source -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/simint/source' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/simint/source' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/simint' -Making 32_to_64 in api -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/api' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 int_1e3ov.F int_hf1sp.F int_lgen1e.F intb_2e4c.F intbd_2e4c.F intd_1e3ov.F intd_1eh1.F intd_2e2c.F intd_2e4c.F intd_mpolel.F intp_txyz.F intpd_mpolel.F intbdd_2e4c.F int_2e4c.F intdd_2e2c.F intdd_2e3c.F intd_2e3c.F intdd_2e4c.F intd_1epot.F intd_1epot_cosmo.F intpd_1eov.F intpd_2e3c.F intpd_1eke.F intpd_2e2c.F intpd_2e3ct.F -converting int_1e3ov.F to 64-bit integers for BLAS/LAPACK -converting int_hf1sp.F to 64-bit integers for BLAS/LAPACK -converting int_lgen1e.F to 64-bit integers for BLAS/LAPACK -converting intb_2e4c.F to 64-bit integers for BLAS/LAPACK -converting intbd_2e4c.F to 64-bit integers for BLAS/LAPACK -converting intd_1e3ov.F to 64-bit integers for BLAS/LAPACK -converting intd_1eh1.F to 64-bit integers for BLAS/LAPACK -converting intd_2e2c.F to 64-bit integers for BLAS/LAPACK -converting intd_2e4c.F to 64-bit integers for BLAS/LAPACK -converting intd_mpolel.F to 64-bit integers for BLAS/LAPACK -converting intp_txyz.F to 64-bit integers for BLAS/LAPACK -converting intpd_mpolel.F to 64-bit integers for BLAS/LAPACK -converting intbdd_2e4c.F to 64-bit integers for BLAS/LAPACK -converting int_2e4c.F to 64-bit integers for BLAS/LAPACK -converting intdd_2e2c.F to 64-bit integers for BLAS/LAPACK -converting intdd_2e3c.F to 64-bit integers for BLAS/LAPACK -converting intd_2e3c.F to 64-bit integers for BLAS/LAPACK -converting intdd_2e4c.F to 64-bit integers for BLAS/LAPACK -converting intd_1epot.F to 64-bit integers for BLAS/LAPACK -converting intd_1epot_cosmo.F to 64-bit integers for BLAS/LAPACK -converting intpd_1eov.F to 64-bit integers for BLAS/LAPACK -converting intpd_2e3c.F to 64-bit integers for BLAS/LAPACK -converting intpd_1eke.F to 64-bit integers for BLAS/LAPACK -converting intpd_2e2c.F to 64-bit integers for BLAS/LAPACK -converting intpd_2e3ct.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/api' -Making 32_to_64 in int -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/int' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 hf2oi.f hfkei.f hfnai.f hfnai_er.F hf2.F igamma.F hferi.F hf1.F hf1mke3.f -converting hf2oi.f to 64-bit integers for BLAS/LAPACK -converting hfkei.f to 64-bit integers for BLAS/LAPACK -converting hfnai.f to 64-bit integers for BLAS/LAPACK -converting hfnai_er.F to 64-bit integers for BLAS/LAPACK -converting hf2.F to 64-bit integers for BLAS/LAPACK -converting igamma.F to 64-bit integers for BLAS/LAPACK -converting hferi.F to 64-bit integers for BLAS/LAPACK -converting hf1.F to 64-bit integers for BLAS/LAPACK -converting hf1mke3.f to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/int' -Making 32_to_64 in auxil -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/auxil' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 int_spcart.F spherical.F xlm_norm.F xlmcoeff.F int_norm_2c.F int_spcart2.F -converting int_spcart.F to 64-bit integers for BLAS/LAPACK -converting spherical.F to 64-bit integers for BLAS/LAPACK -converting xlm_norm.F to 64-bit integers for BLAS/LAPACK -converting xlmcoeff.F to 64-bit integers for BLAS/LAPACK -converting int_norm_2c.F to 64-bit integers for BLAS/LAPACK -converting int_spcart2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/auxil' -Making 32_to_64 in ints_sp -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/ints_sp' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 sp1111.F -converting sp1111.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/ints_sp' -Making 32_to_64 in deriv -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/deriv' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 hf1PRtoAB.f hf1d.F hf2PRtoAB.f hf2QStoCD.f hf2d.F hf2d_2a.F hf2d_2a2b.F hf2d_2b.F hf2d_3a.F hf2d_3a2b.F hfd3oi.F hf2d_all.F hfderi.F hf1d_cosmo.F -converting hf1PRtoAB.f to 64-bit integers for BLAS/LAPACK -converting hf1d.F to 64-bit integers for BLAS/LAPACK -converting hf2PRtoAB.f to 64-bit integers for BLAS/LAPACK -converting hf2QStoCD.f to 64-bit integers for BLAS/LAPACK -converting hf2d.F to 64-bit integers for BLAS/LAPACK -converting hf2d_2a.F to 64-bit integers for BLAS/LAPACK -converting hf2d_2a2b.F to 64-bit integers for BLAS/LAPACK -converting hf2d_2b.F to 64-bit integers for BLAS/LAPACK -converting hf2d_3a.F to 64-bit integers for BLAS/LAPACK -converting hf2d_3a2b.F to 64-bit integers for BLAS/LAPACK -converting hfd3oi.F to 64-bit integers for BLAS/LAPACK -converting hf2d_all.F to 64-bit integers for BLAS/LAPACK -converting hfderi.F to 64-bit integers for BLAS/LAPACK -converting hf1d_cosmo.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/deriv' -Making 32_to_64 in texas -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/texas' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 amshift.F big_service.F trobsa.F getmem.F -converting amshift.F to 64-bit integers for BLAS/LAPACK -converting big_service.F to 64-bit integers for BLAS/LAPACK -converting trobsa.F to 64-bit integers for BLAS/LAPACK -converting getmem.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/texas' -Making 32_to_64 in ecp -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/ecp' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ecp_bess_pow.f ecp_cart_xpd.F ecp_cstrans.F ecp_grad_a.F ecp_grad_b.F ecp_gradient.F ecp_hessian.F ecp_int0.F ecp_int1.F ecp_int2.F ecp_integral.F ecp_local0.F ecp_local1.F ecp_local2.F ecp_locint1.F ecp_radint0.F ecp_radint1.F ecp_radint2.F ecp_s2ccoef.f ecp_so_ang.F ecp_t1_Q0asy.F ecp_t1_Q3asy.F ecp_t1_Q0pow.F ecp_t1_Q1pow.F ecp_t1_Q3pow.F ecp_t2_p0pow.F ecp_t2_p1pow.F ecp_t2_p3pow.F ecp_t2_p4pow.F ecp_skipint.F int_ecp.F -converting ecp_bess_pow.f to 64-bit integers for BLAS/LAPACK -converting ecp_cart_xpd.F to 64-bit integers for BLAS/LAPACK -converting ecp_cstrans.F to 64-bit integers for BLAS/LAPACK -converting ecp_grad_a.F to 64-bit integers for BLAS/LAPACK -converting ecp_grad_b.F to 64-bit integers for BLAS/LAPACK -converting ecp_gradient.F to 64-bit integers for BLAS/LAPACK -converting ecp_hessian.F to 64-bit integers for BLAS/LAPACK -converting ecp_int0.F to 64-bit integers for BLAS/LAPACK -converting ecp_int1.F to 64-bit integers for BLAS/LAPACK -converting ecp_int2.F to 64-bit integers for BLAS/LAPACK -converting ecp_integral.F to 64-bit integers for BLAS/LAPACK -converting ecp_local0.F to 64-bit integers for BLAS/LAPACK -converting ecp_local1.F to 64-bit integers for BLAS/LAPACK -converting ecp_local2.F to 64-bit integers for BLAS/LAPACK -converting ecp_locint1.F to 64-bit integers for BLAS/LAPACK -converting ecp_radint0.F to 64-bit integers for BLAS/LAPACK -converting ecp_radint1.F to 64-bit integers for BLAS/LAPACK -converting ecp_radint2.F to 64-bit integers for BLAS/LAPACK -converting ecp_s2ccoef.f to 64-bit integers for BLAS/LAPACK -converting ecp_so_ang.F to 64-bit integers for BLAS/LAPACK -converting ecp_t1_Q0asy.F to 64-bit integers for BLAS/LAPACK -converting ecp_t1_Q3asy.F to 64-bit integers for BLAS/LAPACK -converting ecp_t1_Q0pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t1_Q1pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t1_Q3pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t2_p0pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t2_p1pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t2_p3pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t2_p4pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_skipint.F to 64-bit integers for BLAS/LAPACK -converting int_ecp.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/ecp' -Making 32_to_64 in hondo -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/hondo' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 hnd_stvint.F hnd_stvintd.F hnd_stvintdd.F hnd_elfder.F hnd_pso.F hnd_ops.F hnd_dso.F hnd_giaoh11.F hnd_giaoh01.F hnd_giaotv10.F hnd_giaobq10.F hnd_giaol10.F hnd_giaos10.F hnd_giaos100.F hnd_vstat.F hnd_veloc.F hnd_dipder.F hnd_angmom.F hnd_dipvel.F hnd_giahnd.F -converting hnd_stvint.F to 64-bit integers for BLAS/LAPACK -converting hnd_stvintd.F to 64-bit integers for BLAS/LAPACK -converting hnd_stvintdd.F to 64-bit integers for BLAS/LAPACK -converting hnd_elfder.F to 64-bit integers for BLAS/LAPACK -converting hnd_pso.F to 64-bit integers for BLAS/LAPACK -converting hnd_ops.F to 64-bit integers for BLAS/LAPACK -converting hnd_dso.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaoh11.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaoh01.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaotv10.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaobq10.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaol10.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaos10.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaos100.F to 64-bit integers for BLAS/LAPACK -converting hnd_vstat.F to 64-bit integers for BLAS/LAPACK -converting hnd_veloc.F to 64-bit integers for BLAS/LAPACK -converting hnd_dipder.F to 64-bit integers for BLAS/LAPACK -converting hnd_angmom.F to 64-bit integers for BLAS/LAPACK -converting hnd_dipvel.F to 64-bit integers for BLAS/LAPACK -converting hnd_giahnd.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/hondo' -Making 32_to_64 in rel -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/rel' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 rel_onel.F rel_oneld.F rel_mpole.F rel_2e4c_sf.F rel_LLSS.F rel_SSLL.F rel_SSSS.F rel_2e4cd_sf.F rel_LLSSd.F rel_SSLLd.F rel_SSSSd.F rel_pot.F rel_oneld_cosmo.F rel_pot2.F -converting rel_onel.F to 64-bit integers for BLAS/LAPACK -converting rel_oneld.F to 64-bit integers for BLAS/LAPACK -converting rel_mpole.F to 64-bit integers for BLAS/LAPACK -converting rel_2e4c_sf.F to 64-bit integers for BLAS/LAPACK -converting rel_LLSS.F to 64-bit integers for BLAS/LAPACK -converting rel_SSLL.F to 64-bit integers for BLAS/LAPACK -converting rel_SSSS.F to 64-bit integers for BLAS/LAPACK -converting rel_2e4cd_sf.F to 64-bit integers for BLAS/LAPACK -converting rel_LLSSd.F to 64-bit integers for BLAS/LAPACK -converting rel_SSLLd.F to 64-bit integers for BLAS/LAPACK -converting rel_SSSSd.F to 64-bit integers for BLAS/LAPACK -converting rel_pot.F to 64-bit integers for BLAS/LAPACK -converting rel_oneld_cosmo.F to 64-bit integers for BLAS/LAPACK -converting rel_pot2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/rel' -Making 32_to_64 in dk -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/dk' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 int_1edk_ga.F int_1edkso_ga.F -converting int_1edk_ga.F to 64-bit integers for BLAS/LAPACK -converting int_1edkso_ga.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/dk' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/atomscf' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 atomd.F atscf_atscf.F atscf_ecp.F -converting atomd.F to 64-bit integers for BLAS/LAPACK -converting atscf_atscf.F to 64-bit integers for BLAS/LAPACK -converting atscf_ecp.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/atomscf' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf' -Making 32_to_64 in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf/fast' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F cheby.F -converting potential.F to 64-bit integers for BLAS/LAPACK -converting pot_shell.F to 64-bit integers for BLAS/LAPACK -converting fmm.F to 64-bit integers for BLAS/LAPACK -converting newfmm.F to 64-bit integers for BLAS/LAPACK -converting testfmm.F to 64-bit integers for BLAS/LAPACK -converting cart_trans.F to 64-bit integers for BLAS/LAPACK -converting xlm_poles.F to 64-bit integers for BLAS/LAPACK -converting fastj.F to 64-bit integers for BLAS/LAPACK -converting solver.F to 64-bit integers for BLAS/LAPACK -converting cheby.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf/fast' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ao_fock_2e.F ao_replicated.F fock_2e_file.F fock_2e_slab.F int2e_file.F movecs_lock.F movecs_phase.F riscf_fock.F riscf_trans.F rohf_diis.F rohf_k2cf.F scf_movecs.F scf_vec_guess.F uhf.F movecs_frag.F localize.F fock_2e.F fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F -converting ao_fock_2e.F to 64-bit integers for BLAS/LAPACK -converting ao_replicated.F to 64-bit integers for BLAS/LAPACK -converting fock_2e_file.F to 64-bit integers for BLAS/LAPACK -converting fock_2e_slab.F to 64-bit integers for BLAS/LAPACK -converting int2e_file.F to 64-bit integers for BLAS/LAPACK -converting movecs_lock.F to 64-bit integers for BLAS/LAPACK -converting movecs_phase.F to 64-bit integers for BLAS/LAPACK -converting riscf_fock.F to 64-bit integers for BLAS/LAPACK -converting riscf_trans.F to 64-bit integers for BLAS/LAPACK -converting rohf_diis.F to 64-bit integers for BLAS/LAPACK -converting rohf_k2cf.F to 64-bit integers for BLAS/LAPACK -converting scf_movecs.F to 64-bit integers for BLAS/LAPACK -converting scf_vec_guess.F to 64-bit integers for BLAS/LAPACK -converting uhf.F to 64-bit integers for BLAS/LAPACK -converting movecs_frag.F to 64-bit integers for BLAS/LAPACK -converting localize.F to 64-bit integers for BLAS/LAPACK -converting fock_2e.F to 64-bit integers for BLAS/LAPACK -converting fock_2e_cam.F to 64-bit integers for BLAS/LAPACK -converting int_1e_ga.F to 64-bit integers for BLAS/LAPACK -converting movecs_rotate.F to 64-bit integers for BLAS/LAPACK -converting vectors.F to 64-bit integers for BLAS/LAPACK -converting ga_get2eri.F to 64-bit integers for BLAS/LAPACK -converting cosmo_fock.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gradients' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 grad2.F ga_reorder.F grad_dens.F -converting grad2.F to 64-bit integers for BLAS/LAPACK -converting ga_reorder.F to 64-bit integers for BLAS/LAPACK -converting grad_dens.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gradients' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/moints' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 moints_2x.F moints_6x.F moints_aux2.F moints_ccsd.F moints_full.F moints_semi.F -converting moints_2x.F to 64-bit integers for BLAS/LAPACK -converting moints_6x.F to 64-bit integers for BLAS/LAPACK -converting moints_aux2.F to 64-bit integers for BLAS/LAPACK -converting moints_ccsd.F to 64-bit integers for BLAS/LAPACK -converting moints_full.F to 64-bit integers for BLAS/LAPACK -converting moints_semi.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/moints' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft' -Making 32_to_64 in include -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/include' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 xc_vwn_a.fh -converting xc_vwn_a.fh to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/include' -Making 32_to_64 in input_dft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/input_dft' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/input_dft' -Making 32_to_64 in scf_dft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/scf_dft' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 dft_mxovl.F diis_bld12.F diis_bsolve.F dft_densm.F dft_swapab.F dft_canorg.F cdft_util.F dft_diagn.F dft_spinflip.F dft_pstat.F -converting dft_mxovl.F to 64-bit integers for BLAS/LAPACK -converting diis_bld12.F to 64-bit integers for BLAS/LAPACK -converting diis_bsolve.F to 64-bit integers for BLAS/LAPACK -converting dft_densm.F to 64-bit integers for BLAS/LAPACK -converting dft_swapab.F to 64-bit integers for BLAS/LAPACK -converting dft_canorg.F to 64-bit integers for BLAS/LAPACK -converting cdft_util.F to 64-bit integers for BLAS/LAPACK -converting dft_diagn.F to 64-bit integers for BLAS/LAPACK -converting dft_spinflip.F to 64-bit integers for BLAS/LAPACK -converting dft_pstat.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/scf_dft' -Making 32_to_64 in scf_dft_cg -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/scf_dft_cg' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/scf_dft_cg' -Making 32_to_64 in so_dft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/so_dft' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 dft_mxovlso.F diis_bld12_so.F diis_bsolve_so.F sym_mo_adapt_so.F sym_op_clsfy_so.F dft_scf_so.F ga_orthog_so.F dft_scf_utils_so.F dft_densmso.F -converting dft_mxovlso.F to 64-bit integers for BLAS/LAPACK -converting diis_bld12_so.F to 64-bit integers for BLAS/LAPACK -converting diis_bsolve_so.F to 64-bit integers for BLAS/LAPACK -converting sym_mo_adapt_so.F to 64-bit integers for BLAS/LAPACK -converting sym_op_clsfy_so.F to 64-bit integers for BLAS/LAPACK -converting dft_scf_so.F to 64-bit integers for BLAS/LAPACK -converting ga_orthog_so.F to 64-bit integers for BLAS/LAPACK -converting dft_scf_utils_so.F to 64-bit integers for BLAS/LAPACK -converting dft_densmso.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/so_dft' -Making 32_to_64 in coulomb -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/coulomb' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 dft_fitcd.F dft_fitvc.F dft_genspm.F dft_3cincor.F dft_get2eri.F -converting dft_fitcd.F to 64-bit integers for BLAS/LAPACK -converting dft_fitvc.F to 64-bit integers for BLAS/LAPACK -converting dft_genspm.F to 64-bit integers for BLAS/LAPACK -converting dft_3cincor.F to 64-bit integers for BLAS/LAPACK -converting dft_get2eri.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/coulomb' -Making 32_to_64 in xc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/xc' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 xc_fitv.F xc_dirac.F xc_bnl.F xc_att_xc.F xc_tabcd.F xc_rhogen.F xc_oep.F xc_sic_pert.F xc_sic.F localize_sic.F xc_eval_basis.F xc_eval_fnl.F xc_fd.F xc_optc.F xc_atomblock.F scat_mat.F xc_replicated.F xc_vdw_main.F xc_vdw_util.F xc_3rd_deriv.F xc_hcth.F ts_tf.F xc_xn12.F xc_util.F xc_tabcd_adft.F xc_rhogen_adft.F xc_getvxc.F xc_lb94.F -converting xc_fitv.F to 64-bit integers for BLAS/LAPACK -converting xc_dirac.F to 64-bit integers for BLAS/LAPACK -converting xc_bnl.F to 64-bit integers for BLAS/LAPACK -converting xc_att_xc.F to 64-bit integers for BLAS/LAPACK -converting xc_tabcd.F to 64-bit integers for BLAS/LAPACK -converting xc_rhogen.F to 64-bit integers for BLAS/LAPACK -converting xc_oep.F to 64-bit integers for BLAS/LAPACK -converting xc_sic_pert.F to 64-bit integers for BLAS/LAPACK -converting xc_sic.F to 64-bit integers for BLAS/LAPACK -converting localize_sic.F to 64-bit integers for BLAS/LAPACK -converting xc_eval_basis.F to 64-bit integers for BLAS/LAPACK -converting xc_eval_fnl.F to 64-bit integers for BLAS/LAPACK -converting xc_fd.F to 64-bit integers for BLAS/LAPACK -converting xc_optc.F to 64-bit integers for BLAS/LAPACK -converting xc_atomblock.F to 64-bit integers for BLAS/LAPACK -converting scat_mat.F to 64-bit integers for BLAS/LAPACK -converting xc_replicated.F to 64-bit integers for BLAS/LAPACK -converting xc_vdw_main.F to 64-bit integers for BLAS/LAPACK -converting xc_vdw_util.F to 64-bit integers for BLAS/LAPACK -converting xc_3rd_deriv.F to 64-bit integers for BLAS/LAPACK -converting xc_hcth.F to 64-bit integers for BLAS/LAPACK -converting ts_tf.F to 64-bit integers for BLAS/LAPACK -converting xc_xn12.F to 64-bit integers for BLAS/LAPACK -converting xc_util.F to 64-bit integers for BLAS/LAPACK -converting xc_tabcd_adft.F to 64-bit integers for BLAS/LAPACK -converting xc_rhogen_adft.F to 64-bit integers for BLAS/LAPACK -converting xc_getvxc.F to 64-bit integers for BLAS/LAPACK -converting xc_lb94.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/xc' -Making 32_to_64 in util -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/util' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ga_chol_seq.F ga_inv_seq.F int_1e_fde.F dft_utilmap.F -converting ga_chol_seq.F to 64-bit integers for BLAS/LAPACK -converting ga_inv_seq.F to 64-bit integers for BLAS/LAPACK -converting int_1e_fde.F to 64-bit integers for BLAS/LAPACK -converting dft_utilmap.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/util' -Making 32_to_64 in grid -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/grid' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 grid_invariant.F grid_beckew.F grid_file.F grid_setspac.F grid_quadv0a.F grid_quadv0b.F grid_quadvw.F grid_tasks.F grid_pscreen.F grid_quadvw1.F grid_xcfit.F grid_sympts.F grid_ssw.F grid_finpts.F grid_ylm.F grid_eaf.F -converting grid_invariant.F to 64-bit integers for BLAS/LAPACK -converting grid_beckew.F to 64-bit integers for BLAS/LAPACK -converting grid_file.F to 64-bit integers for BLAS/LAPACK -converting grid_setspac.F to 64-bit integers for BLAS/LAPACK -converting grid_quadv0a.F to 64-bit integers for BLAS/LAPACK -converting grid_quadv0b.F to 64-bit integers for BLAS/LAPACK -converting grid_quadvw.F to 64-bit integers for BLAS/LAPACK -converting grid_tasks.F to 64-bit integers for BLAS/LAPACK -converting grid_pscreen.F to 64-bit integers for BLAS/LAPACK -converting grid_quadvw1.F to 64-bit integers for BLAS/LAPACK -converting grid_xcfit.F to 64-bit integers for BLAS/LAPACK -converting grid_sympts.F to 64-bit integers for BLAS/LAPACK -converting grid_ssw.F to 64-bit integers for BLAS/LAPACK -converting grid_finpts.F to 64-bit integers for BLAS/LAPACK -converting grid_ylm.F to 64-bit integers for BLAS/LAPACK -converting grid_eaf.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/grid' -Making 32_to_64 in dftgrad -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/dftgrad' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 dftg_cdfit.F dftg_quadv0b.F dftg_wderiv.F j_nucder_gen.F dft_gradients.F dftg_gridv0a.F dftg_gridv0b.F dftg_quadv0b_adft.F -converting dftg_cdfit.F to 64-bit integers for BLAS/LAPACK -converting dftg_quadv0b.F to 64-bit integers for BLAS/LAPACK -converting dftg_wderiv.F to 64-bit integers for BLAS/LAPACK -converting j_nucder_gen.F to 64-bit integers for BLAS/LAPACK -converting dft_gradients.F to 64-bit integers for BLAS/LAPACK -converting dftg_gridv0a.F to 64-bit integers for BLAS/LAPACK -converting dftg_gridv0b.F to 64-bit integers for BLAS/LAPACK -converting dftg_quadv0b_adft.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/dftgrad' -Making 32_to_64 in lr_tddft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 tddft_diagon.F tddft_transfm.F tddft_analysis.F tddft_restart.F tddft_civecs_phase.F tddft_fock_fit.F tddft_memory.F -converting tddft_diagon.F to 64-bit integers for BLAS/LAPACK -converting tddft_transfm.F to 64-bit integers for BLAS/LAPACK -converting tddft_analysis.F to 64-bit integers for BLAS/LAPACK -converting tddft_restart.F to 64-bit integers for BLAS/LAPACK -converting tddft_civecs_phase.F to 64-bit integers for BLAS/LAPACK -converting tddft_fock_fit.F to 64-bit integers for BLAS/LAPACK -converting tddft_memory.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft' -Making 32_to_64 in lr_tddft_grad -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft_grad' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 tddft_grad_gxc.F tddft_grad_compute_w.F tddft_grad_dxcdmat.F tddft_grad_dfxc.F tddft_grad_quadv0b.F tddft_grad_dvxc.F tddft_grad_compute_g.F -converting tddft_grad_gxc.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_compute_w.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_dxcdmat.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_dfxc.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_quadv0b.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_dvxc.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_compute_g.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft_grad' -Making 32_to_64 in zora -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/zora' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 dft_zora_NMR.F dft_zora_EPR-NMR_tools.F zora_tabcd.F dft_zora_EPR.F dft_zora_Hyperfine.F zora_tabcd_EFG.F dft_zora_utils_so.F zora_getv_HFine.F -converting dft_zora_NMR.F to 64-bit integers for BLAS/LAPACK -converting dft_zora_EPR-NMR_tools.F to 64-bit integers for BLAS/LAPACK -converting zora_tabcd.F to 64-bit integers for BLAS/LAPACK -converting dft_zora_EPR.F to 64-bit integers for BLAS/LAPACK -converting dft_zora_Hyperfine.F to 64-bit integers for BLAS/LAPACK -converting zora_tabcd_EFG.F to 64-bit integers for BLAS/LAPACK -converting dft_zora_utils_so.F to 64-bit integers for BLAS/LAPACK -converting zora_getv_HFine.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/zora' -Making 32_to_64 in spec -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/spec' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 dft_polfromsos.F -converting dft_polfromsos.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/spec' -Making 32_to_64 in rt_tddft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft' -Making 32_to_64 in matutils -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/matutils' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 zmat_diag.F zmat_inv.F -converting zmat_diag.F to 64-bit integers for BLAS/LAPACK -converting zmat_inv.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/matutils' -Making 32_to_64 in rtutils -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/rtutils' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/rtutils' -Making 32_to_64 in input -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/input' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/input' -Making 32_to_64 in init -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/init' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/init' -Making 32_to_64 in canorg -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/canorg' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/canorg' -Making 32_to_64 in propagators -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/propagators' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/propagators' -Making 32_to_64 in closedshell -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/closedshell' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/closedshell' -Making 32_to_64 in openshell -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/openshell' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/openshell' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft' -Making 32_to_64 in libxc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/libxc' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 nwchem_libxc_compute.F -converting nwchem_libxc_compute.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/libxc' -Making 32_to_64 in x2c -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/x2c' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/x2c' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rimp2' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 dgecop.F eval_3ci.F rimp2_v_e2.F xf3ci_s12a.F xf3ci_s12b.F -converting dgecop.F to 64-bit integers for BLAS/LAPACK -converting eval_3ci.F to 64-bit integers for BLAS/LAPACK -converting rimp2_v_e2.F to 64-bit integers for BLAS/LAPACK -converting xf3ci_s12a.F to 64-bit integers for BLAS/LAPACK -converting xf3ci_s12b.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rimp2' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/stepper' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 stpr_driver.F stpr_mkstep.F stpr_partit.F stpr_gh_at.F -converting stpr_driver.F to 64-bit integers for BLAS/LAPACK -converting stpr_mkstep.F to 64-bit integers for BLAS/LAPACK -converting stpr_partit.F to 64-bit integers for BLAS/LAPACK -converting stpr_gh_at.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/stepper' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/driver' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 opt_drv.F oniom.F lbfgs.F lbfgs-b.F lbfgs-b_driver.F socket_driver.F -converting opt_drv.F to 64-bit integers for BLAS/LAPACK -converting oniom.F to 64-bit integers for BLAS/LAPACK -converting lbfgs.F to 64-bit integers for BLAS/LAPACK -converting lbfgs-b.F to 64-bit integers for BLAS/LAPACK -converting lbfgs-b_driver.F to 64-bit integers for BLAS/LAPACK -converting socket_driver.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/driver' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim' -Making 32_to_64 in deloc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/deloc' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/deloc' -Making 32_to_64 in mepgs -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/mepgs' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 mepgs_drv.F -converting mepgs_drv.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/mepgs' -Making 32_to_64 in tropt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/tropt' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 tropt_drv.F -converting tropt_drv.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/tropt' -Making 32_to_64 in neb -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/neb' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 neb_drv.F neb_utils.F bead_list.F neb_input.F -converting neb_drv.F to 64-bit integers for BLAS/LAPACK -converting neb_utils.F to 64-bit integers for BLAS/LAPACK -converting bead_list.F to 64-bit integers for BLAS/LAPACK -converting neb_input.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/neb' -Making 32_to_64 in string -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/string' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 string.F string_parallel.F -converting string.F to 64-bit integers for BLAS/LAPACK -converting string_parallel.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/string' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cphf' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cphf' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ccsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccsd_itm.F ccsd_itm_omp.F ccsd_t2pm.F ccsd_iterdrv2.F ccsd_pampt2.F ccsd_pampt3.F ccsd_idx1.F ccsd_idx2.F ccsd_idx34.F ccsd_pdiis.F ccsd_sortmo.F ccsd_trpdrv.F ccsd_trpdrv_omp.F ccsd_trpdrv_omp_mixprec.F moints_trp.F ccsd_zvecs.F ccsd_z2pm.F ccsd_tzinta.F ccsd_tzintb.F ccsd_zsig1.F ccsd_zsig2.F ccden_interm2.F ccden_1pdm.F geaxpy.F ccsd_mktau_ga.F ccden_2pdmb.F aoccsd2.F ccsd_fsig1.F ccsd_fsig2.F ccsd_trpdrv_offload.F ccsd_trpdrv_openacc.F ccsd_trpdrv_openmp_imax.F moints_trp.F -converting ccsd_itm.F to 64-bit integers for BLAS/LAPACK -converting ccsd_itm_omp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t2pm.F to 64-bit integers for BLAS/LAPACK -converting ccsd_iterdrv2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_pampt2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_pampt3.F to 64-bit integers for BLAS/LAPACK -converting ccsd_idx1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_idx2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_idx34.F to 64-bit integers for BLAS/LAPACK -converting ccsd_pdiis.F to 64-bit integers for BLAS/LAPACK -converting ccsd_sortmo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv_omp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv_omp_mixprec.F to 64-bit integers for BLAS/LAPACK -converting moints_trp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_zvecs.F to 64-bit integers for BLAS/LAPACK -converting ccsd_z2pm.F to 64-bit integers for BLAS/LAPACK -converting ccsd_tzinta.F to 64-bit integers for BLAS/LAPACK -converting ccsd_tzintb.F to 64-bit integers for BLAS/LAPACK -converting ccsd_zsig1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_zsig2.F to 64-bit integers for BLAS/LAPACK -converting ccden_interm2.F to 64-bit integers for BLAS/LAPACK -converting ccden_1pdm.F to 64-bit integers for BLAS/LAPACK -converting geaxpy.F to 64-bit integers for BLAS/LAPACK -converting ccsd_mktau_ga.F to 64-bit integers for BLAS/LAPACK -converting ccden_2pdmb.F to 64-bit integers for BLAS/LAPACK -converting aoccsd2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_fsig1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_fsig2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv_offload.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv_openacc.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv_openmp_imax.F to 64-bit integers for BLAS/LAPACK -converting moints_trp.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ccsd' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/vib' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 vib_eckart.F vib_hmass.F vib_intense.F vib_nmass.F vib_tors.F vib_vib.F vib_wrtfreq.F vib_istep.F vib_thermo.F vib_phonon.F -converting vib_eckart.F to 64-bit integers for BLAS/LAPACK -converting vib_hmass.F to 64-bit integers for BLAS/LAPACK -converting vib_intense.F to 64-bit integers for BLAS/LAPACK -converting vib_nmass.F to 64-bit integers for BLAS/LAPACK -converting vib_tors.F to 64-bit integers for BLAS/LAPACK -converting vib_vib.F to 64-bit integers for BLAS/LAPACK -converting vib_wrtfreq.F to 64-bit integers for BLAS/LAPACK -converting vib_istep.F to 64-bit integers for BLAS/LAPACK -converting vib_thermo.F to 64-bit integers for BLAS/LAPACK -converting vib_phonon.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/vib' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mcscf' -Making 32_to_64 in detci -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mcscf/detci' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 detci_aux.F detci_dens.F detci_diag.F detci_sigma.F detci_spin.F -converting detci_aux.F to 64-bit integers for BLAS/LAPACK -converting detci_dens.F to 64-bit integers for BLAS/LAPACK -converting detci_diag.F to 64-bit integers for BLAS/LAPACK -converting detci_sigma.F to 64-bit integers for BLAS/LAPACK -converting detci_spin.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mcscf/detci' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 hmat.F mcscf_aux.F mcscf_b.F mcscf_debug.F mcscf_fock.F mcscf_ohvmo.F mcscf_orb.F mcscf_prcnd.F mcscf.F -converting hmat.F to 64-bit integers for BLAS/LAPACK -converting mcscf_aux.F to 64-bit integers for BLAS/LAPACK -converting mcscf_b.F to 64-bit integers for BLAS/LAPACK -converting mcscf_debug.F to 64-bit integers for BLAS/LAPACK -converting mcscf_fock.F to 64-bit integers for BLAS/LAPACK -converting mcscf_ohvmo.F to 64-bit integers for BLAS/LAPACK -converting mcscf_orb.F to 64-bit integers for BLAS/LAPACK -converting mcscf_prcnd.F to 64-bit integers for BLAS/LAPACK -converting mcscf.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mcscf' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/prepar' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/prepar' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/esp' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 esp_esp.F esp_denmat.F -converting esp_esp.F to 64-bit integers for BLAS/LAPACK -converting esp_denmat.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/esp' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian' -Making 32_to_64 in analytic -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic' -Making 32_to_64 in dft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic/dft' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 xc_cpks_coeff.F xc_d2expl.F xc_nucder_gen.F -converting xc_cpks_coeff.F to 64-bit integers for BLAS/LAPACK -converting xc_d2expl.F to 64-bit integers for BLAS/LAPACK -converting xc_nucder_gen.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic/dft' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 onedd_calc.F hess_restart.F shell_fock_build.F shell_fock_build_cam.F twodd_cont.F -converting onedd_calc.F to 64-bit integers for BLAS/LAPACK -converting hess_restart.F to 64-bit integers for BLAS/LAPACK -converting shell_fock_build.F to 64-bit integers for BLAS/LAPACK -converting shell_fock_build_cam.F to 64-bit integers for BLAS/LAPACK -converting twodd_cont.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 hess_blas.F -converting hess_blas.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/selci' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 davids.F fcidim.F makeh.F makehs.F makhdb.F tester.F selci_hpp.F couple.c -converting davids.F to 64-bit integers for BLAS/LAPACK -converting fcidim.F to 64-bit integers for BLAS/LAPACK -converting makeh.F to 64-bit integers for BLAS/LAPACK -converting makehs.F to 64-bit integers for BLAS/LAPACK -converting makhdb.F to 64-bit integers for BLAS/LAPACK -converting tester.F to 64-bit integers for BLAS/LAPACK -converting selci_hpp.F to 64-bit integers for BLAS/LAPACK -converting couple.c to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/selci' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dplot' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 dplot.F dmat.F create_contour.F get_charges.F dplot_dos.F -converting dplot.F to 64-bit integers for BLAS/LAPACK -converting dmat.F to 64-bit integers for BLAS/LAPACK -converting create_contour.F to 64-bit integers for BLAS/LAPACK -converting get_charges.F to 64-bit integers for BLAS/LAPACK -converting dplot_dos.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dplot' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mp2_grad' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 mp2_energy.F mp2_lai_uhf.F mp2_make_tuhf.F mp2_pijab_uhf.F mp2_wai_uhf.F mp2_wijab_uhf.F mp2_back_transform.F mp2_read_tiajb.F -converting mp2_energy.F to 64-bit integers for BLAS/LAPACK -converting mp2_lai_uhf.F to 64-bit integers for BLAS/LAPACK -converting mp2_make_tuhf.F to 64-bit integers for BLAS/LAPACK -converting mp2_pijab_uhf.F to 64-bit integers for BLAS/LAPACK -converting mp2_wai_uhf.F to 64-bit integers for BLAS/LAPACK -converting mp2_wijab_uhf.F to 64-bit integers for BLAS/LAPACK -converting mp2_back_transform.F to 64-bit integers for BLAS/LAPACK -converting mp2_read_tiajb.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mp2_grad' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qhop' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qhop' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/property' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 hnd_elfcon.F wnbofile.F hnd_spinspin.F hnd_mtpole.F hnd_mulken.F hnd_elpmap.F hnd_elfmap.F hnd_mtpcon.F giaofock.F hnd_spinspin.F aoresponse_driver.F raman.F hnd_efgmap_z4.F hnd_gshift_zora.F wshldfile.F int_giao_1ega.F whypfile.F wefgfile.F aoresponse_driver_new.F hnd_elfcon_symm.F wgshiftfile.F hnd_hyperfine_zora.F hnd_eldmap_grid.F ibo_localization.F -converting hnd_elfcon.F to 64-bit integers for BLAS/LAPACK -converting wnbofile.F to 64-bit integers for BLAS/LAPACK -converting hnd_spinspin.F to 64-bit integers for BLAS/LAPACK -converting hnd_mtpole.F to 64-bit integers for BLAS/LAPACK -converting hnd_mulken.F to 64-bit integers for BLAS/LAPACK -converting hnd_elpmap.F to 64-bit integers for BLAS/LAPACK -converting hnd_elfmap.F to 64-bit integers for BLAS/LAPACK -converting hnd_mtpcon.F to 64-bit integers for BLAS/LAPACK -converting giaofock.F to 64-bit integers for BLAS/LAPACK -converting hnd_spinspin.F to 64-bit integers for BLAS/LAPACK -converting aoresponse_driver.F to 64-bit integers for BLAS/LAPACK -converting raman.F to 64-bit integers for BLAS/LAPACK -converting hnd_efgmap_z4.F to 64-bit integers for BLAS/LAPACK -converting hnd_gshift_zora.F to 64-bit integers for BLAS/LAPACK -converting wshldfile.F to 64-bit integers for BLAS/LAPACK -converting int_giao_1ega.F to 64-bit integers for BLAS/LAPACK -converting whypfile.F to 64-bit integers for BLAS/LAPACK -converting wefgfile.F to 64-bit integers for BLAS/LAPACK -converting aoresponse_driver_new.F to 64-bit integers for BLAS/LAPACK -converting hnd_elfcon_symm.F to 64-bit integers for BLAS/LAPACK -converting wgshiftfile.F to 64-bit integers for BLAS/LAPACK -converting hnd_hyperfine_zora.F to 64-bit integers for BLAS/LAPACK -converting hnd_eldmap_grid.F to 64-bit integers for BLAS/LAPACK -converting ibo_localization.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/property' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/solvation' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 hnd_cosmo_lib.F cosmo_lebedev.F cosmo_thomson.F grad_hnd_cos.F hnd_coschg.F -converting hnd_cosmo_lib.F to 64-bit integers for BLAS/LAPACK -converting cosmo_lebedev.F to 64-bit integers for BLAS/LAPACK -converting cosmo_thomson.F to 64-bit integers for BLAS/LAPACK -converting grad_hnd_cos.F to 64-bit integers for BLAS/LAPACK -converting hnd_coschg.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/solvation' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw' -USE_OPENMP undefined -USE_OPENMP undefined -Making 32_to_64 in nwpwlib -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib' -Making 32_to_64 in Parallel -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/Parallel' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 Parallel-mpi.F Parallel.F -converting Parallel-mpi.F to 64-bit integers for BLAS/LAPACK -converting Parallel.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/Parallel' -Making 32_to_64 in D1dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/D1dB' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 D1dB-mpi.F D1dBs-mpi.F Dne.F skew.F Dne_omp.F Dnex.F -converting D1dB-mpi.F to 64-bit integers for BLAS/LAPACK -converting D1dBs-mpi.F to 64-bit integers for BLAS/LAPACK -converting Dne.F to 64-bit integers for BLAS/LAPACK -converting skew.F to 64-bit integers for BLAS/LAPACK -converting Dne_omp.F to 64-bit integers for BLAS/LAPACK -converting Dnex.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/D1dB' -Making 32_to_64 in D3dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/D3dB' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 D3dB-new.F D3dB_pfft.F D3dB-mpi.F D3dB-tcgmsg.F D3dBs-new.F D3dBs_pfft.F D3dBs-mpi.F -converting D3dB-new.F to 64-bit integers for BLAS/LAPACK -converting D3dB_pfft.F to 64-bit integers for BLAS/LAPACK -converting D3dB-mpi.F to 64-bit integers for BLAS/LAPACK -converting D3dB-tcgmsg.F to 64-bit integers for BLAS/LAPACK -converting D3dBs-new.F to 64-bit integers for BLAS/LAPACK -converting D3dBs_pfft.F to 64-bit integers for BLAS/LAPACK -converting D3dBs-mpi.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/D3dB' -Making 32_to_64 in Pneb -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/Pneb' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 Pneb.F -converting Pneb.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/Pneb' -Making 32_to_64 in K1dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/K1dB' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 K1dB-mpi.F -converting K1dB-mpi.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/K1dB' -Making 32_to_64 in C1dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/C1dB' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 C1dB-mpi.F -converting C1dB-mpi.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/C1dB' -Making 32_to_64 in C3dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/C3dB' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 C3dB-new.F C3dB_pfft.F C3dB-tcgmsg.F C3dB-mpi.F -converting C3dB-new.F to 64-bit integers for BLAS/LAPACK -converting C3dB_pfft.F to 64-bit integers for BLAS/LAPACK -converting C3dB-tcgmsg.F to 64-bit integers for BLAS/LAPACK -converting C3dB-mpi.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/C3dB' -Making 32_to_64 in DMatrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/DMatrix' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 DMatrix-mpi.F DMatrix.F DMatrix-tcgmsg.F -converting DMatrix-mpi.F to 64-bit integers for BLAS/LAPACK -converting DMatrix.F to 64-bit integers for BLAS/LAPACK -converting DMatrix-tcgmsg.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/DMatrix' -Making 32_to_64 in CMatrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/CMatrix' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 CMatrix.F CMatrix-tcgmsg.F CMatrix-mpi.F -converting CMatrix.F to 64-bit integers for BLAS/LAPACK -converting CMatrix-tcgmsg.F to 64-bit integers for BLAS/LAPACK -converting CMatrix-mpi.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/CMatrix' -Making 32_to_64 in TMatrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/TMatrix' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 dgemm_omp.F sgemm_omp.F ffm_multiply_omp_group.F zgemm_omp.F ffw_multiply_omp_group.F -converting dgemm_omp.F to 64-bit integers for BLAS/LAPACK -converting sgemm_omp.F to 64-bit integers for BLAS/LAPACK -converting ffm_multiply_omp_group.F to 64-bit integers for BLAS/LAPACK -converting zgemm_omp.F to 64-bit integers for BLAS/LAPACK -converting ffw_multiply_omp_group.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/TMatrix' -Making 32_to_64 in control -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/control' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 control.F -converting control.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/control' -Making 32_to_64 in lattice -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/lattice' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 lattice.f pack.F G_init.F cram.F c_G_init.F -converting lattice.f to 64-bit integers for BLAS/LAPACK -converting pack.F to 64-bit integers for BLAS/LAPACK -converting G_init.F to 64-bit integers for BLAS/LAPACK -converting cram.F to 64-bit integers for BLAS/LAPACK -converting c_G_init.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/lattice' -Making 32_to_64 in io -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/io' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/io' -Making 32_to_64 in ion -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion' -Making 32_to_64 in shake -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 molecular.F -converting molecular.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ion.F fcoord.f incell1.f incell2.f incell3.f unfold.f seperate_molpsp.F seperate_pointcharge.F ion_FixIon.F ion_scaling_atoms.F -converting ion.F to 64-bit integers for BLAS/LAPACK -converting fcoord.f to 64-bit integers for BLAS/LAPACK -converting incell1.f to 64-bit integers for BLAS/LAPACK -converting incell2.f to 64-bit integers for BLAS/LAPACK -converting incell3.f to 64-bit integers for BLAS/LAPACK -converting unfold.f to 64-bit integers for BLAS/LAPACK -converting seperate_molpsp.F to 64-bit integers for BLAS/LAPACK -converting seperate_pointcharge.F to 64-bit integers for BLAS/LAPACK -converting ion_FixIon.F to 64-bit integers for BLAS/LAPACK -converting ion_scaling_atoms.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion' -Making 32_to_64 in pseudopotential -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/pseudopotential' -Making 32_to_64 in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' -32_to_64 : no conversion necessary -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/pseudopotential' -Making 32_to_64 in utilities -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/utilities' -Making 32_to_64 in paw_utilities -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 nwpw_gaunt.F nwpw_compcharge.F nwpw_xc.F nwpw_gintegrals.F nwpw_gintegrals2.F nwpw_gintegrals3.F -converting nwpw_gaunt.F to 64-bit integers for BLAS/LAPACK -converting nwpw_compcharge.F to 64-bit integers for BLAS/LAPACK -converting nwpw_xc.F to 64-bit integers for BLAS/LAPACK -converting nwpw_gintegrals.F to 64-bit integers for BLAS/LAPACK -converting nwpw_gintegrals2.F to 64-bit integers for BLAS/LAPACK -converting nwpw_gintegrals3.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 auto_corr.F matrix.f nwpw_scf_mixing.F kerker_G.F cell.F cellgeometry.F nwpw_list.F cpsi_data.F psi_data.F nwpw_diis.F nwpw_kain.F nwpw_matrix_invert.F generate_unfolded_xyz.F nwpw_fftpack3d.F nwpw_kbpp_ray.F paw_utilities/nwpw_compcharge2.F task_paulsmatrix.F -converting auto_corr.F to 64-bit integers for BLAS/LAPACK -converting matrix.f to 64-bit integers for BLAS/LAPACK -converting nwpw_scf_mixing.F to 64-bit integers for BLAS/LAPACK -converting kerker_G.F to 64-bit integers for BLAS/LAPACK -converting cell.F to 64-bit integers for BLAS/LAPACK -converting cellgeometry.F to 64-bit integers for BLAS/LAPACK -converting nwpw_list.F to 64-bit integers for BLAS/LAPACK -converting cpsi_data.F to 64-bit integers for BLAS/LAPACK -converting psi_data.F to 64-bit integers for BLAS/LAPACK -converting nwpw_diis.F to 64-bit integers for BLAS/LAPACK -converting nwpw_kain.F to 64-bit integers for BLAS/LAPACK -converting nwpw_matrix_invert.F to 64-bit integers for BLAS/LAPACK -converting generate_unfolded_xyz.F to 64-bit integers for BLAS/LAPACK -converting nwpw_fftpack3d.F to 64-bit integers for BLAS/LAPACK -converting nwpw_kbpp_ray.F to 64-bit integers for BLAS/LAPACK -converting paw_utilities/nwpw_compcharge2.F to 64-bit integers for BLAS/LAPACK -converting task_paulsmatrix.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/utilities' -Making 32_to_64 in unitcell -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/unitcell' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/unitcell' -Making 32_to_64 in brillouin_zone -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/brillouin_zone' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/brillouin_zone' -Making 32_to_64 in fractional -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/fractional' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 fractional.F frac_occ.F -converting fractional.F to 64-bit integers for BLAS/LAPACK -converting frac_occ.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/fractional' -Making 32_to_64 in linesearch -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/linesearch' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/linesearch' -Making 32_to_64 in timing -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/timing' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 nwpw_timing.F -converting nwpw_timing.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/timing' -Making 32_to_64 in ewald -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ewald' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ewald.F ewald_strfac.F -converting ewald.F to 64-bit integers for BLAS/LAPACK -converting ewald_strfac.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ewald' -Making 32_to_64 in thermostats -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/thermostats' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 nose-hoover.F -converting nose-hoover.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/thermostats' -Making 32_to_64 in MetaDynamics -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/MetaDynamics' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 metadynamics.F -converting metadynamics.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/MetaDynamics' -Making 32_to_64 in TAMD -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/TAMD' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 tamd.F -converting tamd.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/TAMD' -Making 32_to_64 in FMM -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/FMM' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 fmm.F -converting fmm.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/FMM' -Making 32_to_64 in md_xs -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/md_xs' -Making 32_to_64 in FEFF6L -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' -32_to_64 : no conversion necessary -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 md_xs.F -converting md_xs.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/md_xs' -Making 32_to_64 in nwpwxc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/nwpwxc' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 nwpwxc_vdw3c.F nwpwxc_eval.F nwpwxc_c_vwn_a.fh nwpwxc_vdw3a.F -converting nwpwxc_vdw3c.F to 64-bit integers for BLAS/LAPACK -converting nwpwxc_eval.F to 64-bit integers for BLAS/LAPACK -converting nwpwxc_c_vwn_a.fh to 64-bit integers for BLAS/LAPACK -converting nwpwxc_vdw3a.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/nwpwxc' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib' -Making 32_to_64 in libraryps -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/libraryps' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/libraryps' -Making 32_to_64 in pspw -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw' -Making 32_to_64 in lib -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib' -Making 32_to_64 in psi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/psi' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 psi.F geodesic.F geodesic2.F Grassman.F dipole.F psi_history.F skew.F geodesic1.F berry_phase_pol.F psi_dmatrix.F rho_symmetrizer.F polarizability.F dipole.F dipole_efield.F -converting psi.F to 64-bit integers for BLAS/LAPACK -converting geodesic.F to 64-bit integers for BLAS/LAPACK -converting geodesic2.F to 64-bit integers for BLAS/LAPACK -converting Grassman.F to 64-bit integers for BLAS/LAPACK -converting dipole.F to 64-bit integers for BLAS/LAPACK -converting psi_history.F to 64-bit integers for BLAS/LAPACK -converting skew.F to 64-bit integers for BLAS/LAPACK -converting geodesic1.F to 64-bit integers for BLAS/LAPACK -converting berry_phase_pol.F to 64-bit integers for BLAS/LAPACK -converting psi_dmatrix.F to 64-bit integers for BLAS/LAPACK -converting rho_symmetrizer.F to 64-bit integers for BLAS/LAPACK -converting polarizability.F to 64-bit integers for BLAS/LAPACK -converting dipole.F to 64-bit integers for BLAS/LAPACK -converting dipole_efield.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/psi' -Making 32_to_64 in electron -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/electron' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 electron.F psi_H.F psi_Hv4.F -converting electron.F to 64-bit integers for BLAS/LAPACK -converting psi_H.F to 64-bit integers for BLAS/LAPACK -converting psi_Hv4.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/electron' -Making 32_to_64 in ke -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/ke' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ke.F -converting ke.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/ke' -Making 32_to_64 in coulomb -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/coulomb' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 coulomb.F coulomb2.F coulomb_screened.F coulomb_screened_small.F -converting coulomb.F to 64-bit integers for BLAS/LAPACK -converting coulomb2.F to 64-bit integers for BLAS/LAPACK -converting coulomb_screened.F to 64-bit integers for BLAS/LAPACK -converting coulomb_screened_small.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/coulomb' -Making 32_to_64 in exchange-correlation -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' -Making 32_to_64 in vdw-DF -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 vdw-DF.F vdw_DF_kernel.F -converting vdw-DF.F to 64-bit integers for BLAS/LAPACK -converting vdw_DF_kernel.F to 64-bit integers for BLAS/LAPACK -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 v_bwexc_euv.F v_bwexc.F nwpw_meta_gga.F v_mexc.F -converting v_bwexc_euv.F to 64-bit integers for BLAS/LAPACK -converting v_bwexc.F to 64-bit integers for BLAS/LAPACK -converting nwpw_meta_gga.F to 64-bit integers for BLAS/LAPACK -converting v_mexc.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' -Making 32_to_64 in sic -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/sic' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_sic.F -converting pspw_sic.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/sic' -Making 32_to_64 in hfx -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/hfx' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_hfx.F pspw_shfx.F pspw_hfx_localized.F -converting pspw_hfx.F to 64-bit integers for BLAS/LAPACK -converting pspw_shfx.F to 64-bit integers for BLAS/LAPACK -converting pspw_hfx_localized.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/hfx' -Making 32_to_64 in ion -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/ion' -32_to_64 : no conversion necessary -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/ion' -Making 32_to_64 in psp -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/psp' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 psp.F psp_olddebug.F paw.F semicore.F semicore_force.F psp_stress.F semicore_force_a.F semicore_force_b.F psp_U.F psp_ld.F -converting psp.F to 64-bit integers for BLAS/LAPACK -converting psp_olddebug.F to 64-bit integers for BLAS/LAPACK -converting paw.F to 64-bit integers for BLAS/LAPACK -converting semicore.F to 64-bit integers for BLAS/LAPACK -converting semicore_force.F to 64-bit integers for BLAS/LAPACK -converting psp_stress.F to 64-bit integers for BLAS/LAPACK -converting semicore_force_a.F to 64-bit integers for BLAS/LAPACK -converting semicore_force_b.F to 64-bit integers for BLAS/LAPACK -converting psp_U.F to 64-bit integers for BLAS/LAPACK -converting psp_ld.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/psp' -Making 32_to_64 in Grsm_list -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/Grsm_list' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_lmbfgs.F pspw_lmbfgs2.F pspw_diis.F pspw_Grsm_list.F pspw_rmmdiis.F -converting pspw_lmbfgs.F to 64-bit integers for BLAS/LAPACK -converting pspw_lmbfgs2.F to 64-bit integers for BLAS/LAPACK -converting pspw_diis.F to 64-bit integers for BLAS/LAPACK -converting pspw_Grsm_list.F to 64-bit integers for BLAS/LAPACK -converting pspw_rmmdiis.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/Grsm_list' -Making 32_to_64 in aorbs -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/aorbs' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 aorbs.F -converting aorbs.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/aorbs' -Making 32_to_64 in truncating_function -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/truncating_function' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 truncating_function.F -converting truncating_function.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/truncating_function' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib' -Making 32_to_64 in kbpp -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/kbpp' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 setup_kbpp.f integrate_kbppv3.f integrate_kbppv3d.f integrate_kbpp_orb.F integrate_stress.F integrate_d_stress.F HGH_local.F HGH_nonlocal.F Tesseral.F hghppv1.F pawppv1.F integrate_kbppv3d_new.f integrate_kbppv3_new.f integrate_d_stress_new.F integrate_pawppv1.F junk.f integrate_kbppv3_ray.f integrate_stress_new.F integrate_stress_ray.F integrate_paw_ray.F integrate_kbppv3e.f integrate_kbppv3e_new.f integrate_kbppv3e_ray.f kbppv3e_stress.F integrate_e_stress.F integrate_e_stress_new.F integrate_e_stress_ray.F kbppv3d.F -converting setup_kbpp.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3d.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_orb.F to 64-bit integers for BLAS/LAPACK -converting integrate_stress.F to 64-bit integers for BLAS/LAPACK -converting integrate_d_stress.F to 64-bit integers for BLAS/LAPACK -converting HGH_local.F to 64-bit integers for BLAS/LAPACK -converting HGH_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting Tesseral.F to 64-bit integers for BLAS/LAPACK -converting hghppv1.F to 64-bit integers for BLAS/LAPACK -converting pawppv1.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3d_new.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3_new.f to 64-bit integers for BLAS/LAPACK -converting integrate_d_stress_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_pawppv1.F to 64-bit integers for BLAS/LAPACK -converting junk.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3_ray.f to 64-bit integers for BLAS/LAPACK -converting integrate_stress_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_stress_ray.F to 64-bit integers for BLAS/LAPACK -converting integrate_paw_ray.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3e.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3e_new.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3e_ray.f to 64-bit integers for BLAS/LAPACK -converting kbppv3e_stress.F to 64-bit integers for BLAS/LAPACK -converting integrate_e_stress.F to 64-bit integers for BLAS/LAPACK -converting integrate_e_stress_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_e_stress_ray.F to 64-bit integers for BLAS/LAPACK -converting kbppv3d.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/kbpp' -Making 32_to_64 in makepsi -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/makepsi' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 wvfnc_init.F v_wvfnc_init.F wvfnc_expander.F v_wvfnc_new.F wvfnc_new.F silvestrelli_minimize.F expand_cell.F wvfnc_expand_cell.F band_reformat_c_wvfnc.F wvfnc_adjust.F silvestrelli_minimize_old.F makenodefunctions.F pspw_wannier2.F pspw_wannier.F -converting wvfnc_init.F to 64-bit integers for BLAS/LAPACK -converting v_wvfnc_init.F to 64-bit integers for BLAS/LAPACK -converting wvfnc_expander.F to 64-bit integers for BLAS/LAPACK -converting v_wvfnc_new.F to 64-bit integers for BLAS/LAPACK -converting wvfnc_new.F to 64-bit integers for BLAS/LAPACK -converting silvestrelli_minimize.F to 64-bit integers for BLAS/LAPACK -converting expand_cell.F to 64-bit integers for BLAS/LAPACK -converting wvfnc_expand_cell.F to 64-bit integers for BLAS/LAPACK -converting band_reformat_c_wvfnc.F to 64-bit integers for BLAS/LAPACK -converting wvfnc_adjust.F to 64-bit integers for BLAS/LAPACK -converting silvestrelli_minimize_old.F to 64-bit integers for BLAS/LAPACK -converting makenodefunctions.F to 64-bit integers for BLAS/LAPACK -converting pspw_wannier2.F to 64-bit integers for BLAS/LAPACK -converting pspw_wannier.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/makepsi' -Making 32_to_64 in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 psi_lmbda.f psi_lmbda2.f psi_lmbda3.f psi_lmbda_sic.f psi_lmbda_paw.f psi_lmbda_paw1.f inner_loop.F inner_loop_md.F cpsdv5.F cpmdv5.F psi_lmbda2.f psi_lmbda_omp.F mmsdv1.F inner_loop_qmmm_step.F cpmd_qmmm_start.F cpmd_qmmm_stop.F mm_loop.F pspw_et.F cprmdv1.F inner_loop_cprmd.F runsocket.F -converting psi_lmbda.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda2.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda3.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda_sic.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda_paw.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda_paw1.f to 64-bit integers for BLAS/LAPACK -converting inner_loop.F to 64-bit integers for BLAS/LAPACK -converting inner_loop_md.F to 64-bit integers for BLAS/LAPACK -converting cpsdv5.F to 64-bit integers for BLAS/LAPACK -converting cpmdv5.F to 64-bit integers for BLAS/LAPACK -converting psi_lmbda2.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda_omp.F to 64-bit integers for BLAS/LAPACK -converting mmsdv1.F to 64-bit integers for BLAS/LAPACK -converting inner_loop_qmmm_step.F to 64-bit integers for BLAS/LAPACK -converting cpmd_qmmm_start.F to 64-bit integers for BLAS/LAPACK -converting cpmd_qmmm_stop.F to 64-bit integers for BLAS/LAPACK -converting mm_loop.F to 64-bit integers for BLAS/LAPACK -converting pspw_et.F to 64-bit integers for BLAS/LAPACK -converting cprmdv1.F to 64-bit integers for BLAS/LAPACK -converting inner_loop_cprmd.F to 64-bit integers for BLAS/LAPACK -converting runsocket.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cpsd' -Making 32_to_64 in cgsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cgsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cgsdv5.F cgmdv5.F cgmontecarlov1.F cgoptimize1.F cgsd_energy.F bybminimize.F bybminimize2.F pspw_bq_gradient.F cgminimize.F mmmdv1.F bfgsminimize2.F bfgsminimize3.F md_energy.F cgminimize2.F cgminimizeABC.F cgsd_noit_energy.F bfgsminimize.F bfgsminimizeABC.F -converting cgsdv5.F to 64-bit integers for BLAS/LAPACK -converting cgmdv5.F to 64-bit integers for BLAS/LAPACK -converting cgmontecarlov1.F to 64-bit integers for BLAS/LAPACK -converting cgoptimize1.F to 64-bit integers for BLAS/LAPACK -converting cgsd_energy.F to 64-bit integers for BLAS/LAPACK -converting bybminimize.F to 64-bit integers for BLAS/LAPACK -converting bybminimize2.F to 64-bit integers for BLAS/LAPACK -converting pspw_bq_gradient.F to 64-bit integers for BLAS/LAPACK -converting cgminimize.F to 64-bit integers for BLAS/LAPACK -converting mmmdv1.F to 64-bit integers for BLAS/LAPACK -converting bfgsminimize2.F to 64-bit integers for BLAS/LAPACK -converting bfgsminimize3.F to 64-bit integers for BLAS/LAPACK -converting md_energy.F to 64-bit integers for BLAS/LAPACK -converting cgminimize2.F to 64-bit integers for BLAS/LAPACK -converting cgminimizeABC.F to 64-bit integers for BLAS/LAPACK -converting cgsd_noit_energy.F to 64-bit integers for BLAS/LAPACK -converting bfgsminimize.F to 64-bit integers for BLAS/LAPACK -converting bfgsminimizeABC.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cgsd' -Making 32_to_64 in analysis -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/analysis' -Making 32_to_64 in APC -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/analysis/APC' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_APC.F pspw_atom_Efield.F pspw_atom_Efield_grad.F -converting pspw_APC.F to 64-bit integers for BLAS/LAPACK -converting pspw_atom_Efield.F to 64-bit integers for BLAS/LAPACK -converting pspw_atom_Efield_grad.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/analysis/APC' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_Lubin_water_analysis.F pspw_atom_analysis.F analysis.F orb_pop_kawai.F orb_pop_aorb.F -converting pspw_Lubin_water_analysis.F to 64-bit integers for BLAS/LAPACK -converting pspw_atom_analysis.F to 64-bit integers for BLAS/LAPACK -converting analysis.F to 64-bit integers for BLAS/LAPACK -converting orb_pop_kawai.F to 64-bit integers for BLAS/LAPACK -converting orb_pop_aorb.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/analysis' -Making 32_to_64 in cell_optimize -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cell_optimize' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 update_unitcell.F stress_fd.F force_fd.F -converting update_unitcell.F to 64-bit integers for BLAS/LAPACK -converting stress_fd.F to 64-bit integers for BLAS/LAPACK -converting force_fd.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/cell_optimize' -Making 32_to_64 in qmmm -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm' -Making 32_to_64 in pspw_LJ -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_LJ.F -converting pspw_LJ.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' -Making 32_to_64 in pspw_Q -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_Q.F -converting pspw_Q.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' -Making 32_to_64 in pspw_Pair -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_Pair' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_Pair.F -converting pspw_Pair.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_Pair' -Making 32_to_64 in mmq -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/mmq' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 mmq.F -converting mmq.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/mmq' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_qmmm.F -converting pspw_qmmm.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm' -Making 32_to_64 in charge -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/charge' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_charge.F pspw_efield.F pspw_cosmo.F -converting pspw_charge.F to 64-bit integers for BLAS/LAPACK -converting pspw_efield.F to 64-bit integers for BLAS/LAPACK -converting pspw_cosmo.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/charge' -Making 32_to_64 in dplot -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/dplot' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_dplot.F ELF.F -converting pspw_dplot.F to 64-bit integers for BLAS/LAPACK -converting ELF.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/dplot' -Making 32_to_64 in lcao -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lcao' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 lcao_diis_dn.F lcao_init_dn.F lcao_new_dn.F lcao_new_mix_dn.F lcao_generate_vhxcmatrix.F lcao_diis.F lcaov1.F wvfnc_new_lcao_density.F -converting lcao_diis_dn.F to 64-bit integers for BLAS/LAPACK -converting lcao_init_dn.F to 64-bit integers for BLAS/LAPACK -converting lcao_new_dn.F to 64-bit integers for BLAS/LAPACK -converting lcao_new_mix_dn.F to 64-bit integers for BLAS/LAPACK -converting lcao_generate_vhxcmatrix.F to 64-bit integers for BLAS/LAPACK -converting lcao_diis.F to 64-bit integers for BLAS/LAPACK -converting lcaov1.F to 64-bit integers for BLAS/LAPACK -converting wvfnc_new_lcao_density.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lcao' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw' -Making 32_to_64 in paw -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw' -Making 32_to_64 in paw_geometry -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_geometry' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_geometry' -Making 32_to_64 in paw_ma -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_ma' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_ma' -Making 32_to_64 in paw_utils -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_utils' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 integrate.F -converting integrate.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_utils' -Making 32_to_64 in paw_basis -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_basis' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_basis' -Making 32_to_64 in paw_proj -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_proj' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_proj.F -converting paw_proj.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_proj' -Making 32_to_64 in paw_matrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_matrix' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_matrix' -Making 32_to_64 in paw_ovlp -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_ovlp' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_overlap_matrix.F paw_ovlp.F -converting paw_overlap_matrix.F to 64-bit integers for BLAS/LAPACK -converting paw_ovlp.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_ovlp' -Making 32_to_64 in paw_comp_charge -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_comp_charge' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_comp_charge' -Making 32_to_64 in paw_special_functions -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_special_functions' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_special_functions' -Making 32_to_64 in paw_gaunt -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_gaunt' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_gaunt' -Making 32_to_64 in paw_kinetic -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_kinetic' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_kinetic' -Making 32_to_64 in paw_vloc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_vloc' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_vloc.F -converting paw_vloc.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_vloc' -Making 32_to_64 in paw_ion_potential -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_ion_potential' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_ion_potential' -Making 32_to_64 in paw_core -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_core' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_core' -Making 32_to_64 in paw_hartree -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_hartree' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_pot_hartree.F paw_matrix_hartree.F -converting paw_pot_hartree.F to 64-bit integers for BLAS/LAPACK -converting paw_matrix_hartree.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_hartree' -Making 32_to_64 in paw_comp_pot -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_comp_pot' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_comp_pot' -Making 32_to_64 in paw_mult -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_mult' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_mult.F paw_mult_interaction.F paw_mult_energy.F -converting paw_mult.F to 64-bit integers for BLAS/LAPACK -converting paw_mult_interaction.F to 64-bit integers for BLAS/LAPACK -converting paw_mult_energy.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_mult' -Making 32_to_64 in paw_nonlocal -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_nonlocal' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_nonlocal.F -converting paw_nonlocal.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_nonlocal' -Making 32_to_64 in paw_density -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_density' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_density.F -converting paw_density.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_density' -Making 32_to_64 in paw_xc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_xc' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_xc.F -converting paw_xc.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_xc' -Making 32_to_64 in paw_force -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_force' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_force.F -converting paw_force.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_force' -Making 32_to_64 in paw_Grsm_list -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_Grsm_list' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_Grsm_list.F paw_lmbfgs.F -converting paw_Grsm_list.F to 64-bit integers for BLAS/LAPACK -converting paw_lmbfgs.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_Grsm_list' -Making 32_to_64 in paw_psi -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_psi' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_psi.F paw_geodesic.F paw_electron.F paw_psi2.F -converting paw_psi.F to 64-bit integers for BLAS/LAPACK -converting paw_geodesic.F to 64-bit integers for BLAS/LAPACK -converting paw_electron.F to 64-bit integers for BLAS/LAPACK -converting paw_psi2.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_psi' -Making 32_to_64 in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_sd.F paw_inner_loop.F paw_cpmd.F paw_inner_loop_md.F -converting paw_sd.F to 64-bit integers for BLAS/LAPACK -converting paw_inner_loop.F to 64-bit integers for BLAS/LAPACK -converting paw_cpmd.F to 64-bit integers for BLAS/LAPACK -converting paw_inner_loop_md.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/cpsd' -Making 32_to_64 in cgsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/cgsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_bfgsminimize.F paw_minimizer.F paw_cgsd_energy.F paw_cgminimize.F -converting paw_bfgsminimize.F to 64-bit integers for BLAS/LAPACK -converting paw_minimizer.F to 64-bit integers for BLAS/LAPACK -converting paw_cgsd_energy.F to 64-bit integers for BLAS/LAPACK -converting paw_cgminimize.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/cgsd' -Making 32_to_64 in cell_optimize -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/cell_optimize' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 paw_stress_fd.F paw_update_unitcell.F -converting paw_stress_fd.F to 64-bit integers for BLAS/LAPACK -converting paw_update_unitcell.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/cell_optimize' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw' -Making 32_to_64 in band -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band' -Making 32_to_64 in minimizer -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/minimizer' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 band_minimizer.F c_cgsd_energy.F c_cgsd_energy_gradient.F c_bybminimize.F c_bybminimize2.F c_cgsd_energy_stress.F -converting band_minimizer.F to 64-bit integers for BLAS/LAPACK -converting c_cgsd_energy.F to 64-bit integers for BLAS/LAPACK -converting c_cgsd_energy_gradient.F to 64-bit integers for BLAS/LAPACK -converting c_bybminimize.F to 64-bit integers for BLAS/LAPACK -converting c_bybminimize2.F to 64-bit integers for BLAS/LAPACK -converting c_cgsd_energy_stress.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/minimizer' -Making 32_to_64 in structure -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/structure' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 band_structure.F band_interpolate_structure.F band_kp_structure.F band_fft_structure.F -converting band_structure.F to 64-bit integers for BLAS/LAPACK -converting band_interpolate_structure.F to 64-bit integers for BLAS/LAPACK -converting band_kp_structure.F to 64-bit integers for BLAS/LAPACK -converting band_fft_structure.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/structure' -Making 32_to_64 in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 band_sd.F band_cpmd.F band_inner_loop.F band_inner_loop_md.F -converting band_sd.F to 64-bit integers for BLAS/LAPACK -converting band_cpmd.F to 64-bit integers for BLAS/LAPACK -converting band_inner_loop.F to 64-bit integers for BLAS/LAPACK -converting band_inner_loop_md.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/cpsd' -Making 32_to_64 in cell_optimize -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/cell_optimize' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 band_stress_fd.F band_update_unitcell.F -converting band_stress_fd.F to 64-bit integers for BLAS/LAPACK -converting band_update_unitcell.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/cell_optimize' -Making 32_to_64 in kbpp -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/kbpp' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 kbpp_band.F kbpp_band_orb.F setup_kbpp_band.f integrate_kbpp_band_local.F integrate_kbpp_band_nonlocal.F integrate_kbpp_band_orb.F kbpp_band_stress.F integrate_kbpp_band_stress_local.F integrate_kbpp_band_stress_nonlocal.F HGH_band_local.F HGH_band_nonlocal.F Tesseral_band.F Spherical_band.F hghpp_band.F integrate_kbpp_band_ray.F integrate_kbpp_band_stress_ray.F rkbpp_band.F integrate_kbpp_band_local_new.F integrate_kbpp_e_band_local_new.F integrate_kbpp_band_stress_local_new.F integrate_kbpp_band_nonlocal_new.F integrate_kbpp_band_stress_nonlocal_new.F kbpp_e_band.F integrate_kbpp_e_band_nonlocal.F integrate_kbpp_e_band_nonlocal_new.F integrate_kbpp_e_band_local.F integrate_kbpp_e_band_ray.F kbpp_e_band_stress.F integrate_kbpp_e_band_stress_local.F integrate_kbpp_e_band_stress_local_new.F integrate_kbpp_e_band_stress_ray.F integrate_kbpp_e_band_stress_nonlocal.F integrate_kbpp_e_band_stress_nonlocal_new.F -converting kbpp_band.F to 64-bit integers for BLAS/LAPACK -converting kbpp_band_orb.F to 64-bit integers for BLAS/LAPACK -converting setup_kbpp_band.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_local.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_orb.F to 64-bit integers for BLAS/LAPACK -converting kbpp_band_stress.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_stress_local.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_stress_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting HGH_band_local.F to 64-bit integers for BLAS/LAPACK -converting HGH_band_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting Tesseral_band.F to 64-bit integers for BLAS/LAPACK -converting Spherical_band.F to 64-bit integers for BLAS/LAPACK -converting hghpp_band.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_ray.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_stress_ray.F to 64-bit integers for BLAS/LAPACK -converting rkbpp_band.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_local_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_local_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_stress_local_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_nonlocal_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_stress_nonlocal_new.F to 64-bit integers for BLAS/LAPACK -converting kbpp_e_band.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_nonlocal_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_local.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_ray.F to 64-bit integers for BLAS/LAPACK -converting kbpp_e_band_stress.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_stress_local.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_stress_local_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_stress_ray.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_stress_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_stress_nonlocal_new.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/kbpp' -Making 32_to_64 in makepsi -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/makepsi' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 pspw_reformat_c_wvfnc.F c_wvfnc_new.F c_wvfnc_expander.F c_v_wvfnc_new.F c_wvfnc_adjust.F -converting pspw_reformat_c_wvfnc.F to 64-bit integers for BLAS/LAPACK -converting c_wvfnc_new.F to 64-bit integers for BLAS/LAPACK -converting c_wvfnc_expander.F to 64-bit integers for BLAS/LAPACK -converting c_v_wvfnc_new.F to 64-bit integers for BLAS/LAPACK -converting c_wvfnc_adjust.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/makepsi' -Making 32_to_64 in lib -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib' -Making 32_to_64 in cpsp -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/cpsp' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cpsp.F cpsp_stress.F c_semicore.F cpsp_projector.F c_semicore_force_a.F c_semicore_force_b.F cpsp_relativistic.F cpsp_U.F -converting cpsp.F to 64-bit integers for BLAS/LAPACK -converting cpsp_stress.F to 64-bit integers for BLAS/LAPACK -converting c_semicore.F to 64-bit integers for BLAS/LAPACK -converting cpsp_projector.F to 64-bit integers for BLAS/LAPACK -converting c_semicore_force_a.F to 64-bit integers for BLAS/LAPACK -converting c_semicore_force_b.F to 64-bit integers for BLAS/LAPACK -converting cpsp_relativistic.F to 64-bit integers for BLAS/LAPACK -converting cpsp_U.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/cpsp' -Making 32_to_64 in ke -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/ke' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cke.F -converting cke.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/ke' -Making 32_to_64 in coulomb -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/coulomb' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 c_coulomb.F c_coulomb_screened.F -converting c_coulomb.F to 64-bit integers for BLAS/LAPACK -converting c_coulomb_screened.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/coulomb' -Making 32_to_64 in electron -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/electron' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 c_electron.F psi_lmbda.f cpsi_H.F -converting c_electron.F to 64-bit integers for BLAS/LAPACK -converting psi_lmbda.f to 64-bit integers for BLAS/LAPACK -converting cpsi_H.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/electron' -Making 32_to_64 in psi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/psi' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cpsi.F c_geodesic.F c_geodesic2.F cpsi_lmbda.F cpsi_lmbda2.F BGrsm.F cpsi_KS.F cpsi_read.F cpsi_write.F v_cpsi_read.F v_cpsi_write.F c_rho_symmetrizer.F -converting cpsi.F to 64-bit integers for BLAS/LAPACK -converting c_geodesic.F to 64-bit integers for BLAS/LAPACK -converting c_geodesic2.F to 64-bit integers for BLAS/LAPACK -converting cpsi_lmbda.F to 64-bit integers for BLAS/LAPACK -converting cpsi_lmbda2.F to 64-bit integers for BLAS/LAPACK -converting BGrsm.F to 64-bit integers for BLAS/LAPACK -converting cpsi_KS.F to 64-bit integers for BLAS/LAPACK -converting cpsi_read.F to 64-bit integers for BLAS/LAPACK -converting cpsi_write.F to 64-bit integers for BLAS/LAPACK -converting v_cpsi_read.F to 64-bit integers for BLAS/LAPACK -converting v_cpsi_write.F to 64-bit integers for BLAS/LAPACK -converting c_rho_symmetrizer.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/psi' -Making 32_to_64 in hfx -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/hfx' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 band_hfx.F -converting band_hfx.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/hfx' -Making 32_to_64 in Grsm_list -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/Grsm_list' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 band_Grsm_list.F band_lmbfgs.F -converting band_Grsm_list.F to 64-bit integers for BLAS/LAPACK -converting band_lmbfgs.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/Grsm_list' -Making 32_to_64 in borbs -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/borbs' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 borbs.F borb_projector.F -converting borbs.F to 64-bit integers for BLAS/LAPACK -converting borb_projector.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/borbs' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib' -Making 32_to_64 in dplot -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/dplot' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 band_dplot.F -converting band_dplot.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/dplot' -Making 32_to_64 in analysis -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis' -Making 32_to_64 in APC -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis/APC' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 band_APC.F band_atom_Efield.F -converting band_APC.F to 64-bit integers for BLAS/LAPACK -converting band_atom_Efield.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis/APC' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 band_analysis.F orb_pop_borb.F -converting band_analysis.F to 64-bit integers for BLAS/LAPACK -converting orb_pop_borb.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band' -Making 32_to_64 in ofpw -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw' -Making 32_to_64 in minimizer -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/minimizer' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ofpw_minimizer.F ofpw_cgsd_energy.F ofpw_cgminimize.F -converting ofpw_minimizer.F to 64-bit integers for BLAS/LAPACK -converting ofpw_cgsd_energy.F to 64-bit integers for BLAS/LAPACK -converting ofpw_cgminimize.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/minimizer' -Making 32_to_64 in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ofpwsd.F inner_loop_ofpw.F chi_lmbda.f -converting ofpwsd.F to 64-bit integers for BLAS/LAPACK -converting inner_loop_ofpw.F to 64-bit integers for BLAS/LAPACK -converting chi_lmbda.f to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/cpsd' -Making 32_to_64 in lib -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib' -Making 32_to_64 in chi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/chi' -32_to_64 : no conversion necessary -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/chi' -Making 32_to_64 in electron -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/electron' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 chi_H.F chi_Hv4.F -converting chi_H.F to 64-bit integers for BLAS/LAPACK -converting chi_Hv4.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/electron' -Making 32_to_64 in ke -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/ke' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 v_thomasfermi.F -converting v_thomasfermi.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/ke' -Making 32_to_64 in WGC -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/WGC' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 wgc.F -converting wgc.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/WGC' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft' -Making 32_to_64 in pfft1.0 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0' -Making 32_to_64 in fftpack -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0/fftpack' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0/fftpack' -Making 32_to_64 in pfft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0/pfft' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 drain.F fillup.F -converting drain.F to 64-bit integers for BLAS/LAPACK -converting fillup.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0/pfft' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0' -Making 32_to_64 in pfftwrap -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfftwrap' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfftwrap' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/python' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/python' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/analyz' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/analyz' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwmd' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwmd' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cafe' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cafe' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/space' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/space' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/drdy' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 nwc_gen.F nwc_s2.F nwc_s1.F -converting nwc_gen.F to 64-bit integers for BLAS/LAPACK -converting nwc_s2.F to 64-bit integers for BLAS/LAPACK -converting nwc_s1.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/drdy' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/vscf' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 vscf.F -converting vscf.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/vscf' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qmmm' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 task_qmmm_gradient.F qmmm_lbfgsb.F mm_interface.F -converting task_qmmm_gradient.F to 64-bit integers for BLAS/LAPACK -converting qmmm_lbfgsb.F to 64-bit integers for BLAS/LAPACK -converting mm_interface.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qmmm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qmd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 qmd_ext.F -converting qmd_ext.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qmd' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/etrans' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/etrans' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce' -(standard_in) 1: syntax error -Making 32_to_64 in include -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/include' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/include' -Making 32_to_64 in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 tce_diis.F -converting tce_diis.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' -Making 32_to_64 in diis2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis2' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 tce_diis2.F -converting tce_diis2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis2' -Making 32_to_64 in gradients -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/gradients' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccsd_1pdm_hh_mo.F ccsd_1pdm_pp_mo.F ccsd_1pdm_hp_mo.F ccsd_1pdm_ph_mo.F ccsd_2pdm_hhhh_mo.F ccsd_2pdm_hhhp_mo.F ccsd_2pdm_hhpp_mo.F ccsd_2pdm_hphh_mo.F ccsd_2pdm_hphp_mo.F ccsd_2pdm_hppp_mo.F ccsd_2pdm_pphh_mo.F ccsd_2pdm_pphp_mo.F ccsd_2pdm_pppp_mo.F zvec_x_a_a.F zvec_x_a_b_a.F zvec_x_a_b_b.F zvec_x_a_c_a.F zvec_x_a_c_b.F zvec_x_a_d.F zvec_x_a_e_a.F zvec_x_a_e_b.F zvec_x_a_f_a.F zvec_x_a_f_b.F zvec_x_b_a_a.F zvec_x_b_a_b.F zvec_x_b_b_a.F zvec_x_b_b_b.F zvec_x_b_c.F zvec_x_b_d_a.F zvec_x_b_d_b.F zvec_x_b_e_a.F zvec_x_b_e_b.F zvec_x_b_f.F zvec_x_c_a.F zvec_x_c_b.F ccsd_zvec.F wdm_hh_mo_a.F wdm_hh_mo_b_a_a.F wdm_hh_mo_b_a_b.F wdm_hh_mo_b_b_a.F wdm_hh_mo_b_b_b.F wdm_hh_mo_c_a.F wdm_hh_mo_c_b_a.F wdm_hh_mo_c_b_b.F wdm_hh_mo_c_c_a.F wdm_hh_mo_c_c_b.F wdm_hh_mo_c_d.F wdm_hh_mo_c_e_a.F wdm_hh_mo_c_e_b.F wdm_hh_mo_c_f_a.F wdm_hh_mo_c_f_b.F wdm_hh_mo_d.F wdm_hp_mo_a.F wdm_hp_mo_b_a_a.F wdm_hp_mo_b_a_b.F wdm_hp_mo_b_b_a.F wdm_hp_mo_b_b_b.F wdm_hp_mo_b_c.F wdm_hp_mo_b_d_a.F wdm_hp_mo_b_d_b.F wdm_hp_mo_b_e_a.F wdm_hp_mo_b_e_b.F wdm_hp_mo_b_f.F wdm_hp_mo_c.F wdm_pp_mo_a.F wdm_pp_mo_b_a_a.F wdm_pp_mo_b_a_b.F wdm_pp_mo_b_b_a.F wdm_pp_mo_b_b_b.F wdm_pp_mo_b_c.F wdm_pp_mo_b_d_a.F wdm_pp_mo_b_d_b.F wdm_pp_mo_b_e_a.F wdm_pp_mo_b_e_b.F wdm_pp_mo_b_f.F eomccsd_1pdm_hh_mo.F eomccsd_1pdm_pp_mo.F tce_eomccsd_1prdm.F eomccsd_2pdm_hhhh_mo.F eomccsd_2pdm_hhhp_mo.F eomccsd_2pdm_hhpp_mo.F eomccsd_2pdm_hphh_mo.F eomccsd_2pdm_hphp_mo.F eomccsd_2pdm_hppp_mo.F eomccsd_2pdm_pphh_mo.F eomccsd_2pdm_pphp_mo.F eomccsd_2pdm_pppp_mo.F eomccsd_z1.F eomccsd_z2.F eomccsd_2pdm_pphh_zvec_mo.F eomccsd_1pdm_hp_mo.F eomccsd_1pdm_ph_mo.F eomccsd_x1_grad.F eomccsd_x2_grad.F tce_eom_xdiagon_grad.F tce_cisdt_denominator.F cisdtq_2pdm_hhhh_mo.F cisdtq_2pdm_hphp_mo.F cisdtq_2pdm_hppp_mo.F cisdtq_2pdm_pphp_mo.F cisdtq_2pdm_pppp_mo.F mp4_1pdm_pp_mo_III_b.F tce_cis_denominator.F cisd_1pdm_hh_mo.F ccsdt_2pdm_hphh_mo.F ccsdt_2pdm_hhhp_mo.F mp3_1pdm_hh_mo.F ccsdt_2pdm_pphh_mo.F tce_cisdtq_denominator.F tce_mp4_t24.F cis_x1.F cisd_2pdm_hhhh_mo.F mp4_1pdm_hh_mo_II.F cisd_2pdm_hphp_mo.F cisdtq_1pdm_hh_mo.F cisd_2pdm_hppp_mo.F cisd_2pdm_pphp_mo.F cis_1pdm_pp_mo.F cisd_2pdm_pppp_mo.F ccsdt_1pdm_pp_mo.F cisdt_1pdm_pp_mo.F mp4_2pdm_hphh_mo.F mp2_1pdm_hh_mo.F mp4_2pdm_pphh_mo.F ccsdtq_2pdm_hphh_mo.F ccsdtq_2pdm_hhhp_mo.F cis_2pdm_hphp_mo.F tce_cisd_denominator.F ccsdtq_2pdm_pphh_mo.F cisdt_2pdm_hhhh_mo.F mp4_1pdm_hh_mo_III_a.F ccsdtq_1pdm_pp_mo.F cisdt_2pdm_hphp_mo.F btrans1.F cisdt_2pdm_hppp_mo.F cisdt_2pdm_pphp_mo.F cisdt_2pdm_pppp_mo.F cisdtq_2pdm_hphh_mo.F cisdtq_2pdm_hhhp_mo.F wdm_hp_mo_b_d_a.F cisdtq_2pdm_pphh_mo.F cisdtq_2pdm_hhpp_mo.F mp4_1pdm_hh_mo_III_b.F btrans2.F ccsdt_2pdm_hhhh_mo.F wdm_hp_mo_b_d_b.F ccsdt_2pdm_hphp_mo.F cisd_1pdm_pp_mo.F ccsdt_2pdm_hppp_mo.F ccsdt_2pdm_pphp_mo.F mp3_1pdm_pp_mo.F ccsdt_2pdm_pppp_mo.F tce_mp2_norm.F cisd_2pdm_hphh_mo.F cisd_2pdm_hhhp_mo.F cis_1pdm_hh_mo.F cisd_2pdm_pphh_mo.F cisd_2pdm_hhpp_mo.F wdm_hp_mo_b_e_a.F ccsdt_1pdm_hh_mo.F mp4_1pdm_pp_mo_II.F cisdt_1pdm_hh_mo.F cisdtq_1pdm_pp_mo.F ccsdt_1pdm_ph_mo.F mp4_2pdm_hhhh_mo.F cis_xdiagon.F mp4_2pdm_hphp_mo.F ccsdtq_2pdm_hhhh_mo.F mp4_2pdm_pphp_mo.F mp2_1pdm_pp_mo.F mp3_2pdm_hhhh_mo.F ccsdtq_1pdm_hh_mo.F mp4_2pdm_pppp_mo.F ccsdtq_2pdm_hphp_mo.F wdm_hp_mo_b_e_b.F ccsdtq_1pdm_ph_mo.F ccsdtq_2pdm_hppp_mo.F ccsdtq_2pdm_pphp_mo.F cisdt_2pdm_hphh_mo.F cisdt_2pdm_hhhp_mo.F mp3_2pdm_hphp_mo.F ccsdtq_2pdm_pppp_mo.F cisdt_2pdm_pphh_mo.F cisdt_2pdm_hhpp_mo.F mp4_1pdm_pp_mo_III_a.F mp3_2pdm_pppp_mo.F -converting ccsd_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1pdm_hp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1pdm_ph_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hhpp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_b_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_b_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_c_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_c_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_d.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_e_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_e_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_f_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_f_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_a_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_a_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_b_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_b_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_c.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_d_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_d_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_e_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_e_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_f.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_c_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_c_b.F to 64-bit integers for BLAS/LAPACK -converting ccsd_zvec.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_b_a_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_b_a_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_b_b_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_b_b_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_b_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_b_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_c_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_c_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_d.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_e_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_e_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_f_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_f_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_d.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_a_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_a_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_b_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_b_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_c.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_d_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_d_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_e_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_e_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_f.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_c.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_a_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_a_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_b_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_b_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_c.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_d_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_d_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_e_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_e_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_f.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting tce_eomccsd_1prdm.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hhpp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_z1.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_z2.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_pphh_zvec_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1pdm_hp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1pdm_ph_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x1_grad.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x2_grad.F to 64-bit integers for BLAS/LAPACK -converting tce_eom_xdiagon_grad.F to 64-bit integers for BLAS/LAPACK -converting tce_cisdt_denominator.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_pp_mo_III_b.F to 64-bit integers for BLAS/LAPACK -converting tce_cis_denominator.F to 64-bit integers for BLAS/LAPACK -converting cisd_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp3_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting tce_cisdtq_denominator.F to 64-bit integers for BLAS/LAPACK -converting tce_mp4_t24.F to 64-bit integers for BLAS/LAPACK -converting cis_x1.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_hh_mo_II.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cis_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp2_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting cis_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting tce_cisd_denominator.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_hh_mo_III_a.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting btrans1.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_d_a.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hhpp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_hh_mo_III_b.F to 64-bit integers for BLAS/LAPACK -converting btrans2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_d_b.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp3_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting tce_mp2_norm.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting cis_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hhpp_mo.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_e_a.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_pp_mo_II.F to 64-bit integers for BLAS/LAPACK -converting cisdt_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_1pdm_ph_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting cis_xdiagon.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp2_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp3_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_e_b.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_1pdm_ph_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp3_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hhpp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_pp_mo_III_a.F to 64-bit integers for BLAS/LAPACK -converting mp3_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/gradients' -Making 32_to_64 in ccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccsd_e.F ccsd_t1.F ccsd_t2.F cc2_t1.F cc2_t2.F ccsd_1prdm_hh.F ccsd_1prdm_hp.F ccsd_1prdm_ph.F ccsd_1prdm_pp.F ccsd_1prdm.F ccsd_kernels.F sd_t2_8_loops.F icsd_t1.F icsd_t2.F ccsd_t2_7.F ccsd_t2_8.F -converting ccsd_e.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t2.F to 64-bit integers for BLAS/LAPACK -converting cc2_t1.F to 64-bit integers for BLAS/LAPACK -converting cc2_t2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1prdm_hh.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1prdm_hp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1prdm_ph.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1prdm_pp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1prdm.F to 64-bit integers for BLAS/LAPACK -converting ccsd_kernels.F to 64-bit integers for BLAS/LAPACK -converting sd_t2_8_loops.F to 64-bit integers for BLAS/LAPACK -converting icsd_t1.F to 64-bit integers for BLAS/LAPACK -converting icsd_t2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t2_7.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t2_8.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd' -Making 32_to_64 in ccsd_lambda -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_lambda' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccsd_density1.F ccsd_lambda1_1.F ccsd_lambda1_2.F ccsd_lambda2.F ccsd_lambda1_mod.F -converting ccsd_density1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lambda1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lambda1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lambda2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lambda1_mod.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_lambda' -Making 32_to_64 in eomccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 eomccsd_x1.F eomccsd_x2.F eomccsd_y1.F eomccsd_y2.F eomccsd_denominator.F eomccsd_density1.F cc2_x1.F cc2_x2.F eomccsd_1prdm_hh.F eomccsd_1prdm_hp.F eomccsd_1prdm_ph.F eomccsd_1prdm_pp.F eomccsd_1prdm.F eomccsd_x1_old.F eomccsd_x2_old.F eomicsd_x1.F eomicsd_x2.F -converting eomccsd_x1.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x2.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_y1.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_y2.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_denominator.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_density1.F to 64-bit integers for BLAS/LAPACK -converting cc2_x1.F to 64-bit integers for BLAS/LAPACK -converting cc2_x2.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1prdm_hh.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1prdm_hp.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1prdm_ph.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1prdm_pp.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1prdm.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x1_old.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x2_old.F to 64-bit integers for BLAS/LAPACK -converting eomicsd_x1.F to 64-bit integers for BLAS/LAPACK -converting eomicsd_x2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsd' -Making 32_to_64 in ccsd_t -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_t' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccsd_t_doubles.F ccsd_t_singles.F ccsd_t_doubles_l.F ccsd_t_singles_l.F lambda_ccsd_t_left.F ccsd2_q_left.F ccsd2_q_right.F ccsd2_t_left.F ccsdt2_q_left.F ccsdt2_q_right.F cr_ccsd_t_D.F cr_ccsd_t_E.F cr_ccsd_t_N.F lr_ccsd_tq.F cr_qcisd_t.F m2_dot_m1t1.F ccsd_t_singles_l_6dts.F ccsd_t_doubles_l_6dts.F ccsd_t.F -converting ccsd_t_doubles.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_singles.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_doubles_l.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_singles_l.F to 64-bit integers for BLAS/LAPACK -converting lambda_ccsd_t_left.F to 64-bit integers for BLAS/LAPACK -converting ccsd2_q_left.F to 64-bit integers for BLAS/LAPACK -converting ccsd2_q_right.F to 64-bit integers for BLAS/LAPACK -converting ccsd2_t_left.F to 64-bit integers for BLAS/LAPACK -converting ccsdt2_q_left.F to 64-bit integers for BLAS/LAPACK -converting ccsdt2_q_right.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_D.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_E.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_N.F to 64-bit integers for BLAS/LAPACK -converting lr_ccsd_tq.F to 64-bit integers for BLAS/LAPACK -converting cr_qcisd_t.F to 64-bit integers for BLAS/LAPACK -converting m2_dot_m1t1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_singles_l_6dts.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_doubles_l_6dts.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_t' -Making 32_to_64 in cr-eomccsd_t -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cr-eomccsd_t' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 c1_c1.F c2_c2.F c2excit2.F cr_eomccsd_t_n2_1_1_2_2.F cr_eomccsd_t_n2_1_1_2.F cr_eomccsd_t_n2_1_1_3.F cr_eomccsd_t_n2_1_1.F cr_eomccsd_t_n2_1_2.F cr_eomccsd_t_n2_1_3_1.F cr_eomccsd_t_n2_1_3_2_1.F cr_eomccsd_t_n2_1_3_2.F cr_eomccsd_t_n2_1_3_3.F cr_eomccsd_t_n2_1_3.F cr_eomccsd_t_n2_1_4_1.F cr_eomccsd_t_n2_1_4.F cr_eomccsd_t_n2_1_5_1.F cr_eomccsd_t_n2_1_5.F cr_eomccsd_t_n2_1_6_1.F cr_eomccsd_t_n2_1_6.F cr_eomccsd_t_n2_1_7_2.F cr_eomccsd_t_n2_1_7.F cr_eomccsd_t_n2_1_8_2.F cr_eomccsd_t_n2_1_8.F cr_eomccsd_t_n2_1_9.F cr_eomccsd_t_n2_1.F cr_eomccsd_t_n2_2_1_2.F cr_eomccsd_t_n2_2_1_3.F cr_eomccsd_t_n2_2_1_4.F cr_eomccsd_t_n2_2_1.F cr_eomccsd_t_n2_2.F cr_eomccsd_t_n2_3_1.F cr_eomccsd_t_n2_3_2_1.F cr_eomccsd_t_n2_3_2.F cr_eomccsd_t_n2_3_3_2.F cr_eomccsd_t_n2_3_3.F cr_eomccsd_t_n2_3_4.F cr_eomccsd_t_n2_3.F cr_eomccsd_t_n2_4_1_1.F cr_eomccsd_t_n2_4_1_2_1.F cr_eomccsd_t_n2_4_1_2.F cr_eomccsd_t_n2_4_1_3_1.F cr_eomccsd_t_n2_4_1_3.F cr_eomccsd_t_n2_4_1_4.F cr_eomccsd_t_n2_4_1.F cr_eomccsd_t_n2_4_2_2_2.F cr_eomccsd_t_n2_4_2_2.F cr_eomccsd_t_n2_4_2_3.F cr_eomccsd_t_n2_4_2_4.F cr_eomccsd_t_n2_4_2.F cr_eomccsd_t_n2_4.F cr_eomccsd_t_n2_5_2_2_2.F cr_eomccsd_t_n2_5_2_2.F cr_eomccsd_t_n2_5_2_3.F cr_eomccsd_t_n2_5_2.F cr_eomccsd_t_n2_5_3_2.F cr_eomccsd_t_n2_5_3.F cr_eomccsd_t_n2_5_4_2.F cr_eomccsd_t_n2_5_4.F cr_eomccsd_t_n2_5_5_2.F cr_eomccsd_t_n2_5_5.F cr_eomccsd_t_n2_5_6.F cr_eomccsd_t_n2_5.F cr_eomccsd_t_n2_6_2.F cr_eomccsd_t_n2_6_3_2.F cr_eomccsd_t_n2_6_3.F cr_eomccsd_t_n2_6_4.F cr_eomccsd_t_n2_6.F cr_s_m3.F nr0.F q3rexpt2.F t2t12.F creomccsd_t_n2_mem.F cr_eomccsd_t.F q3rexpt2_6dts.F creomccsd_t_n2_mem_6dts.F cr_eomccsd_t_6dts.F cr_ccsd_t_N_6dts.F cr_ccsd_t_E_6dts.F cr_eomccsd_t_6dts_d4d5_parallel.F -converting c1_c1.F to 64-bit integers for BLAS/LAPACK -converting c2_c2.F to 64-bit integers for BLAS/LAPACK -converting c2excit2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_1_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_3_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_5_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_5.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_6_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_6.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_7_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_7.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_8_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_8.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_9.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_2_1_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_2_1_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_2_1_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_2_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_3_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_2_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_2_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_2_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_3_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_4_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_5_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_5.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_6.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_6_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_6_3_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_6_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_6_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_6.F to 64-bit integers for BLAS/LAPACK -converting cr_s_m3.F to 64-bit integers for BLAS/LAPACK -converting nr0.F to 64-bit integers for BLAS/LAPACK -converting q3rexpt2.F to 64-bit integers for BLAS/LAPACK -converting t2t12.F to 64-bit integers for BLAS/LAPACK -converting creomccsd_t_n2_mem.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t.F to 64-bit integers for BLAS/LAPACK -converting q3rexpt2_6dts.F to 64-bit integers for BLAS/LAPACK -converting creomccsd_t_n2_mem_6dts.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_6dts.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_N_6dts.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_E_6dts.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_6dts_d4d5_parallel.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cr-eomccsd_t' -Making 32_to_64 in lrh -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/lrh' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/lrh' -Making 32_to_64 in emb -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/emb' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 c2vt1_s.F c1v.F -converting c2vt1_s.F to 64-bit integers for BLAS/LAPACK -converting c1v.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/emb' -Making 32_to_64 in ccd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccd_e.F ccd_t2.F -converting ccd_e.F to 64-bit integers for BLAS/LAPACK -converting ccd_t2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccd' -Making 32_to_64 in lccd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/lccd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 lccd_e.F lccd_t2.F -converting lccd_e.F to 64-bit integers for BLAS/LAPACK -converting lccd_t2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/lccd' -Making 32_to_64 in lccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/lccsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 lccsd_e.F lccsd_t1.F lccsd_t2.F -converting lccsd_e.F to 64-bit integers for BLAS/LAPACK -converting lccsd_t1.F to 64-bit integers for BLAS/LAPACK -converting lccsd_t2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/lccsd' -Making 32_to_64 in qcisd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/qcisd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 qcisd_e.F qcisd_t1.F qcisd_t2.F -converting qcisd_e.F to 64-bit integers for BLAS/LAPACK -converting qcisd_t1.F to 64-bit integers for BLAS/LAPACK -converting qcisd_t2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/qcisd' -Making 32_to_64 in cc3 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cc3' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cc3_t3.F ccsdt1b_t3.F ccsdt2_t3.F ccsdt3_t3.F eomccsdt1_x3.F eomcc3_x3.F eomccsdt3_x3.F cc3_lambda3.F -converting cc3_t3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt1b_t3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt2_t3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt3_t3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt1_x3.F to 64-bit integers for BLAS/LAPACK -converting eomcc3_x3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt3_x3.F to 64-bit integers for BLAS/LAPACK -converting cc3_lambda3.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cc3' -Making 32_to_64 in mbpt1 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt1' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 mbpt1_t1.F mbpt1_t2.F -converting mbpt1_t1.F to 64-bit integers for BLAS/LAPACK -converting mbpt1_t2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt1' -Making 32_to_64 in mbpt2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt2' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 mbpt2_e.F mbpt2_t1.F mbpt2_t2_b.F mbpt2_t2.F mbpt2_t3.F mbpt2_t1_sd.F mbpt2_t2_sd.F mbpt2_t4.F -converting mbpt2_e.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t1.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t2_b.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t2.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t3.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t1_sd.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t2_sd.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t4.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt2' -Making 32_to_64 in mbpt3 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt3' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 mbpt3_e.F mbpt3_t1.F mbpt3_t2.F mbpt3_t1_sd.F mbpt3_t2_sd.F -converting mbpt3_e.F to 64-bit integers for BLAS/LAPACK -converting mbpt3_t1.F to 64-bit integers for BLAS/LAPACK -converting mbpt3_t2.F to 64-bit integers for BLAS/LAPACK -converting mbpt3_t1_sd.F to 64-bit integers for BLAS/LAPACK -converting mbpt3_t2_sd.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt3' -Making 32_to_64 in mbpt4 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt4' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 mbpt4_e.F -converting mbpt4_e.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mbpt4' -Making 32_to_64 in cis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cis' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cis_x1.F cis_xdiagon.F -converting cis_x1.F to 64-bit integers for BLAS/LAPACK -converting cis_xdiagon.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cis' -Making 32_to_64 in cisd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cisd_c1.F cisd_c2.F cisd_e.F -converting cisd_c1.F to 64-bit integers for BLAS/LAPACK -converting cisd_c2.F to 64-bit integers for BLAS/LAPACK -converting cisd_e.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisd' -Making 32_to_64 in cisdt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisdt' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cisdt_c1.F cisdt_c2.F cisdt_c3.F cisdt_e.F -converting cisdt_c1.F to 64-bit integers for BLAS/LAPACK -converting cisdt_c2.F to 64-bit integers for BLAS/LAPACK -converting cisdt_c3.F to 64-bit integers for BLAS/LAPACK -converting cisdt_e.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisdt' -Making 32_to_64 in cisdtq -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisdtq' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cisdtq_c1.F cisdtq_c2.F cisdtq_c3.F cisdtq_c4.F cisdtq_e.F -converting cisdtq_c1.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_c2.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_c3.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_c4.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_e.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisdtq' -Making 32_to_64 in ccsd_act -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_act' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccsd_ea.F ccsd_t1a.F ccsd_t2a.F diag1_act2.F diag2_act2.F -converting ccsd_ea.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t1a.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t2a.F to 64-bit integers for BLAS/LAPACK -converting diag1_act2.F to 64-bit integers for BLAS/LAPACK -converting diag2_act2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_act' -Making 32_to_64 in eomccsd_act -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsd_act' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 eomccsd_x1a.F eomccsd_x2a.F q2na_hc1.F -converting eomccsd_x1a.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x2a.F to 64-bit integers for BLAS/LAPACK -converting q2na_hc1.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsd_act' -Making 32_to_64 in cr_eomccsd_t_act -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cr_eomccsd_t_act' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cr_ccsd_t_E_act.F q3rexpt2_act.F cr_ccsd_t_N_act.F creomccsd_t_n2_act_mem.F cr_eomt_simac.F ccsd_t_d_act.F cr_eomccsd_t_act.F cr_eomccsd_tasim.F -converting cr_ccsd_t_E_act.F to 64-bit integers for BLAS/LAPACK -converting q3rexpt2_act.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_N_act.F to 64-bit integers for BLAS/LAPACK -converting creomccsd_t_n2_act_mem.F to 64-bit integers for BLAS/LAPACK -converting cr_eomt_simac.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_d_act.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_act.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_tasim.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cr_eomccsd_t_act' -Making 32_to_64 in sort -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/sort' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/sort' -Making 32_to_64 in ducc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ducc' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 rot_vir.F map_hcore.F -converting rot_vir.F to 64-bit integers for BLAS/LAPACK -converting map_hcore.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ducc' -Making 32_to_64 in ucc4 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ucc4' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ucc4_e_new.F ucc4_t1_new.F ucc4_t2.F ucc4_t2_t2_v_t.F ucc4_t3.F -converting ucc4_e_new.F to 64-bit integers for BLAS/LAPACK -converting ucc4_t1_new.F to 64-bit integers for BLAS/LAPACK -converting ucc4_t2.F to 64-bit integers for BLAS/LAPACK -converting ucc4_t2_t2_v_t.F to 64-bit integers for BLAS/LAPACK -converting ucc4_t3.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ucc4' -Making 32_to_64 in eaccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eaccsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 eaccsd_x1.F eaccsd_x2.F tce_print_eax1.F tce_print_eax2.F tce_eax1_offset.F tce_eax2_offset.F tce_eom_eaxguess.F tce_jacobi_eax1.F tce_jacobi_eax2.F -converting eaccsd_x1.F to 64-bit integers for BLAS/LAPACK -converting eaccsd_x2.F to 64-bit integers for BLAS/LAPACK -converting tce_print_eax1.F to 64-bit integers for BLAS/LAPACK -converting tce_print_eax2.F to 64-bit integers for BLAS/LAPACK -converting tce_eax1_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_eax2_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_eom_eaxguess.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_eax1.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_eax2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eaccsd' -Making 32_to_64 in ipccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ipccsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ipccsd_x1.F ipccsd_x2.F tce_print_ipx1.F tce_print_ipx2.F tce_ipx1_offset.F tce_ipx2_offset.F tce_eom_ipxguess.F tce_jacobi_ipx1.F tce_jacobi_ipx2.F -converting ipccsd_x1.F to 64-bit integers for BLAS/LAPACK -converting ipccsd_x2.F to 64-bit integers for BLAS/LAPACK -converting tce_print_ipx1.F to 64-bit integers for BLAS/LAPACK -converting tce_print_ipx2.F to 64-bit integers for BLAS/LAPACK -converting tce_ipx1_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_ipx2_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_eom_ipxguess.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_ipx1.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_ipx2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ipccsd' -Making 32_to_64 in ccsdt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsdt' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccsdt_e.F ccsdt_t1a.F ccsdt_t1.F ccsdt_t2a.F ccsdt_t2.F ccsdt_t3_1_2_2_2.F ccsdt_t3_1_2_2.F ccsdt_t3_1_2_3.F ccsdt_t3_1_2.F ccsdt_t3_1_3_2.F ccsdt_t3_1_3.F ccsdt_t3_1_4_2.F ccsdt_t3_1_4.F ccsdt_t3_1_5_2.F ccsdt_t3_1_5.F ccsdt_t3_1_6.F ccsdt_t3_1_7.F ccsdt_t3_1.F ccsdt_t3_2_2.F ccsdt_t3_2_3_2.F ccsdt_t3_2_3.F ccsdt_t3_2_4.F ccsdt_t3_2_5.F ccsdt_t3_2.F ccsdt_t3_3_2_2.F ccsdt_t3_3_2.F ccsdt_t3_3_3.F ccsdt_t3_3_4.F ccsdt_t3_3.F ccsdt_t3_4_2.F ccsdt_t3_4_3.F ccsdt_t3_4.F ccsdt_t3_5_2_2.F ccsdt_t3_5_2.F ccsdt_t3_5_3.F ccsdt_t3_5.F ccsdt_t3_6_2.F ccsdt_t3_6_3.F ccsdt_t3_6.F ccsdt_t3_7.F ccsdt_t3_8_1_2_2.F ccsdt_t3_8_1_2.F ccsdt_t3_8_1_3.F ccsdt_t3_8_1_4.F ccsdt_t3_8_1.F ccsdt_t3_8_2_2.F ccsdt_t3_8_2.F ccsdt_t3_8_3_2.F ccsdt_t3_8_3.F ccsdt_t3_8_4.F ccsdt_t3_8_5_1.F ccsdt_t3_8_5.F ccsdt_t3_8.F ccsdt_t3_9_1.F ccsdt_t3_9.F ccsdt_t3a_1_2_2_2.F ccsdt_t3a_1_2_2.F ccsdt_t3a_1_2_3.F ccsdt_t3a_1_2.F ccsdt_t3a_1_3_2.F ccsdt_t3a_1_3.F ccsdt_t3a_1_4_2.F ccsdt_t3a_1_4.F ccsdt_t3a_1_5_2.F ccsdt_t3a_1_5.F ccsdt_t3a_1_6.F ccsdt_t3a_1_7.F ccsdt_t3a_1.F ccsdt_t3a_2_2.F ccsdt_t3a_2_3_2.F ccsdt_t3a_2_3.F ccsdt_t3a_2_4.F ccsdt_t3a_2_5.F ccsdt_t3a_2.F ccsdt_t3a_3_2_2.F ccsdt_t3a_3_2.F ccsdt_t3a_3_3.F ccsdt_t3a_3_4.F ccsdt_t3a_3.F ccsdt_t3a_4_2.F ccsdt_t3a_4_3.F ccsdt_t3a_4.F ccsdt_t3a_5_2_2.F ccsdt_t3a_5_2.F ccsdt_t3a_5_3.F ccsdt_t3a_5.F ccsdt_t3a_6_2.F ccsdt_t3a_6_3.F ccsdt_t3a_6.F ccsdt_t3a_7.F ccsdt_t3a_8_1_2_2.F ccsdt_t3a_8_1_2.F ccsdt_t3a_8_1_3.F ccsdt_t3a_8_1_4.F ccsdt_t3a_8_1.F ccsdt_t3a_8_2_2.F ccsdt_t3a_8_2.F ccsdt_t3a_8_3_2.F ccsdt_t3a_8_3.F ccsdt_t3a_8_4.F ccsdt_t3a_8_5_1.F ccsdt_t3a_8_5.F ccsdt_t3a_8.F ccsdt_t3a_9_1.F ccsdt_t3a_9.F -converting ccsdt_e.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t1a.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t2a.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_3_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_3_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_4_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_5_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_5_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_6_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_9_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_9.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_3_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_3_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_4_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_5_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_5_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_6_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_9_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_9.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsdt' -Making 32_to_64 in ccsdt_lambda -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsdt_lambda' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccsdt_density1.F ccsdt_lambda1_10_1.F ccsdt_lambda1_10_2.F ccsdt_lambda1_10_3.F ccsdt_lambda1_10.F ccsdt_lambda1_11_1.F ccsdt_lambda1_11_2.F ccsdt_lambda1_11_3.F ccsdt_lambda1_11.F ccsdt_lambda1_12_1.F ccsdt_lambda1_12_2.F ccsdt_lambda1_12_3.F ccsdt_lambda1_12.F ccsdt_lambda1_13_1.F ccsdt_lambda1_13_2.F ccsdt_lambda1_13.F ccsdt_lambda1_14_1.F ccsdt_lambda1_14_2.F ccsdt_lambda1_14_3_1.F ccsdt_lambda1_14_3_2.F ccsdt_lambda1_14_3_3_1.F ccsdt_lambda1_14_3_3_2.F ccsdt_lambda1_14_3_3.F ccsdt_lambda1_14_3.F ccsdt_lambda1_14_4_1.F ccsdt_lambda1_14_4.F ccsdt_lambda1_14_5_1.F ccsdt_lambda1_14_5_2.F ccsdt_lambda1_14_5.F ccsdt_lambda1_14_6_1.F ccsdt_lambda1_14_6.F ccsdt_lambda1_14_7_1.F ccsdt_lambda1_14_7.F ccsdt_lambda1_14_8_1.F ccsdt_lambda1_14_8.F ccsdt_lambda1_14_9_1_1.F ccsdt_lambda1_14_9_1.F ccsdt_lambda1_14_9.F ccsdt_lambda1_14.F ccsdt_lambda1_15_1.F ccsdt_lambda1_15_2.F ccsdt_lambda1_15_3_1.F ccsdt_lambda1_15_3.F ccsdt_lambda1_15_4_1.F ccsdt_lambda1_15_4.F ccsdt_lambda1_15.F ccsdt_lambda1_16_1.F ccsdt_lambda1_16_2.F ccsdt_lambda1_16_3_1.F ccsdt_lambda1_16_3_2.F ccsdt_lambda1_16_3.F ccsdt_lambda1_16_4_1.F ccsdt_lambda1_16_4.F ccsdt_lambda1_16.F ccsdt_lambda1_17_1.F ccsdt_lambda1_17.F ccsdt_lambda1_18_1_2.F ccsdt_lambda1_18_1_3.F ccsdt_lambda1_18_1_4.F ccsdt_lambda1_18_1.F ccsdt_lambda1_18_2_2.F ccsdt_lambda1_18_2.F ccsdt_lambda1_18_3_2.F ccsdt_lambda1_18_3.F ccsdt_lambda1_18_4.F ccsdt_lambda1_18_5_1.F ccsdt_lambda1_18_5.F ccsdt_lambda1_18_6_1_1.F ccsdt_lambda1_18_6_1.F ccsdt_lambda1_18_6.F ccsdt_lambda1_18.F ccsdt_lambda1_19_1.F ccsdt_lambda1_19.F ccsdt_lambda1_20_1_1.F ccsdt_lambda1_20_1.F ccsdt_lambda1_20.F ccsdt_lambda1_21_1_1.F ccsdt_lambda1_21_1.F ccsdt_lambda1_21_2_1_1.F ccsdt_lambda1_21_2_1.F ccsdt_lambda1_21_2.F ccsdt_lambda1_21.F ccsdt_lambda1_2_2_2.F ccsdt_lambda1_2_2.F ccsdt_lambda1_2_3.F ccsdt_lambda1_2_4.F ccsdt_lambda1_2.F ccsdt_lambda1_3_2.F ccsdt_lambda1_3_3_1.F ccsdt_lambda1_3_3.F ccsdt_lambda1_3.F ccsdt_lambda1_4.F ccsdt_lambda1_5_2_2_2.F ccsdt_lambda1_5_2_2.F ccsdt_lambda1_5_2_3.F ccsdt_lambda1_5_2_4.F ccsdt_lambda1_5_2.F ccsdt_lambda1_5_3_2.F ccsdt_lambda1_5_3.F ccsdt_lambda1_5_4.F ccsdt_lambda1_5_5_2.F ccsdt_lambda1_5_5.F ccsdt_lambda1_5_6_2.F ccsdt_lambda1_5_6.F ccsdt_lambda1_5_7.F ccsdt_lambda1_5_8.F ccsdt_lambda1_5.F ccsdt_lambda1_6_2_2_2.F ccsdt_lambda1_6_2_2.F ccsdt_lambda1_6_2_3.F ccsdt_lambda1_6_2.F ccsdt_lambda1_6_3_2.F ccsdt_lambda1_6_3.F ccsdt_lambda1_6_4_2.F ccsdt_lambda1_6_4.F ccsdt_lambda1_6_5_2.F ccsdt_lambda1_6_5.F ccsdt_lambda1_6_6.F ccsdt_lambda1_6_7.F ccsdt_lambda1_6.F ccsdt_lambda1_7_2.F ccsdt_lambda1_7.F ccsdt_lambda1_8_10_2.F ccsdt_lambda1_8_10.F ccsdt_lambda1_8_11.F ccsdt_lambda1_8_12_1.F ccsdt_lambda1_8_12_2.F ccsdt_lambda1_8_12_3.F ccsdt_lambda1_8_12.F ccsdt_lambda1_8_13_1.F ccsdt_lambda1_8_13_2.F ccsdt_lambda1_8_13_3.F ccsdt_lambda1_8_13.F ccsdt_lambda1_8_14_1.F ccsdt_lambda1_8_14_2.F ccsdt_lambda1_8_14.F ccsdt_lambda1_8_2_2_2_2.F ccsdt_lambda1_8_2_2_2.F ccsdt_lambda1_8_2_2_3.F ccsdt_lambda1_8_2_2.F ccsdt_lambda1_8_2_3_2.F ccsdt_lambda1_8_2_3.F ccsdt_lambda1_8_2_4.F ccsdt_lambda1_8_2_5_1.F ccsdt_lambda1_8_2_5.F ccsdt_lambda1_8_2.F ccsdt_lambda1_8_3_2.F ccsdt_lambda1_8_3.F ccsdt_lambda1_8_4_2_1.F ccsdt_lambda1_8_4_2.F ccsdt_lambda1_8_4.F ccsdt_lambda1_8_5_2_1.F ccsdt_lambda1_8_5_2.F ccsdt_lambda1_8_5.F ccsdt_lambda1_8_6_2_2.F ccsdt_lambda1_8_6_2.F ccsdt_lambda1_8_6_3.F ccsdt_lambda1_8_6.F ccsdt_lambda1_8_7_2.F ccsdt_lambda1_8_7_3.F ccsdt_lambda1_8_7.F ccsdt_lambda1_8_8.F ccsdt_lambda1_8_9_2.F ccsdt_lambda1_8_9.F ccsdt_lambda1_8.F ccsdt_lambda1_9_2.F ccsdt_lambda1_9_3.F ccsdt_lambda1_9_4_1.F ccsdt_lambda1_9_4_2.F ccsdt_lambda1_9_4_3.F ccsdt_lambda1_9_4.F ccsdt_lambda1_9_5_1.F ccsdt_lambda1_9_5_2.F ccsdt_lambda1_9_5.F ccsdt_lambda1_9_6_1.F ccsdt_lambda1_9_6.F ccsdt_lambda1_9.F ccsdt_lambda2_10_2_2_2.F ccsdt_lambda2_10_2_2.F ccsdt_lambda2_10_2_3.F ccsdt_lambda2_10_2_4.F ccsdt_lambda2_10_2.F ccsdt_lambda2_10_3_2.F ccsdt_lambda2_10_3_3.F ccsdt_lambda2_10_3.F ccsdt_lambda2_10_4.F ccsdt_lambda2_10_5_2.F ccsdt_lambda2_10_5.F ccsdt_lambda2_10_6.F ccsdt_lambda2_10_7.F ccsdt_lambda2_10_8.F ccsdt_lambda2_10.F ccsdt_lambda2_11_2_2_2.F ccsdt_lambda2_11_2_2.F ccsdt_lambda2_11_2_3.F ccsdt_lambda2_11_2.F ccsdt_lambda2_11_3_2.F ccsdt_lambda2_11_3.F ccsdt_lambda2_11_4_2.F ccsdt_lambda2_11_4.F ccsdt_lambda2_11_5_2.F ccsdt_lambda2_11_5.F ccsdt_lambda2_11_6.F ccsdt_lambda2_11_7.F ccsdt_lambda2_11.F ccsdt_lambda2_12_2.F ccsdt_lambda2_12_3_2.F ccsdt_lambda2_12_3.F ccsdt_lambda2_12_4.F ccsdt_lambda2_12_5.F ccsdt_lambda2_12_6_1.F ccsdt_lambda2_12_6.F ccsdt_lambda2_12_7_1.F ccsdt_lambda2_12_7.F ccsdt_lambda2_12.F ccsdt_lambda2_13_1.F ccsdt_lambda2_13_2.F ccsdt_lambda2_13_3.F ccsdt_lambda2_13.F ccsdt_lambda2_14_1.F ccsdt_lambda2_14_2.F ccsdt_lambda2_14.F ccsdt_lambda2_15_1.F ccsdt_lambda2_15_2.F ccsdt_lambda2_15.F ccsdt_lambda2_16_1.F ccsdt_lambda2_16_2.F ccsdt_lambda2_16.F ccsdt_lambda2_17_1.F ccsdt_lambda2_17.F ccsdt_lambda2_18_1.F ccsdt_lambda2_18_2.F ccsdt_lambda2_18.F ccsdt_lambda2_19_1.F ccsdt_lambda2_19_2.F ccsdt_lambda2_19_3_1.F ccsdt_lambda2_19_3.F ccsdt_lambda2_19_4_1.F ccsdt_lambda2_19_4.F ccsdt_lambda2_19.F ccsdt_lambda2_20_1.F ccsdt_lambda2_20.F ccsdt_lambda2_21_1.F ccsdt_lambda2_21.F ccsdt_lambda2_22_1.F ccsdt_lambda2_2_2.F ccsdt_lambda2_22.F ccsdt_lambda2_23_1.F ccsdt_lambda2_23_2_1.F ccsdt_lambda2_23_2_2.F ccsdt_lambda2_23_2.F ccsdt_lambda2_23_3_1.F ccsdt_lambda2_23_3.F ccsdt_lambda2_23.F ccsdt_lambda2_24_1_1.F ccsdt_lambda2_24_1.F ccsdt_lambda2_24.F ccsdt_lambda2_25_1_1.F ccsdt_lambda2_25_1.F ccsdt_lambda2_25.F ccsdt_lambda2_26_1_1.F ccsdt_lambda2_26_1.F ccsdt_lambda2_26_2_1_1.F ccsdt_lambda2_26_2_1.F ccsdt_lambda2_26_2.F ccsdt_lambda2_26.F ccsdt_lambda2_2.F ccsdt_lambda2_3_2.F ccsdt_lambda2_3.F ccsdt_lambda2_4.F ccsdt_lambda2_5_2_2.F ccsdt_lambda2_5_2.F ccsdt_lambda2_5_3.F ccsdt_lambda2_5_4.F ccsdt_lambda2_5.F ccsdt_lambda2_6_2.F ccsdt_lambda2_6_3.F ccsdt_lambda2_6_4_1.F ccsdt_lambda2_6_4.F ccsdt_lambda2_6.F ccsdt_lambda2_7_2_2.F ccsdt_lambda2_7_2.F ccsdt_lambda2_7_3.F ccsdt_lambda2_7.F ccsdt_lambda2_8_2.F ccsdt_lambda2_8_3.F ccsdt_lambda2_8.F ccsdt_lambda2_9.F ccsdt_lambda3.F -converting ccsdt_density1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_10_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_10_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_10_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_10.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_11_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_11_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_11_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_11.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_12_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_12_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_12_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_12.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_13_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_13_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_13.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_6_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_7_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_8_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_9_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_9_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_9.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_17_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_17.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_6_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_19_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_19.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_20_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_20_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_20.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21_2_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_7_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_10_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_10.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_11.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_12_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_12_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_12_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_12.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_13_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_13_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_13_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_13.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_14_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_14_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_14.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_5_2_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_6_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_6_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_7_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_7_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_9_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_9.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_4_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_6_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_6_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_7_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_13_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_13_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_13_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_13.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_14_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_14_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_14.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_15_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_15_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_15.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_16_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_16_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_16.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_17_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_17.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_18_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_18_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_18.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_20_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_20.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_21_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_21.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_22_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_22.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_2_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_24_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_24_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_24.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_25_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_25_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_25.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26_2_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_5_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_5_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_5_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_6_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_6_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_6_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_7_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_7_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_7_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_8_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_8_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_9.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda3.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsdt_lambda' -Making 32_to_64 in eomccsdt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsdt' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 eomccsdt_denominator.F eomccsdt_density1_1_1.F eomccsdt_density1_1_2.F eomccsdt_density1_1_3.F eomccsdt_density1_1.F eomccsdt_density1_2_1.F eomccsdt_density1_2_2_1.F eomccsdt_density1_2_2.F eomccsdt_density1_2.F eomccsdt_density1_3_1.F eomccsdt_density1_3_2.F eomccsdt_density1_3_3.F eomccsdt_density1_3_4_1.F eomccsdt_density1_3_4_2.F eomccsdt_density1_3_4_3.F eomccsdt_density1_3_4.F eomccsdt_density1_3_5_1.F eomccsdt_density1_3_5_2.F eomccsdt_density1_3_5.F eomccsdt_density1_3_6_1.F eomccsdt_density1_3_6.F eomccsdt_density1_3.F eomccsdt_density1_4_1.F eomccsdt_density1_4_2_1.F eomccsdt_density1_4_2.F eomccsdt_density1_4.F eomccsdt_density1_5_10_1.F eomccsdt_density1_5_10_2_1.F eomccsdt_density1_5_10_2_2.F eomccsdt_density1_5_10_2.F eomccsdt_density1_5_10_3_1.F eomccsdt_density1_5_10_3.F eomccsdt_density1_5_10.F eomccsdt_density1_5_11_1.F eomccsdt_density1_5_11.F eomccsdt_density1_5_12_1.F eomccsdt_density1_5_12.F eomccsdt_density1_5_13_1_1.F eomccsdt_density1_5_13_1.F eomccsdt_density1_5_13.F eomccsdt_density1_5_1.F eomccsdt_density1_5_2.F eomccsdt_density1_5_3_1.F eomccsdt_density1_5_3_2.F eomccsdt_density1_5_3_3.F eomccsdt_density1_5_3_4_1.F eomccsdt_density1_5_3_4_2.F eomccsdt_density1_5_3_4_3.F eomccsdt_density1_5_3_4.F eomccsdt_density1_5_3_5_1.F eomccsdt_density1_5_3_5_2.F eomccsdt_density1_5_3_5.F eomccsdt_density1_5_3_6_1.F eomccsdt_density1_5_3_6.F eomccsdt_density1_5_3.F eomccsdt_density1_5_4_1.F eomccsdt_density1_5_4_2.F eomccsdt_density1_5_4_3.F eomccsdt_density1_5_4.F eomccsdt_density1_5_5_1.F eomccsdt_density1_5_5_2.F eomccsdt_density1_5_5_3.F eomccsdt_density1_5_5.F eomccsdt_density1_5_6_1.F eomccsdt_density1_5_6_2.F eomccsdt_density1_5_6.F eomccsdt_density1_5_7_1.F eomccsdt_density1_5_7.F eomccsdt_density1_5_8_1.F eomccsdt_density1_5_8_2.F eomccsdt_density1_5_8_3.F eomccsdt_density1_5_8.F eomccsdt_density1_5_9_1.F eomccsdt_density1_5_9_2.F eomccsdt_density1_5_9.F eomccsdt_density1_5.F eomccsdt_density1_6_1.F eomccsdt_density1_6_2.F eomccsdt_density1_6_3_1.F eomccsdt_density1_6_3_2.F eomccsdt_density1_6_3.F eomccsdt_density1_6_4_1.F eomccsdt_density1_6_4_2.F eomccsdt_density1_6_4.F eomccsdt_density1_6_5_1.F eomccsdt_density1_6_5.F eomccsdt_density1_6.F eomccsdt_x1a.F eomccsdt_x1.F eomccsdt_x2a_all12.F eomccsdt_x2a_all15.F eomccsdt_x2a_all18.F eomccsdt_x2a_all3.F eomccsdt_x2a_all6.F eomccsdt_x2a_all9.F eomccsdt_x2_all12.F eomccsdt_x2_all15.F eomccsdt_x2_all18.F eomccsdt_x2_all3.F eomccsdt_x2_all6.F eomccsdt_x2_all9.F eomccsdt_x3a_all12.F eomccsdt_x3a_all15.F eomccsdt_x3a_all17.F eomccsdt_x3a_all3.F eomccsdt_x3a_all6.F eomccsdt_x3a_all9.F eomccsdt_x3_all12.F eomccsdt_x3_all15.F eomccsdt_x3_all17.F eomccsdt_x3_all3.F eomccsdt_x3_all6.F eomccsdt_x3_all9.F eomccsdt_y1_all12.F eomccsdt_y1_all15.F eomccsdt_y1_all18.F eomccsdt_y1_all20.F eomccsdt_y1_all3.F eomccsdt_y1_all6.F eomccsdt_y1_all9.F eomccsdt_y2_all12.F eomccsdt_y2_all15.F eomccsdt_y2_all18.F eomccsdt_y2_all21.F eomccsdt_y2_all24.F eomccsdt_y2_all25.F eomccsdt_y2_all3.F eomccsdt_y2_all6.F eomccsdt_y2_all9.F eomccsdt_y3.F -converting eomccsdt_denominator.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_1_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_1_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_1_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_2_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_2_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_4_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_4_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_4.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_5_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_5.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_6_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_4_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_4_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_4.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_2_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_2_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_3_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_11_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_11.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_12_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_13_1_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_13_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_13.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_4_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_4_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_4.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_5_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_5.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_6_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_4_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_4_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_4_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_4.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_5_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_5_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_5_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_5.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_6_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_6_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_7_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_7.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_8_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_8_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_8_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_8.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_9_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_9_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_3_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_3_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_4_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_4_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_4.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_5_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_5.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x1a.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all18.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all18.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all17.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all17.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all18.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all20.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all18.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all21.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all24.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all25.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y3.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eomccsdt' -Making 32_to_64 in ccsd_alpha -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_alpha' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 alpha_1_1_1.F alpha_1_1_2.F alpha_1_1_3_1.F alpha_1_1_3_2.F alpha_1_1_3.F alpha_1_1_4_1.F alpha_1_1_4_2.F alpha_1_1_4.F alpha_1_1_5_1.F alpha_1_1_5.F alpha_1_1_6_1.F alpha_1_1_6.F alpha_1_1.F alpha_1_2_1.F alpha_1_2_2.F alpha_1_2.F alpha_1_3_1.F alpha_1_3.F alpha_1_4_1.F alpha_1_4.F alpha_1.F alpha_2_1_1.F alpha_2_1.F alpha_2_2_1_1.F alpha_2_2_1_2.F alpha_2_2_1.F alpha_2_2_2_1.F alpha_2_2_2_2.F alpha_2_2_2.F alpha_2_2_3_1.F alpha_2_2_3.F alpha_2_2_4_1.F alpha_2_2_4.F alpha_2_2.F alpha_2_3_1_1.F alpha_2_3_1_2.F alpha_2_3_1_3_1.F alpha_2_3_1_3.F alpha_2_3_1_4_1.F alpha_2_3_1_4.F alpha_2_3_1.F alpha_2_3_2_1.F alpha_2_3_2_2.F alpha_2_3_2_3_1.F alpha_2_3_2_3.F alpha_2_3_2_4_1.F alpha_2_3_2_4.F alpha_2_3_2.F alpha_2_3_3_1.F alpha_2_3_3.F alpha_2_3_4_1.F alpha_2_3_4.F alpha_2_3_5_1.F alpha_2_3_5.F alpha_2_3_6_1.F alpha_2_3_6.F alpha_2_3_7_1.F alpha_2_3_7.F alpha_2_3_8_1.F alpha_2_3_8.F alpha_2_3_9_1_1.F alpha_2_3_9_1.F alpha_2_3_9_2_1.F alpha_2_3_9_2.F alpha_2_3_9.F alpha_2_3.F alpha_2_4_1_1.F alpha_2_4_1.F alpha_2_4.F alpha_2_5_10_1_1.F alpha_2_5_10_1.F alpha_2_5_10_2_1.F alpha_2_5_10_2.F alpha_2_5_10_3_1.F alpha_2_5_10_3.F alpha_2_5_10_4_1.F alpha_2_5_10_4.F alpha_2_5_10_5_1.F alpha_2_5_10_5.F alpha_2_5_10_6_1.F alpha_2_5_10_6.F alpha_2_5_10_7_1.F alpha_2_5_10_7.F alpha_2_5_10_8_1_1.F alpha_2_5_10_8_1.F alpha_2_5_10_8.F alpha_2_5_10.F alpha_2_5_11_1_1.F alpha_2_5_11_1.F alpha_2_5_1_1.F alpha_2_5_11.F alpha_2_5_12_1_1.F alpha_2_5_12_1.F alpha_2_5_1_2.F alpha_2_5_12.F alpha_2_5_13_1_1.F alpha_2_5_1_3_1.F alpha_2_5_13_1.F alpha_2_5_13_2_1.F alpha_2_5_13_2.F alpha_2_5_1_3.F alpha_2_5_13.F alpha_2_5_14_1_1.F alpha_2_5_14_1.F alpha_2_5_14_2_1.F alpha_2_5_14_2.F alpha_2_5_14.F alpha_2_5_1.F alpha_2_5_2_1.F alpha_2_5_2.F alpha_2_5_3_1.F alpha_2_5_3_2.F alpha_2_5_3.F alpha_2_5_4_1.F alpha_2_5_4_2_1.F alpha_2_5_4_2.F alpha_2_5_4.F alpha_2_5_5_1.F alpha_2_5_5_2.F alpha_2_5_5.F alpha_2_5_6_1.F alpha_2_5_6.F alpha_2_5_7_1.F alpha_2_5_7.F alpha_2_5_8_1.F alpha_2_5_8.F alpha_2_5_9_1.F alpha_2_5_9.F alpha_2_5.F alpha_2_6_1_1.F alpha_2_6_1.F alpha_2_6.F alpha_2_7_1_1.F alpha_2_7_1_2_1.F alpha_2_7_1_2.F alpha_2_7_1.F alpha_2_7_2_1.F alpha_2_7_2.F alpha_2_7_3_1.F alpha_2_7_3.F alpha_2_7_4_1.F alpha_2_7_4_2_1.F alpha_2_7_4_2.F alpha_2_7_4.F alpha_2_7_5_1.F alpha_2_7_5.F alpha_2_7_6_1.F alpha_2_7_6.F alpha_2_7_7_1_1.F alpha_2_7_7_1.F alpha_2_7_7.F alpha_2_7.F alpha_2_8_1_1.F alpha_2_8_1.F alpha_2_8_2_1.F alpha_2_8_2.F alpha_2_8_3_1.F alpha_2_8_3.F alpha_2_8_4_1_1.F alpha_2_8_4_1_2_1.F alpha_2_8_4_1_2.F alpha_2_8_4_1.F alpha_2_8_4_2_1.F alpha_2_8_4_2.F alpha_2_8_4_3_1.F alpha_2_8_4_3_2_1.F alpha_2_8_4_3_2.F alpha_2_8_4_3.F alpha_2_8_4_4_1.F alpha_2_8_4_4.F alpha_2_8_4_5_1_1.F alpha_2_8_4_5_1.F alpha_2_8_4_5.F alpha_2_8_4.F alpha_2_8_5_1_1.F alpha_2_8_5_1.F alpha_2_8_5_2_1.F alpha_2_8_5_2.F alpha_2_8_5.F alpha_2_8_6_1_1.F alpha_2_8_6_1.F alpha_2_8_6_2_1.F alpha_2_8_6_2.F alpha_2_8_6_3_1.F alpha_2_8_6_3.F alpha_2_8_6_4_1.F alpha_2_8_6_4.F alpha_2_8_6.F alpha_2_8_7_1_1.F alpha_2_8_7_1.F alpha_2_8_7.F alpha_2_8_8_1_1.F alpha_2_8_8_1.F alpha_2_8_8.F alpha_2_8.F alpha_2.F dip_r_1_1.F dip_r_1_2.F dip_r_1.F dip_r_2.F dip_r.F -converting alpha_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_4_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_8_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_8.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_9_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_9_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_9_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_9_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_9.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_8_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_8.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_11_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_11_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_11.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_12_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_12_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_12.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_13_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_13_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_13_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_13_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_1_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_13.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_14_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_14_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_14_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_14_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_14.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_3_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_4_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_5_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_8_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_8.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_9_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_9.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_4_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_3_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_5_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_5_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_8_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_8.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8.F to 64-bit integers for BLAS/LAPACK -converting alpha_2.F to 64-bit integers for BLAS/LAPACK -converting dip_r_1_1.F to 64-bit integers for BLAS/LAPACK -converting dip_r_1_2.F to 64-bit integers for BLAS/LAPACK -converting dip_r_1.F to 64-bit integers for BLAS/LAPACK -converting dip_r_2.F to 64-bit integers for BLAS/LAPACK -converting dip_r.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_alpha' -Making 32_to_64 in ccsd_beta -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_beta' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 beta_1_all.F beta_2_all.F beta_3_all.F beta_4_all.F beta_1_3_3_1_1.F beta_1_4_1_2_1.F beta_1_3_1_4_1.F beta_3_7_5_1_1.F beta_3_1_3_1.F beta_3_2_1_2.F beta_1_4_2_2.F beta_1_3_4_1.F beta_1_4_1_4.F beta_1_3_1_7.F beta_3_7_2_1.F beta_3_2_9_2.F beta_3_3_1.F beta_4_1_2.F beta_3_2_3.F beta_3_4_11_1.F beta_3_4_10_3.F beta_1_4_5.F beta_1_3_7.F beta_1_4_1_1_2_1.F beta_4_3.F beta_3_5.F beta_1_4_2_1_1.F beta_1_4_6_3_1.F beta_3_7_4_3_1.F beta_3_2_2_1.F beta_1_4_3_1.F beta_3_2_1_3.F beta_3_4_10_1_1.F beta_1_4_1_5.F beta_1_3_1_8.F beta_3_6_4_1.F beta_3_4_7_1.F beta_4_2_1.F beta_3_2_4.F beta_1_4_6.F beta_3_4_10_4.F beta_1_3_8.F beta_4_4.F beta_3_6.F beta_3_7_4_5_1_1.F beta_1_1_1_1_1.F beta_1_4_1_3_1.F beta_1_3_1_5_1.F beta_3_6_1_2_1.F beta_3_6_7_1_1.F beta_3_7_5_2_1.F beta_3_7_4_3_2.F beta_3_3_1_1.F beta_3_2_2_2.F beta_3_1_4_1.F beta_3_2_1_4.F beta_1_3_5_1.F beta_1_4_3_2.F beta_3_7_3_1.F beta_3_6_4_2.F beta_3_4_1.F beta_3_4_12_1.F beta_3_2_5.F beta_3_4_10_5.F beta_1_4_6_1_1_1.F beta_3_7.F beta_1_3_4_1_1.F beta_1_4_2_2_1.F beta_1_4_1_3_2.F beta_3_4_4_2_1.F beta_3_7_6_1_1.F beta_3_7_4_4_1.F beta_3_2_3_1.F beta_3_4_10_2_1.F beta_3_2_2_3.F beta_1_4_4_1.F beta_1_4_3_3.F beta_3_6_5_1.F beta_3_4_8_1.F beta_4_3_1.F beta_3_4_2.F beta_3_2_6.F beta_3_4_10_6.F beta_1_1_1_2_1.F beta_1_4_3_1_1.F beta_3_2_1_3_1.F beta_1_4_1_4_1.F beta_1_3_1_6_1.F beta_1_1_1_1.F beta_3_4_11_1_1.F beta_1_3_6_1.F beta_3_2_2_4.F beta_1_4_3_4.F beta_3_7_4_1.F beta_4_3_2.F beta_3_5_1.F beta_3_4_3.F beta_3_4_13_1.F beta_3_2_7.F beta_3_4_10_7.F beta_1_1_2_1_1.F beta_3_7_6_2_1.F beta_3_7_4_5_1.F beta_1_1_1_2.F beta_3_4_1_1.F beta_3_2_4_1.F beta_1_4_5_1.F beta_3_4_10_3_1.F beta_1_3_6_2.F beta_3_7_4_2.F beta_3_6_6_1.F beta_3_4_9_1.F beta_4_4_1.F beta_4_3_3.F beta_3_4_4.F beta_3_4_13_2.F beta_3_2_8.F beta_3_4_10_8.F beta_1_4_6_2_1_1.F beta_1_3_8_1_1_1.F beta_1_2_1_1_1.F beta_1_4_3_2_1.F beta_1_3_5_1_1.F beta_3_2_1_4_1.F beta_1_4_1_5_1.F beta_1_3_1_7_1.F beta_3_7_7_1_1.F beta_1_1_2_1.F beta_3_4_1_2.F beta_1_3_7_1.F beta_3_7_5_1.F beta_3_7_4_3.F beta_1_1_1.F beta_3_6_1.F beta_4_3_4.F beta_3_4_14_1.F beta_3_4_5.F beta_3_2_9.F beta_1_4_1_3_2_1.F beta_1_1_2_2_1.F beta_1_4_4_1_1.F beta_3_2_2_3_1.F beta_3_7_6_3_1.F beta_1_2_1_1.F beta_1_1_2_2.F beta_3_4_2_1.F beta_3_2_5_1.F beta_3_4_12_1_1.F beta_3_4_1_3.F beta_1_4_6_1.F beta_3_4_10_4_1.F beta_1_3_7_2.F beta_3_7_5_2.F beta_3_6_7_1.F beta_3_7_4_4.F beta_1_1_2.F beta_3_6_2.F beta_4_3_5.F beta_3_4_14_2.F beta_3_4_6.F beta_3_7_4_1_2_1.F beta_1_1_3_1_1.F beta_1_4_3_3_1.F beta_1_3_1_8_1.F beta_3_2_9_1_1.F beta_2_1_1_1.F beta_1_1_3_1.F beta_4_3_2_1.F beta_3_5_1_1.F beta_1_4_6_2.F beta_1_3_8_1.F beta_3_7_6_1.F beta_3_7_4_5.F beta_1_2_1.F beta_1_1_3.F beta_3_7_1.F beta_3_6_3.F beta_3_4_7.F beta_1_1.F beta_1_4_6_3_1_1.F beta_1_2_2_1_1.F beta_1_3_6_1_1.F beta_3_2_2_4_1.F beta_3_4_10_8_1_1.F beta_3_7_8_1_1.F beta_3_7_6_4_1.F beta_2_1_1_2.F beta_1_2_2_1.F beta_1_1_3_2.F beta_4_3_2_2.F beta_3_4_3_1.F beta_3_2_6_1.F beta_3_4_10_5_1.F beta_1_4_6_3.F beta_3_7_6_2.F beta_2_1_1.F beta_1_2_2.F beta_3_7_2.F beta_3_6_4.F beta_3_4_8.F beta_1_2.F beta_1_3_1_1_1.F beta_1_1_3_2_1.F beta_1_4_5_1_1.F beta_1_4_3_4_1.F beta_3_2_9_2_1.F beta_2_1_2_1.F beta_1_3_1_1.F beta_4_3_3_1.F beta_3_4_3_2.F beta_3_4_13_1_1.F beta_3_7_7_1.F beta_3_7_6_3.F beta_1_3_1.F beta_2_1_2.F beta_1_2_3.F beta_3_7_3.F beta_3_6_5.F beta_3_4_9.F beta_2_1.F beta_1_3.F beta_1_4_1_5_1_1.F beta_1_3_6_2_1.F beta_3_6_4_2_1.F beta_2_1_2_2.F beta_1_3_1_2.F beta_1_2_3_1.F beta_3_6_1_1.F beta_3_4_4_1.F beta_4_3_3_2.F beta_3_2_7_1.F beta_3_4_10_6_1.F beta_3_7_6_4.F beta_2_1_3.F beta_1_3_2.F beta_3_7_4.F beta_3_6_6.F beta_1_4.F beta_3_4_10.F beta_1_3_1_2_1.F beta_1_2_3_1_1.F beta_3_4_1_3_1.F beta_1_3_7_1_1.F beta_3_1_1_1.F beta_1_3_2_1.F beta_2_1_3_1.F beta_1_3_1_3.F beta_4_3_4_1.F beta_3_6_1_2.F beta_3_4_13_2_1.F beta_3_4_4_2.F beta_3_7_8_1.F beta_3_1_1.F beta_1_4_1.F beta_1_3_3.F beta_2_1_4.F beta_3_7_5.F beta_3_6_7.F beta_3_1.F beta_3_4_11.F beta_1_3_2_1_1.F beta_1_4_6_1_1.F beta_3_7_4_1_1.F beta_1_4_1_1.F beta_3_1_1_2.F beta_1_3_1_4.F beta_3_6_2_1.F beta_3_4_14_1_1.F beta_3_4_5_1.F beta_3_2_8_1.F beta_3_4_10_7_1.F beta_3_1_2.F beta_1_4_2.F beta_1_3_4.F beta_3_7_6.F beta_3_2.F beta_3_4_12.F beta_3_7_4_3_2_1.F beta_1_4_1_1_1.F beta_1_3_1_3_1.F beta_1_3_7_2_1.F beta_3_7_4_1_2.F beta_3_1_2_1.F beta_1_4_1_2.F beta_1_3_3_1.F beta_2_1_4_1.F beta_1_3_1_5.F beta_3_7_1_1.F beta_4_3_5_1.F beta_3_4_5_2.F beta_3_2_1.F beta_3_1_3.F beta_1_4_3.F beta_3_4_10_1.F beta_1_3_5.F beta_3_7_7.F beta_4_1.F beta_3_3.F beta_3_4_13.F beta_1_3_1_8_1_1.F beta_1_4_1_1_2.F beta_1_4_6_2_1.F beta_1_3_8_1_1.F beta_3_7_4_2_1.F beta_3_2_1_1.F beta_1_4_2_1.F beta_3_1_2_2.F beta_1_4_1_3.F beta_1_3_1_6.F beta_3_6_3_1.F beta_3_4_14_2_1.F beta_3_4_6_1.F beta_3_2_9_1.F beta_3_4_10_8_1.F beta_4_1_1.F beta_3_2_2.F beta_3_1_4.F beta_1_4_4.F beta_3_4_10_2.F beta_1_3_6.F beta_3_7_8.F beta_4_2.F beta_3_4.F beta_3_4_14.F -converting beta_1_all.F to 64-bit integers for BLAS/LAPACK -converting beta_2_all.F to 64-bit integers for BLAS/LAPACK -converting beta_3_all.F to 64-bit integers for BLAS/LAPACK -converting beta_4_all.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_7.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_9_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_11_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_5.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_7.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_5.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_5.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_8.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_8.F to 64-bit integers for BLAS/LAPACK -converting beta_4_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_5_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_12_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_5.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_6.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_11_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_13_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_7.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_7.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_6_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_9_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_13_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_8.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_8.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_8_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_14_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_9.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_12_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_7_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_5_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_2.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_14_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_9_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_5.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_7.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_2.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_8.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_9_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_13_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_9.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_6_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_4.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_6.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_13_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_3.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_7.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_11.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_14_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_12.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_7_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_5_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_7.F to 64-bit integers for BLAS/LAPACK -converting beta_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_13.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_14_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_9_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_8.F to 64-bit integers for BLAS/LAPACK -converting beta_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_14.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_beta' -Making 32_to_64 in ccsd_yr -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_yr' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccsd_y_o1.F ccsd_y_o2.F ccsd_yr1.F ccsd_yr2.F ccsd_y_tr1.F ccsd_y_tr2.F alpha_2_yr.F ccsd_lr_d1_hh.F ccsd_lr_d1_ph.F ccsd_lr_d1_hp.F ccsd_lr_d1_pp.F -converting ccsd_y_o1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_y_o2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_yr1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_yr2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_y_tr1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_y_tr2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_yr.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lr_d1_hh.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lr_d1_ph.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lr_d1_hp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lr_d1_pp.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/ccsd_yr' -Making 32_to_64 in response -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/response' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccsd_o1.F ccsd_o2.F eomccsd_o1.F eomccsd_o2.F ccsdt_o1.F ccsdt_o2.F ccsdt_o3.F ccsdtq_o1.F ccsdtq_o2.F ccsdtq_o3.F ccsdtq_o4.F -converting ccsd_o1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_o2.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_o1.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_o2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_o1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_o2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_o3.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_o1.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_o2.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_o3.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_o4.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/response' -Making 32_to_64 in mrcc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc' -Making 32_to_64 in include -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/include' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/include' -Making 32_to_64 in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 mr_ccsd_e.F mr_ccsd_t1.F mr_ccsd_t2.F mr_ccsd_dcl.F T2_C2_1.F T2_C2.F T2_pg_C2_1.F T2_pg_C2.F -converting mr_ccsd_e.F to 64-bit integers for BLAS/LAPACK -converting mr_ccsd_t1.F to 64-bit integers for BLAS/LAPACK -converting mr_ccsd_t2.F to 64-bit integers for BLAS/LAPACK -converting mr_ccsd_dcl.F to 64-bit integers for BLAS/LAPACK -converting T2_C2_1.F to 64-bit integers for BLAS/LAPACK -converting T2_C2.F to 64-bit integers for BLAS/LAPACK -converting T2_pg_C2_1.F to 64-bit integers for BLAS/LAPACK -converting T2_pg_C2.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd' -Making 32_to_64 in ccsd_sub -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_sub' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 ccsd_st1.F ccsd_st2.F ccsd_se.F ccsd_dcl_sub.F -converting ccsd_st1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_st2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_se.F to 64-bit integers for BLAS/LAPACK -converting ccsd_dcl_sub.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_sub' -Making 32_to_64 in ccsd_t -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_t' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 tce_mrcc_q3vnt1.F tce_mrcc_q3vnt2.F tce_mrcc_q3fnt2.F tce_mrcc_ccsdpt.F tce_mrcc_ccsdpt_subg.F tce_mrcc_q3vnt1_subg.F tce_mrcc_q3fnt2_subg.F -converting tce_mrcc_q3vnt1.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_q3vnt2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_q3fnt2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_ccsdpt.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_ccsdpt_subg.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_q3vnt1_subg.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_q3fnt2_subg.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/ccsd_t' -Making 32_to_64 in uss -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/uss' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 tce_uss_offdiagonal_1.F tce_uss_offdiagonal_2.F tce_uss_offdiagonal_3.F tce_uss_offdiagonal_4.F ccsd_r3.F ccsd_r4.F tce_uss_aux.F tce_uss_T1_R1.F tce_uss_T2_R2.F -converting tce_uss_offdiagonal_1.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_offdiagonal_2.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_offdiagonal_3.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_offdiagonal_4.F to 64-bit integers for BLAS/LAPACK -converting ccsd_r3.F to 64-bit integers for BLAS/LAPACK -converting ccsd_r4.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_aux.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_T1_R1.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_T2_R2.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/uss' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 tce_mrcc_energy.F tce_mrcc_readref.F tce_mrcc_calcexcit.F tce_mrcc_sortint.F tce_mrcc_tile.F tce_mrcc_macpy.F tce_mrcc_fillindexarray.F tce_mrcc_uhf.F create_mr_evl_sorted.F pgcreatefile.F tce_mrcc_mo2e.F tce_mrcc_ao2e.F tce_subnxtask.F tce_mrcc_sublock.F eaf_mrcc.F tce_t3ac_offset.F tce_t4ac_offset.F tce_mrcc_refs_sym.F tce_mrcc_force_orben.F tce_mrcc_diis_init.F tce_mrcc_heff.F tce_mrcc_diis.F tce_mrcc_jacobi_t1.F tce_mrcc_jacobi_t2.F tce_mrcc_gacp.F tce_mrcc_daxfile.F tce_mrcc_diis_tidy.F tce_jacobi_sub_t1.F tce_jacobi_sub_t2.F tce_mrcc_c1.F tce_mrcc_c1_offset.F tce_mrcc_c2.F tce_mrcc_c2_offset.F tce_mrcc_mul_1.F tce_mrcc_mul_2.F tce_mrcc_diis_save.F tce_mrcc_diis_new.F tce_mrcc_create_cas1.F new_ga4ind_N5uhf_mrcc_lm2.F -converting tce_mrcc_energy.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_readref.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_calcexcit.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_sortint.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_tile.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_macpy.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_fillindexarray.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_uhf.F to 64-bit integers for BLAS/LAPACK -converting create_mr_evl_sorted.F to 64-bit integers for BLAS/LAPACK -converting pgcreatefile.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_mo2e.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_ao2e.F to 64-bit integers for BLAS/LAPACK -converting tce_subnxtask.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_sublock.F to 64-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.931462 -converting eaf_mrcc.F to 64-bit integers for BLAS/LAPACK -converting tce_t3ac_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_t4ac_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_refs_sym.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_force_orben.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_diis_init.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_heff.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_diis.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_jacobi_t1.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_jacobi_t2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_gacp.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_daxfile.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_diis_tidy.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_sub_t1.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_sub_t2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_c1.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_c1_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_c2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_c2_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_mul_1.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_mul_2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_diis_save.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_diis_new.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_create_cas1.F to 64-bit integers for BLAS/LAPACK -converting new_ga4ind_N5uhf_mrcc_lm2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 tce_mbpt2.F tce_residual_t1.F tce_residual_t2.F tce_residual_t3.F tce_residual_t4.F tce_residual_t3a.F tce_ao2e.F tce_mo2e.F tce_guess_t1.F tce_mod1.F tce_eom_xdiagon.F dscalfile.F tce_eom_ydiagon.F tce_ao1e.F tce_aod1.F tce_mo1e.F tce_mo2e_zones_4a_disk_ga.F tce_mo2e_zones_4a_disk_ga_chop.F tce_mo2e_zones_4a_disk_4s_new_patch.F tce_mo2e_zones_4a_disk_2s_new.F tce_mo2e_zones_4a_disk_4s_new_patch_m2.F tce_mo2e_2emet3.F tce_mo2e_2emet3_n5.F tce_mo2e_2emet4.F tce_mo2e_2emet4_n5.F tce_mo2e_disk_2eorb.F tce_mo2e_incore_2eorb.F tce_mo2e_incore_2eorb_split.F tce_mo2e_hybrid_2eorb_split.F tce_diagnose_t1.F ddotfile.F tce_ao2e_cholesky.F tce_energy.F ccsd_lr_alpha.F tensor_read_write.F tce_diis_act.F tce_mo2e_zones_4a_disk_ga_act.F tce_mo2e_zones_4a_disk_ga_chop_act.F ccsd_qr_beta.F daxpyfile.F tce_ao2e_cholesky_orb.F tce_ao2e_disk.F tce_ao2e_new.F tce_dgeev.F tce_mo2e_disk.F tce_mo2e_new.F tce_mo2e_zones_4a_disk_4s_new_patch_m3.F tce_mo2e_zones_4a_disk_ga_N5.F tce_mo2e_zones_4a_disk_ga_chop_N5.F tce_mod1_new.F new_ga4ind_N5.F new4ind_N5_osu.F tce_read_t.F -converting tce_mbpt2.F to 64-bit integers for BLAS/LAPACK -converting tce_residual_t1.F to 64-bit integers for BLAS/LAPACK -converting tce_residual_t2.F to 64-bit integers for BLAS/LAPACK -converting tce_residual_t3.F to 64-bit integers for BLAS/LAPACK -converting tce_residual_t4.F to 64-bit integers for BLAS/LAPACK -converting tce_residual_t3a.F to 64-bit integers for BLAS/LAPACK -converting tce_ao2e.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e.F to 64-bit integers for BLAS/LAPACK -converting tce_guess_t1.F to 64-bit integers for BLAS/LAPACK -converting tce_mod1.F to 64-bit integers for BLAS/LAPACK -converting tce_eom_xdiagon.F to 64-bit integers for BLAS/LAPACK -converting dscalfile.F to 64-bit integers for BLAS/LAPACK -converting tce_eom_ydiagon.F to 64-bit integers for BLAS/LAPACK -converting tce_ao1e.F to 64-bit integers for BLAS/LAPACK -converting tce_aod1.F to 64-bit integers for BLAS/LAPACK -converting tce_mo1e.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga_chop.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_4s_new_patch.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_2s_new.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_4s_new_patch_m2.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_2emet3.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_2emet3_n5.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_2emet4.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_2emet4_n5.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_disk_2eorb.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_incore_2eorb.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_incore_2eorb_split.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_hybrid_2eorb_split.F to 64-bit integers for BLAS/LAPACK -converting tce_diagnose_t1.F to 64-bit integers for BLAS/LAPACK -converting ddotfile.F to 64-bit integers for BLAS/LAPACK -converting tce_ao2e_cholesky.F to 64-bit integers for BLAS/LAPACK -converting tce_energy.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lr_alpha.F to 64-bit integers for BLAS/LAPACK -converting tensor_read_write.F to 64-bit integers for BLAS/LAPACK -converting tce_diis_act.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga_act.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga_chop_act.F to 64-bit integers for BLAS/LAPACK -converting ccsd_qr_beta.F to 64-bit integers for BLAS/LAPACK -converting daxpyfile.F to 64-bit integers for BLAS/LAPACK -converting tce_ao2e_cholesky_orb.F to 64-bit integers for BLAS/LAPACK -converting tce_ao2e_disk.F to 64-bit integers for BLAS/LAPACK -converting tce_ao2e_new.F to 64-bit integers for BLAS/LAPACK -converting tce_dgeev.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_disk.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_new.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_4s_new_patch_m3.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga_N5.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga_chop_N5.F to 64-bit integers for BLAS/LAPACK -converting tce_mod1_new.F to 64-bit integers for BLAS/LAPACK -converting new_ga4ind_N5.F to 64-bit integers for BLAS/LAPACK -converting new4ind_N5_osu.F to 64-bit integers for BLAS/LAPACK -converting tce_read_t.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bq' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 bq_input.F -converting bq_input.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bq' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mm' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 mm_input.F mm_bond.F mm_bond_coords.F mm_data.F mm_geom.F mm_link.F mm_vdw.F mm_vdw_coords.F -converting mm_input.F to 64-bit integers for BLAS/LAPACK -converting mm_bond.F to 64-bit integers for BLAS/LAPACK -converting mm_bond_coords.F to 64-bit integers for BLAS/LAPACK -converting mm_data.F to 64-bit integers for BLAS/LAPACK -converting mm_geom.F to 64-bit integers for BLAS/LAPACK -converting mm_link.F to 64-bit integers for BLAS/LAPACK -converting mm_vdw.F to 64-bit integers for BLAS/LAPACK -converting mm_vdw_coords.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cons' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 cons_data.F -converting cons_data.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cons' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dntmc' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 gibbs.F -converting gibbs.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dntmc' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dangchang' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dangchang' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ccca' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ccca' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dimqm' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 qmr_real.F dimqm_main.F CubicSpline.F dim_elfcon.F dim_elfder.F dim_tabcd.F qmr_complex.F qmr_seed_complex.F qmr_seed_real.F seeded_qmr_complex.F seeded_qmr_real.F seeded_qmr_real_augment.F -converting qmr_real.F to 64-bit integers for BLAS/LAPACK -converting dimqm_main.F to 64-bit integers for BLAS/LAPACK -converting CubicSpline.F to 64-bit integers for BLAS/LAPACK -converting dim_elfcon.F to 64-bit integers for BLAS/LAPACK -converting dim_elfder.F to 64-bit integers for BLAS/LAPACK -converting dim_tabcd.F to 64-bit integers for BLAS/LAPACK -converting qmr_complex.F to 64-bit integers for BLAS/LAPACK -converting qmr_seed_complex.F to 64-bit integers for BLAS/LAPACK -converting qmr_seed_real.F to 64-bit integers for BLAS/LAPACK -converting seeded_qmr_complex.F to 64-bit integers for BLAS/LAPACK -converting seeded_qmr_real.F to 64-bit integers for BLAS/LAPACK -converting seeded_qmr_real_augment.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dimqm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fcidump' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fcidump' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gwmol' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 gw_init.F gw_vxc.F gw_ri_init.F gw_invdiag.F ga_chol_inv_seq.F gw_tools.F gw_minres.F cs_minres_qlp.F gw_cdgw.F gw_cdgw_buildiw.F gw_cdgw_buildrn_minres.F gw_cdgw_buildpi.F gw_cdgw_buildrn_graph.F gw_analytic.F gw_analytic_rpa.F -converting gw_init.F to 64-bit integers for BLAS/LAPACK -converting gw_vxc.F to 64-bit integers for BLAS/LAPACK -converting gw_ri_init.F to 64-bit integers for BLAS/LAPACK -converting gw_invdiag.F to 64-bit integers for BLAS/LAPACK -converting ga_chol_inv_seq.F to 64-bit integers for BLAS/LAPACK -converting gw_tools.F to 64-bit integers for BLAS/LAPACK -converting gw_minres.F to 64-bit integers for BLAS/LAPACK -converting cs_minres_qlp.F to 64-bit integers for BLAS/LAPACK -converting gw_cdgw.F to 64-bit integers for BLAS/LAPACK -converting gw_cdgw_buildiw.F to 64-bit integers for BLAS/LAPACK -converting gw_cdgw_buildrn_minres.F to 64-bit integers for BLAS/LAPACK -converting gw_cdgw_buildpi.F to 64-bit integers for BLAS/LAPACK -converting gw_cdgw_buildrn_graph.F to 64-bit integers for BLAS/LAPACK -converting gw_analytic.F to 64-bit integers for BLAS/LAPACK -converting gw_analytic_rpa.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gwmol' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bsemol' -/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/config/32_to_64 bse_buildw.F bse_ri_init.F bse_wmn.F bse_davidson.F bse_davidson_diagonal.F bse_davidson_kvec.F bse_davidson_kortho.F bse_init.F bse_puteris.F bse_s2.F -converting bse_buildw.F to 64-bit integers for BLAS/LAPACK -converting bse_ri_init.F to 64-bit integers for BLAS/LAPACK -converting bse_wmn.F to 64-bit integers for BLAS/LAPACK -converting bse_davidson.F to 64-bit integers for BLAS/LAPACK -converting bse_davidson_diagonal.F to 64-bit integers for BLAS/LAPACK -converting bse_davidson_kvec.F to 64-bit integers for BLAS/LAPACK -converting bse_davidson_kortho.F to 64-bit integers for BLAS/LAPACK -converting bse_init.F to 64-bit integers for BLAS/LAPACK -converting bse_puteris.F to 64-bit integers for BLAS/LAPACK -converting bse_s2.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bsemol' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/64to32blas' -GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' -../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' -GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' -../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' -GNUmakefile:28: warning: overriding recipe for target '64_to_32' -../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' -GNUmakefile:28: warning: overriding recipe for target '32_to_64' -../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -No blas conversion done here -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/64to32blas' -touch 32_to_64 -make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src' -building nwchem against mpich -using LIBMPI=-L/usr/lib/aarch64-linux-gnu/mpich/lib -lmpichfort -lmpich -make[2]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config' -echo \# This configuration generated automatically on \ - `hostname` at `date` > nwchem_config.h -echo \# This configuration generated automatically on \ - `hostname` at `date` > NWCHEM_CONFIG -cp census.skeleton ../stubs.F -cp util_module_avail_F.begin ../util/util_module_avail.F -for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ - sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ -done -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h -echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h -echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h -echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG -echo >> NWCHEM_CONFIG -echo The following directories are excluded from the build: >> NWCHEM_CONFIG -echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG -echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG -echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG -echo "No extra configuration libraries were added " >> NWCHEM_CONFIG -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config' -echo \# This configuration generated automatically on \ - `hostname` at `date` > nwchem_config.h -echo \# This configuration generated automatically on \ - `hostname` at `date` > NWCHEM_CONFIG -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h -cp census.skeleton ../stubs.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h -for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ - sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ -done -echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h -echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -cp util_module_avail_F.begin ../util/util_module_avail.F -echo "CONFIG_LIBS = " >> nwchem_config.h -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done -echo corresponding to these libraries: >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F -echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG -echo >> NWCHEM_CONFIG -echo The following directories are excluded from the build: >> NWCHEM_CONFIG -echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG -echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG -echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG -echo "No extra configuration libraries were added " >> NWCHEM_CONFIG -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config' -make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -make[2]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -make[2]: '64_to_32' is up to date. -make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -make[2]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 -test -d /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64 -Making libraries in include -test -d /build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64 -./util/util_nwchem_version.bash -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include' -for dir in include basis geom inp input pstat rtdb task symmetry util perfm bq cons peigs_comm NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol 64to32blas; do \ - echo Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/$dir ; \ - (cd /build/reproducible-path/nwchem-7.3.0/build-mpich/src/$dir; make SKIP_COMPILERS=1 include_stamp) ; \ -done -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include' -Nothing to be done -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/basis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/basis' -( cd /build/reproducible-path/nwchem-7.3.0/build-mpich/src/config; make /build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x ; ) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config' -gcc -g -o /build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x depend.c -/bin/rm -f depend.o -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p bas.fh basP.fh bas_staticP.fh basdeclsP.fh geobasmapP.fh bas_exndcf.fh bas_exndcf_dec.fh bas_exndcf_sfn.fh bas_ibs.fh bas_ibs_dec.fh bas_ibs_sfn.fh ../NWints/rel/rel_nwc.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/basis' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p geom.fh geomP.fh periodic.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/inp -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/inp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p inp.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/inp' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/input -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/input' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/input' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/pstat -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/pstat' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p pstat.fh pstat_consts.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/pstat' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in hdbm -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb/hdbm' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p hdbm.h /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb/hdbm' -cp -p context.h rtdb.h rtdb.fh context.fh rtdb.cray.h /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/task -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/task' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/task' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/symmetry -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/symmetry' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p sym.fh ../NWints/auxil/spcartP.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/symmetry' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/util -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in md5 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p checksum.h /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -cp -p util.fh itri.fh msgids.fh numerical_constants.fh stdio.fh printlevels.fh bitops.fh bitops_decls.fh bitops_funcs.fh bgj.fh bgj_common.fh nwc_const.fh errquit.fh util_sgroup.fh util_params.fh utilc_nwchem_srcdir.fh util_maxlength.fh util_intsize.fh vtune.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p dist.fh yflop.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p bq.fh bq_params.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/peigs_comm -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/peigs_comm' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/peigs_comm' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in simint -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in module -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/module' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/module' -Making include_stamp in source -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/source' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/source' -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint' -Making include_stamp in api -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/api' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p int_tim.fh apiP.fh int_nbf.fh ../../property/prop.fh candoP.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/api' -Making include_stamp in int -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/int' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p sh_order.fh case.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/int' -Making include_stamp in auxil -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/auxil' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p spcartP.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/auxil' -Making include_stamp in ints_sp -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ints_sp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ints_sp' -Making include_stamp in deriv -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/deriv' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p ../int/sh_order.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/deriv' -Making include_stamp in texas -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/texas' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p screened_op.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/texas' -Making include_stamp in ecp -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ecp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p ecp_nwc.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ecp' -Making include_stamp in hondo -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/hondo' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p hnd_whermt.fh hnd_rys.fh hnd_tol.fh hnd_pointers.fh hnd_giao.fh hnd_wleg.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/hondo' -Making include_stamp in rel -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/rel' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p rel_consts.fh rel_nwc.fh zora.fh modelpotential.fh x2c.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/rel' -Making include_stamp in dk -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/dk' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/dk' -cp -p api/int_tim.fh api/apiP.fh api/int_nbf.fh auxil/spcartP.fh hondo/hnd_whermt.fh hondo/hnd_rys.fh hondo/hnd_tol.fh ../property/prop.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/atomscf -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/atomscf' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/atomscf' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in fast -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' -cp -p schwarz.fh cscfps.fh cfock.fh cscf.fh cint2efile.fh cfockmul.fh crohf.fh cosmo.fh cuhf.fh frozemb.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p moints_stats.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I./include -I./grid -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in include -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/include' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/include' -Making include_stamp in input_dft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/input_dft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/input_dft' -Making include_stamp in scf_dft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I../grid -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p dftps.fh dft_fdist.fh dft_conv.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' -Making include_stamp in scf_dft_cg -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft_cg' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I../grid -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p ../../ddscf/cosmo.fh ../../ddscf/frozemb.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft_cg' -Making include_stamp in so_dft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/so_dft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I../../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/so_dft' -Making include_stamp in coulomb -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/coulomb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/coulomb' -Making include_stamp in xc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/xc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p xc.fh xc_vdw.fh xc_params.fh xc_hcth.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/xc' -Making include_stamp in util -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/util' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/util' -Making include_stamp in grid -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/grid' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/grid' -Making include_stamp in dftgrad -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/dftgrad' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I../grid -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/dftgrad' -Making include_stamp in lr_tddft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft' -Making include_stamp in lr_tddft_grad -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft_grad' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I../grid -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft_grad' -Making include_stamp in zora -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/zora' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I../grid -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/zora' -Making include_stamp in spec -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/spec' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I../grid -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/spec' -Making include_stamp in rt_tddft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I../../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in matutils -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/matutils' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p matutils.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/matutils' -Making include_stamp in rtutils -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/rtutils' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/rtutils' -Making include_stamp in input -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/input' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/input' -Making include_stamp in init -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/init' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/init' -Making include_stamp in canorg -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/canorg' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/canorg' -Making include_stamp in propagators -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/propagators' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/propagators' -Making include_stamp in closedshell -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/closedshell' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/closedshell' -Making include_stamp in openshell -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/openshell' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/openshell' -cp -p ./headers/rt_tddft.fh ./headers/matutils.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft' -Making include_stamp in libxc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/libxc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I. -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p libxc.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/libxc' -Making include_stamp in x2c -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/x2c' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I../../ddscf -I../grid -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/x2c' -cp -p ../ddscf/cosmo.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in deloc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/deloc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/deloc' -Making include_stamp in mepgs -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/mepgs' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/mepgs' -Making include_stamp in tropt -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' -Making include_stamp in neb -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/neb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/neb' -Making include_stamp in string -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/string' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/string' -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/cphf -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cphf' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cphf' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccsd' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/vib -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vib' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vib' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../ddscf -I./detci -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in detci -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/prepar -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/prepar' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/prepar' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/esp -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/esp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/esp' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in analytic -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in dft -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic/dft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../../nwdft/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic/dft' -cp -p hess_info.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic' -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/selci -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/selci' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/selci' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/qhop -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qhop' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qhop' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/property -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/property' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../nwdft/include -I../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p prop.fh atomdata.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/property' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/solvation -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/solvation' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../nwdft/include -I../ddscf -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p ../property/prop.fh ../property/atomdata.fh cosmoP.fh cosmo_params.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/solvation' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw' -USE_OPENMP undefined -USE_OPENMP undefined -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -USE_OPENMP undefined -USE_OPENMP undefined -Making include_stamp in nwpwlib -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in Parallel -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Parallel' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p stupid_mpi4.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Parallel' -Making include_stamp in D1dB -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D1dB' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D1dB' -Making include_stamp in D3dB -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D3dB' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D3dB' -Making include_stamp in Pneb -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Pneb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Pneb' -Making include_stamp in K1dB -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/K1dB' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/K1dB' -Making include_stamp in C1dB -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C1dB' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C1dB' -Making include_stamp in C3dB -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C3dB' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C3dB' -Making include_stamp in DMatrix -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/DMatrix' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/DMatrix' -Making include_stamp in CMatrix -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/CMatrix' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/CMatrix' -Making include_stamp in TMatrix -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TMatrix' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TMatrix' -Making include_stamp in control -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/control' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/control' -Making include_stamp in lattice -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/lattice' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/lattice' -Making include_stamp in io -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/io' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/io' -Making include_stamp in ion -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in shake -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' -cp -p ../../nwpwlib/utilities/beom.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion' -Making include_stamp in pseudopotential -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in paw_atom -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential' -Making include_stamp in utilities -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in paw_utilities -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -cp -p bafdecls.fh btdb.fh beom.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' -Making include_stamp in unitcell -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/unitcell' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/unitcell' -Making include_stamp in brillouin_zone -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/brillouin_zone' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/brillouin_zone' -Making include_stamp in fractional -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/fractional' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p frac_occ.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/fractional' -Making include_stamp in linesearch -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/linesearch' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/linesearch' -Making include_stamp in timing -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/timing' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/timing' -Making include_stamp in ewald -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ewald' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ewald' -Making include_stamp in thermostats -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/thermostats' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/thermostats' -Making include_stamp in MetaDynamics -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/MetaDynamics' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/MetaDynamics' -Making include_stamp in TAMD -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TAMD' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TAMD' -Making include_stamp in FMM -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/FMM' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/FMM' -Making include_stamp in md_xs -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in FEFF6L -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs' -Making include_stamp in nwpwxc -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/nwpwxc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p nwpwxc.fh nwpwxc_param.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/nwpwxc' -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib' -Making include_stamp in libraryps -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/libraryps' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/libraryps' -Making include_stamp in pspw -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in lib -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in psi -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psi' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psi' -Making include_stamp in electron -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/electron' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/electron' -Making include_stamp in ke -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ke' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ke' -Making include_stamp in coulomb -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/coulomb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/coulomb' -Making include_stamp in exchange-correlation -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in vdw-DF -make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[8]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' -Making include_stamp in sic -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/sic' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/sic' -Making include_stamp in hfx -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/hfx' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/hfx' -Making include_stamp in ion -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ion' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ion' -Making include_stamp in psp -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psp' -Making include_stamp in Grsm_list -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/Grsm_list' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/Grsm_list' -Making include_stamp in aorbs -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/aorbs' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/aorbs' -Making include_stamp in truncating_function -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/truncating_function' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/truncating_function' -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib' -Making include_stamp in kbpp -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/kbpp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/kbpp' -Making include_stamp in makepsi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/makepsi' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/makepsi' -Making include_stamp in cpsd -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cpsd' -Making include_stamp in cgsd -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cgsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../nwpwlib/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cgsd' -Making include_stamp in analysis -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in APC -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis/APC' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis/APC' -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis' -Making include_stamp in cell_optimize -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cell_optimize' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cell_optimize' -Making include_stamp in qmmm -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in pspw_LJ -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -Making include_stamp in pspw_Q -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -Making include_stamp in pspw_Pair -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Pair' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Pair' -Making include_stamp in mmq -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/mmq' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/mmq' -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm' -Making include_stamp in charge -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/charge' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/charge' -Making include_stamp in dplot -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/dplot' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/dplot' -Making include_stamp in lcao -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lcao' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lcao' -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw' -Making include_stamp in paw -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in paw_geometry -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_geometry' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include/ -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_geom.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_geometry' -Making include_stamp in paw_ma -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ma' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include/ -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_ma.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ma' -Making include_stamp in paw_utils -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_utils' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include/ -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p bessel_transform.fh integrate.fh paw_utils.fh paw_params.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_utils' -Making include_stamp in paw_basis -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_basis' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include/ -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_basis.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_basis' -Making include_stamp in paw_proj -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_proj' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_proj.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_proj' -Making include_stamp in paw_matrix -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_matrix' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_comp_charge_matrix.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_matrix' -Making include_stamp in paw_ovlp -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ovlp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_ovlp_data.fh paw_ovlp.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ovlp' -Making include_stamp in paw_comp_charge -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_charge' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_comp_charge_data.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_charge' -Making include_stamp in paw_special_functions -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_special_functions' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_spher_func.fh paw_gamma_function.fh paw_hypergeom.fh paw_double_factorial.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_special_functions' -Making include_stamp in paw_gaunt -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_gaunt' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_gaunt.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_gaunt' -Making include_stamp in paw_kinetic -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_kinetic' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include/ -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_energy_kin_atom.fh paw_matrix_kin_data.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_kinetic' -Making include_stamp in paw_vloc -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_vloc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_energy_vloc_atom.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_vloc' -Making include_stamp in paw_ion_potential -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ion_potential' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include/ -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_energy_ion_atom.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ion_potential' -Making include_stamp in paw_core -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_core' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include/ -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_energy_core_atom.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_core' -Making include_stamp in paw_hartree -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_hartree' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include/ -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_energy_hartree_atom.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_hartree' -Making include_stamp in paw_comp_pot -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_pot' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_matrix_comp_pot.fh paw_pot_comp_data.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_pot' -Making include_stamp in paw_mult -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_mult' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_mult_data.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_mult' -Making include_stamp in paw_nonlocal -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_nonlocal' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_nonlocal' -Making include_stamp in paw_density -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_density' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_density' -Making include_stamp in paw_xc -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_xc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_xc.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_xc' -Making include_stamp in paw_force -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_force' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p paw_force_data.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_force' -Making include_stamp in paw_Grsm_list -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_Grsm_list' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_Grsm_list' -Making include_stamp in paw_psi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_psi' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_psi' -Making include_stamp in cpsd -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cpsd' -Making include_stamp in cgsd -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cgsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../nwpwlib/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cgsd' -Making include_stamp in cell_optimize -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cell_optimize' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cell_optimize' -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw' -Making include_stamp in band -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in minimizer -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/minimizer' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/minimizer' -Making include_stamp in structure -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/structure' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/structure' -Making include_stamp in cpsd -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cpsd' -Making include_stamp in cell_optimize -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cell_optimize' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cell_optimize' -Making include_stamp in kbpp -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/kbpp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/kbpp' -Making include_stamp in makepsi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/makepsi' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/makepsi' -Making include_stamp in lib -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in cpsp -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/cpsp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/cpsp' -Making include_stamp in ke -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/ke' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/ke' -Making include_stamp in coulomb -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/coulomb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/coulomb' -Making include_stamp in electron -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/electron' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/electron' -Making include_stamp in psi -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/psi' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/psi' -Making include_stamp in hfx -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/hfx' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/hfx' -Making include_stamp in Grsm_list -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/Grsm_list' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/Grsm_list' -Making include_stamp in borbs -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/borbs' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/borbs' -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib' -Making include_stamp in dplot -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/dplot' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/dplot' -Making include_stamp in analysis -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in APC -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band' -Making include_stamp in ofpw -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in minimizer -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/minimizer' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../nwpwlib/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/minimizer' -Making include_stamp in cpsd -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/cpsd' -Making include_stamp in lib -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in chi -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/chi' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/chi' -Making include_stamp in electron -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/electron' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/electron' -Making include_stamp in ke -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/ke' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/ke' -Making include_stamp in WGC -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/WGC' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/WGC' -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib' -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw' -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in pfft1.0 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in fftpack -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/fftpack' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/fftpack' -Making include_stamp in pfft -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/pfft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/pfft' -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0' -Making include_stamp in pfftwrap -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfftwrap' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfftwrap' -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/python -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/python' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/include/python3.13 -I/usr/include/python3.13 -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/python' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/analyz -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/analyz' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/analyz' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwmd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwmd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p nwmd_constants.fh md_common.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwmd' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/cafe -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cafe' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cafe' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/space -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/space' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/space' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/drdy -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/drdy' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/drdy' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/vscf -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vscf' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vscf' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmmm -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmmm' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmmm' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p ../util/util_params.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmd' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/etrans -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/etrans' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/etrans' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce' -(standard_in) 1: syntax error -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I./include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -(standard_in) 1: syntax error -Making include_stamp in include -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/include' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/include' -Making include_stamp in diis -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' -Making include_stamp in diis2 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -Making include_stamp in gradients -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/gradients' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/gradients' -Making include_stamp in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd' -Making include_stamp in ccsd_lambda -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_lambda' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_lambda' -Making include_stamp in eomccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd' -Making include_stamp in ccsd_t -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_t' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_t' -Making include_stamp in cr-eomccsd_t -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr-eomccsd_t' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr-eomccsd_t' -Making include_stamp in lrh -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lrh' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lrh' -Making include_stamp in emb -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/emb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/emb' -Making include_stamp in ccd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccd' -Making include_stamp in lccd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccd' -Making include_stamp in lccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccsd' -Making include_stamp in qcisd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/qcisd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/qcisd' -Making include_stamp in cc3 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cc3' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cc3' -Making include_stamp in mbpt1 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt1' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt1' -Making include_stamp in mbpt2 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt2' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt2' -Making include_stamp in mbpt3 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt3' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt3' -Making include_stamp in mbpt4 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt4' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt4' -Making include_stamp in cis -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cis' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cis' -Making include_stamp in cisd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisd' -Making include_stamp in cisdt -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdt' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdt' -Making include_stamp in cisdtq -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdtq' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdtq' -Making include_stamp in ccsd_act -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_act' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_act' -Making include_stamp in eomccsd_act -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd_act' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd_act' -Making include_stamp in cr_eomccsd_t_act -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr_eomccsd_t_act' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr_eomccsd_t_act' -Making include_stamp in sort -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/sort' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/sort' -Making include_stamp in ducc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ducc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ducc' -Making include_stamp in ucc4 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ucc4' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ucc4' -Making include_stamp in eaccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eaccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eaccsd' -Making include_stamp in ipccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ipccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ipccsd' -Making include_stamp in ccsdt -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt' -Making include_stamp in ccsdt_lambda -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt_lambda' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt_lambda' -Making include_stamp in eomccsdt -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsdt' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsdt' -Making include_stamp in ccsd_alpha -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_alpha' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_alpha' -Making include_stamp in ccsd_beta -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_beta' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_beta' -Making include_stamp in ccsd_yr -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_yr' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_yr' -Making include_stamp in response -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/response' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/response' -Making include_stamp in mrcc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../include -I./include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Making include_stamp in include -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/include' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/include' -Making include_stamp in ccsd -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd' -Making include_stamp in ccsd_sub -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_sub' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_sub' -Making include_stamp in ccsd_t -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_t' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_t' -Making include_stamp in uss -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/uss' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../../include -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/uss' -touch include_stamp -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc' -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -make[4]: 'include_stamp' is up to date. -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/mm -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mm' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p mm.fh mm_params.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mm' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -make[4]: 'include_stamp' is up to date. -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -make[4]: 'include_stamp' is up to date. -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/dntmc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dntmc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dntmc' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/dangchang -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dangchang' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dangchang' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccca -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccca' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../basis -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccca' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/dimqm -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dimqm' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p dimqm.fh dimqm_constants.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dimqm' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/fcidump -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fcidump' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fcidump' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I./ -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p ../nwdft/include/cdft.fh ../nwdft/grid/cgridfile.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I./ -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -cp -p ../nwdft/include/cdft.fh ../nwdft/grid/cgridfile.fh ../nwdft/include/dft_scaleig.fh /build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol' -Making include_stamp in /build/reproducible-path/nwchem-7.3.0/build-mpich/src/64to32blas -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/64to32blas' -GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' -../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' -GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' -../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' -GNUmakefile:28: warning: overriding recipe for target '64_to_32' -../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' -GNUmakefile:28: warning: overriding recipe for target '32_to_64' -../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' -../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' -GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' -../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' -GNUmakefile:28: warning: overriding recipe for target '64_to_32' -../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' -GNUmakefile:28: warning: overriding recipe for target '32_to_64' -../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -touch include_stamp -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/64to32blas' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include' -Making libraries in basis -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/basis' -Compiling bas_input.F... -Compiling basis.F... -Compiling basisP.F... -Compiling bas_contrib.F... -Compiling bas_blas.F... -Compiling bas_checksum.F... -Compiling bas_blasP.F... -Compiling bas_vec_info.F... -bas_checksum.F:45:43: - - 44 | call checksum_update(ltob, bas_spherical(basis)) - | 2 - 45 | call checksum_update(itob*ndbs_head, infbs_head(1,basis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -basisP.F:427:72: - - 427 | end - | ^ -Warning: '__result_nbf_from_ucont' may be used uninitialized [-Wmaybe-uninitialized] -basisP.F:380:37: - - 380 | integer function nbf_from_ucont(ucont,basisin) - | ^ -note: '__result_nbf_from_ucont' was declared here -basis.F:2081:62: - - 2057 | status = status .and. rtdb_put(rtdb,tmp,mt_int,1,ntagsin) - | 2 -...... - 2081 | status = status .and. rtdb_put(rtdb,tmp,mt_dbl,nexcf,excfin(1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -basis.F:1125:39: - - 1125 | & rtdb, tmp, mt_dbl, nexcf, dbl_mb(mb_exndcf(1,basis))) - | 1 -...... - 2722 | if (rtdb_get(rtdb, 'basis:nbasis', MT_INT, 1, nbasis_rtdb)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/basis' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a basis.o bas_input.o bas_contrib.o bas_checksum.o basisP.o bas_blas.o bas_blasP.o bas_vec_info.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/basis' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/basis' -Making libraries in geom -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom' -Compiling geom.F... -Compiling geom_input.F... -Compiling geom_input2.F... -Compiling geom_3d.F... -Compiling geom_1d.F... -Compiling geom_2d.F... -Compiling geom_numcore.F... -Compiling geom_checksum.F... -Compiling geom_print_ecce.F... -Compiling geom_freeze.F... -Compiling geom_fragment.F... -Compiling geom_getsym.F... -geom_numcore.F:107:51: - - 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then - | 2 -...... - 107 | if(rtdb_get(rtdb, key, mt_int, num_elem, tagfrz)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -geom_freeze.F:54:49: - - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 -...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -geom_numcore.F:112:54: - - 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then - | 2 -...... - 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling geom_driver_utils.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom' -geom_getsym.F:87:16: - - 87 | if (ncenter_before_auto .gt. ncenter) call errquit - | ^ -Warning: 'ncenter_before_auto' may be used uninitialized [-Wmaybe-uninitialized] -geom_getsym.F:27:15: - - 27 | integer ncenter_before_auto - | ^~~~~~~~~~~~~~~~~~~ -note: 'ncenter_before_auto' was declared here -geom_driver_utils.F:173:10: - - 173 | if (err .gt. err1) then - | ^ -Warning: 'err1' may be used uninitialized [-Wmaybe-uninitialized] -geom_driver_utils.F:36:24: - - 36 | double precision err1, xmax, xmax1 - | ^~~~ -note: 'err1' was declared here -geom_driver_utils.F:176:72: - - 176 | call sym_geom_project(geom, max(0.1d0*xmax1,1d-6)) - | ^ -Warning: 'xmax1' may be used uninitialized [-Wmaybe-uninitialized] -geom_driver_utils.F:36:36: - - 36 | double precision err1, xmax, xmax1 - | ^~~~~ -note: 'xmax1' was declared here -geom_input.F:367:57: - - 253 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) - | 2 -...... - 367 | if (.not.rtdb_put(rtdb,'geom:istart',MT_INT,1,istart)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -geom_input.F:770:11: - - 730 | if (rtdb_get(rtdb, 'qcharge', MT_DBL, 1, qcharge)) then - | 2 -...... - 770 | D dont_verifygeom)) dont_verifygeom=.false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -geom_driver_utils.F:173:10: - - 173 | if (err .gt. err1) then - | ^ -Warning: 'err1' may be used uninitialized [-Wmaybe-uninitialized] -geom_driver_utils.F:36:24: - - 36 | double precision err1, xmax, xmax1 - | ^~~~ -note: 'err1' was declared here -geom_driver_utils.F:176:72: - - 176 | call sym_geom_project(geom, max(0.1d0*xmax1,1d-6)) - | ^ -Warning: 'xmax1' may be used uninitialized [-Wmaybe-uninitialized] -geom_driver_utils.F:36:36: - - 36 | double precision err1, xmax, xmax1 - | ^~~~~ -note: 'xmax1' was declared here -geom.F:1108:11: - - 1104 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) - | 2 -...... - 1108 | $ coords(1,1,geom)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -geom.F:604:11: - - 359 | if (rtdb_get(rtdb, 'geometry:ngeom', mt_int, 1, ngeom_rtdb)) - | 2 -...... - 604 | $ coords(1,1,geom)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -geom.F:2410:30: - - 2410 | geom_isbq = inp_compare(0,tag,'bq') - | 1 -...... - 3378 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling geom_hnd.F... -geom_hnd.F:4619:12: - - 4618 | 120 DO 260 NR=1,N2 - | 2 - 4619 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -geom_hnd.F:5053:40: - - 5053 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5132 | if (parallel) call ga_brdcst(32, a, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -geom_input.F:4611:12: - - 4611 | IF(ATOMIC) WRITE(IW,*) 'THIS IS AN ATOM' - | ^ -Warning: 'atomic' may be used uninitialized [-Wmaybe-uninitialized] -geom_input.F:4472:19: - - 4472 | LOGICAL ATOMIC - | ^~~~~~ -note: 'atomic' was declared here -geom_input.F:4612:12: - - 4612 | IF(LINEAR) WRITE(IW,*) 'THIS IS A LINEAR MOLECULE' - | ^ -Warning: 'linear' may be used uninitialized [-Wmaybe-uninitialized] -geom_input.F:4473:19: - - 4473 | LOGICAL LINEAR - | ^~~~~~ -note: 'linear' was declared here -geom_input.F:4507:21: - - 4507 | integer kaxis,jaxis,isteps,istep,iordr,iaxis - | ^~~~~ -Warning: 'jaxis' may be used uninitialized [-Wmaybe-uninitialized] -geom_input.F:5180:72: - - 5180 | DZ=C2(K,IAT)-C2(K,JAT) - | ^ -Warning: 'k' may be used uninitialized [-Wmaybe-uninitialized] -geom_input.F:4506:19: - - 4506 | integer kat,k,JJC4,JJS4,jjc2,j,i - | ^ -note: 'k' was declared here -geom_input.F:4149:72: - - 4149 | return - | ^ -Warning: '__result_geom_lst_get_coord' may be used uninitialized [-Wmaybe-uninitialized] -geom_input.F:4082:41: - - 4082 | logical function geom_lst_get_coord(x,y,z,n,irc) - | ^ -note: '__result_geom_lst_get_coord' was declared here -geom_input.F:2890:72: - - 2890 | gamma = sign(gamma,aijkl) - | ^ -Warning: 'aijkl' may be used uninitialized [-Wmaybe-uninitialized] -geom_input.F:2775:35: - - 2775 | double precision rij, aijk, aijkl, angs_to_au, pi, deg_to_rad - | ^~~~~ -note: 'aijkl' was declared here -geom_input.F:2926:72: - - 2926 | alpha = (cos(aijl) - d*cos(aijk)) / (1d0-d*d) - | ^ -Warning: 'aijl' may be used uninitialized [-Wmaybe-uninitialized] -geom_input.F:2777:51: - - 2777 | double precision dkj, dkl, djk, djl, dklkj, aijl, djkl - | ^~~~ -note: 'aijl' was declared here -geom_input.F:2774:44: - - 2774 | integer iadd, itype, izvar, i, j, k, l, ind, iat, orient - | ^ -Warning: 'l' may be used uninitialized [-Wmaybe-uninitialized] -geom_input.F:2930:16: - - 2930 | if (orient .lt. 0) gamma = -gamma - | ^ -Warning: 'orient' may be used uninitialized [-Wmaybe-uninitialized] -geom_input.F:2774:57: - - 2774 | integer iadd, itype, izvar, i, j, k, l, ind, iat, orient - | ^~~~~~ -note: 'orient' was declared here -geom_input.F:6747:72: - - 6747 | BETA=PT5*ALPH - | ^ -Warning: 'alph' may be used uninitialized [-Wmaybe-uninitialized] -geom_input.F:6306:35: - - 6306 | double precision beta,alpha,alph - | ^~~~ -note: 'alph' was declared here -geom_input.F:6307:33: - - 6307 | integer n1,n2,n,itr,it,nn,ii - | ^~ -Warning: 'ii' may be used uninitialized [-Wmaybe-uninitialized] -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a geom.o geom_input.o geom_input2.o geom_3d.o geom_2d.o geom_1d.o geom_numcore.o geom_checksum.o geom_print_ecce.o geom_freeze.o geom_fragment.o geom_getsym.o geom_driver_utils.o geom_hnd.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom' -Making libraries in inp -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/inp' -Compiling c_inp.c... -Compiling hnd_rdfree.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/inp' -Compiling inp.F... -Compiling inp_irange.F... -Compiling inp_ilist.F... -inp.F:27:19: - - 27 | data xback /'\\'/ ! Backslash ... note backslash for cpp - | 1 -Warning: Initialization string at (1) was truncated to fit the variable (1/2) -inp.F:1370:37: - - 1369 | do i = 1, 3*max_width+80+6 - | 2 - 1370 | csave(i,save_level) = cdata(i) - | 1 -Warning: Array reference at (1) out of bounds (3158 > 1) in loop beginning at (2) -inp.F:1373:37: - - 1372 | do i = 1, 9+4*max_field - | 2 - 1373 | isave(i,save_level) = idata(i) - | 1 -Warning: Array reference at (1) out of bounds (2061 > 1) in loop beginning at (2) -inp.F:1407:15: - - 1406 | do i = 1, 3*max_width+80+6 - | 2 - 1407 | cdata(i) = csave(i,save_level) - | 1 -Warning: Array reference at (1) out of bounds (3158 > 1) in loop beginning at (2) -inp.F:1410:15: - - 1409 | do i = 1, 9+4*max_field - | 2 - 1410 | idata(i) = isave(i,save_level) - | 1 -Warning: Array reference at (1) out of bounds (2061 > 1) in loop beginning at (2) -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/inp' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/inp' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a c_inp.o hnd_rdfree.o inp.o inp_irange.o inp_ilist.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/inp' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/inp' -Making libraries in input -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/input' -Compiling input_parse.F... -Compiling input_mem.F... -Compiling memory_input.F... -Compiling input_title.F... -Compiling input_set.F... -Compiling get_inp_file.F... -Compiling memory_def.F... -Compiling speech_input.F... -input_set.F:173:12: - - 170 | $ int_mb(i_values)) - | 2 -...... - 173 | $ dbl_mb(i_values)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -input_mem.F:66:33: - - 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) - | 2 -...... - 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -input_set.F:153:21: - - 153 | if (.not. status) call errquit - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -input_set.F:17:15: - - 17 | logical status ! accumulates return codes - | ^~~~~~ -note: 'status' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/input' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwctask.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwctask.a input_parse.o input_mem.o memory_input.o input_set.o input_title.o get_inp_file.o memory_def.o speech_input.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwctask.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwctask.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwctask.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/input' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/input' -Making libraries in pstat -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/pstat' -Compiling pstat_init.F... -Compiling pstat_term.F... -Compiling pstat_alloc.F... -Compiling pstat_on.F... -Compiling pstat_off.F... -Compiling pstat_pr_all.F... -Compiling pstat_free.F... -Compiling pstat_pr_han.F... -Compiling pstat_pr_det.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/pstat' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a pstat_init.o pstat_term.o pstat_alloc.o pstat_on.o pstat_off.o pstat_pr_all.o pstat_free.o pstat_pr_han.o pstat_pr_det.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/pstat' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/pstat' -Making libraries in rtdb -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb' -Making all in hdbm -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb/hdbm' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb/hdbm' -Compiling rtdb_f2c.c... -Compiling rtdb.c... -Compiling rtdb_seq.c... -Compiling context.c... -Compiling context_f2c.c... -context_f2c.c: In function 'context_get_': -context_f2c.c:68:35: warning: passing argument 1 of 'string_to_fortchar' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 68 | int status = string_to_fortchar(string, len, tmp); - | ^~~~~~ -context_f2c.c:39:37: note: expected 'char *' but argument is of type 'const char *' - 39 | static int string_to_fortchar(char *f, int flen, char *buf) - | ~~~~~~^ -rtdb.c:178:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] - 178 | char* fname) - | ~~~~~~^~~~~ -In file included from rtdb.c:4: -rtdb.h:145:38: note: previously declared as an array 'char[36]' - 145 | extern int rtdb_getfname(const int, char [36]); - | ^~~~~~~~~ -rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] - 1192 | char* fname) - | ~~~~~~^~~~~ -In file included from rtdb_seq.c:42: -rtdb.h:166:42: note: previously declared as an array 'char[36]' - 166 | extern int rtdb_seq_getfname(const int, char [36]); - | ^~~~~~~~~ -rtdb.c: In function 'rtdb_getfname': -rtdb.c:218:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] - 218 | return status; - | ^~~~~~ -rtdb.c:180:7: note: 'status' declared here - 180 | int status; - | ^~~~~~ -rtdb.c: In function 'rtdb_get': -rtdb.c:375:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] - 375 | return status; - | ^~~~~~ -rtdb.c:336:7: note: 'status' declared here - 336 | int status; - | ^~~~~~ -rtdb.c: In function 'rtdb_get_info': -rtdb.c:418:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] - 418 | return status; - | ^~~~~~ -rtdb.c:381:7: note: 'status' declared here - 381 | int status; - | ^~~~~~ -rtdb.c: In function 'rtdb_ma_get': -rtdb.c:499:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] - 499 | return status; - | ^~~~~~ -rtdb.c:441:7: note: 'status' declared here - 441 | int status; - | ^~~~~~ -rtdb.c: In function 'rtdb_first': -rtdb.c:542:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] - 542 | return status; - | ^~~~~~ -rtdb.c:504:7: note: 'status' declared here - 504 | int status; - | ^~~~~~ -rtdb.c: In function 'rtdb_next': -rtdb.c:586:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] - 586 | return status; - | ^~~~~~ -rtdb.c:547:7: note: 'status' declared here - 547 | int status; - | ^~~~~~ -Compiling hdbm.c... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb/hdbm' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb/hdbm' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a hdbm.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb/hdbm' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb/hdbm' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a rtdb_f2c.o rtdb.o rtdb_seq.o context.o context_f2c.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb' -Making libraries in task -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/task' -Compiling task_energy.F... -Compiling task_gradient.F... -Compiling task_optimize.F... -Compiling task_freq.F... -Compiling task_hessian.F... -Compiling task_dynamics.F... -Compiling task_thermo.F... -Compiling task_et.F... -Compiling task_save_state.F... -Compiling task.F... -Compiling task_input.F... -Compiling task_shell_input.F... -task_dynamics.F:94:61: - - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_freq.F:131:58: - - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_thermo.F:80:61: - - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_et.F:46:57: - - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 -...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_hessian.F:246:53: - - 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) - | 2 -...... - 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_energy.F:284:59: - - 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_hessian.F:247:53: - - 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) - | 2 -...... - 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_energy.F:68:57: - - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_energy.F:151:57: - - 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_energy.F:160:58: - - 160 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_energy.F:163:59: - - 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_hessian.F:302:72: - - 302 | end - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_hessian.F:166:15: - - 166 | logical status, ignore, numerical, analytic - | ^~~~~~ -note: 'status' was declared here -task_gradient.F:560:50: - - 320 | $ numerical)) numerical = .false. - | 2 -...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_gradient.F:66:57: - - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_num_grad.F... -task.F:193:50: - - 193 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 -...... - 603 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling task_vscf.F... -Compiling task_property.F... -Compiling task_dntmc.F... -Compiling task_bsse.F... -task_dntmc.F:77:61: - - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_vscf.F:98:52: - - 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) - | 2 -...... - 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_vscf.F:156:58: - - 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_jefftce.F... -task_optimize.F:145:55: - - 87 | if (.not. rtdb_get(rtdb, 'opt:driver', mt_log, 1, ousedriver)) - | 2 -...... - 145 | $ rtdb_get(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_optimize.F:169:63: - - 125 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 169 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling task_ncc.F... -Compiling task_rfcf.F... -task_num_grad.F:285:52: - - 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) - | 2 -...... - 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_num_grad.F:506:58: - - 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) - | 2 -...... - 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_rfcf.F:117:61: - - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_gwmol.F... -Compiling task_bsemol.F... -Compiling task_aoints.F... -Compiling task_nadtrc.F... -task_bsse.F:454:51: - - 439 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) - | 2 -...... - 454 | if (.not. rtdb_put(rtdb,'charge',mt_dbl,1,charge)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -task_bsse.F:589:49: - - 424 | if (.not. rtdb_get(rtdb,'bsse:first_j',mt_log,1,first_j)) - | 2 -...... - 589 | if (.not.rtdb_get( rtdb, ctmp, mt_int, 1, natoms)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_bsse.F:552:53: - - 439 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) - | 2 -...... - 552 | if (.not. rtdb_put( rtdb, ctmp, mt_int, nmon, mon_atm )) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_bsse.F:556:62: - - 439 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) - | 2 -...... - 556 | if (.not. rtdb_put( rtdb, ctmp, mt_int,mx_atm*mx_atm, mon)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -task_bsse.F:564:53: - - 439 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) - | 2 -...... - 564 | if (.not. rtdb_put( rtdb, ctmp, mt_int ,nmon, mmon)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_gwmol.F:82:53: - - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_gwmol.F:131:58: - - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_bsemol.F:80:53: - - 72 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 80 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_bsemol.F:129:58: - - 39 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 129 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_nadtrc.F:48:58: - - 28 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_aoints.F:111:58: - - 41 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 111 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_aoints.F:426:72: - - 426 | end - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_aoints.F:189:15: - - 189 | logical status - | ^~~~~~ -note: 'status' was declared here -task_bsse.F:1597:72: - - 1597 | & j_mon_name(1:lenname) - | ^ -Warning: 'lenhess' may be used uninitialized [-Wmaybe-uninitialized] -task_bsse.F:1430:15: - - 1430 | integer lenhess - | ^~~~~~~ -note: 'lenhess' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/task' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwctask.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwctask.a task_energy.o task_gradient.o task_optimize.o task_freq.o task_hessian.o task_dynamics.o task_thermo.o task_et.o task_save_state.o task.o task_input.o task_shell_input.o task_num_grad.o task_vscf.o task_property.o task_dntmc.o task_bsse.o task_jefftce.o task_ncc.o task_rfcf.o task_gwmol.o task_bsemol.o task_aoints.o task_nadtrc.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwctask.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwctask.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/task' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/task' -Making libraries in symmetry -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/symmetry' -Compiling dosymops.F... -Compiling gensym.f... -Compiling gensym_extra.F... -Compiling sym_vec_sym.F... -Compiling ludcmp.F... -Compiling mprint.f... -Compiling opprint.f... -Compiling sym_put_geom.F... -Compiling spgen.F... -Compiling sym_map.F... -Compiling sym_nwc.F... -Compiling sym_apply_op.F... -Compiling sym_get_cart.F... -gensym_extra.F:59:10: - - 59 | if (lgth.gt.0) then - | ^ -Warning: 'lgth' is used uninitialized [-Wuninitialized] -gensym_extra.F:32:19: - - 32 | integer iop,lgth,unitf,print_level,i,j - | ^~~~ -note: 'lgth' was declared here -Compiling sym_grp_name.F... -Compiling sym_ap_cart.F... -Compiling sym_cent_map.F... -Compiling sym_num_ops.F... -gensym.f:314:10: - - 314 | isym=nops*3 - | ^~~~ -Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_ops_get.F... -sym_vec_sym.F:99:25: - - 99 | integer isphcart, i_nbf_per_sh - | ^~~~~~~~~~~~ -Warning: 'i_nbf_per_sh' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_pr_all.F... -Compiling sym_op_get.F... -Compiling sym_geom_prj.F... -Compiling cross_prod.F... -Compiling sym_op_cname.F... -Compiling sym_pr_ops.F... -Compiling deter3.F... -Compiling sym_tr_bs_op.F... -Compiling sym_op_clsfy.F... -Compiling sym_bs_irrep.F... -Compiling sym_op_type.F... -Compiling sym_char_tab.F... -Compiling sym_pr_ctab.F... -Compiling sym_inv_op.F... -Compiling sym_mo_adapt.F... -Compiling sym_g_sym.F... -Compiling wrcell.F... -Compiling dctr.f... -sym_bs_irrep.F:165:72: - - 165 | n = n + nbf_per_ir(ir) - | ^ -Warning: 'itrace' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_irrepname.F... -sym_bs_irrep.F:25:30: - - 25 | integer class, op, ir, itrace, i - | ^~~~~~ -note: 'itrace' was declared here -Compiling sym_abelian.F... -Compiling sym_mol.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/symmetry' -sym_mo_adapt.F:324:30: - - 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') - | 2 - 324 | call ga_igop(msg_sym_2, irs, nvec, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_sym.F... -Compiling sym_mo_ap_op.F... -Compiling sym_bas_op.F... -Compiling sym_bs_ir_id.F... -Compiling sym_sh_pair.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/symmetry' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/symmetry' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a dosymops.o gensym.o gensym_extra.o sym_vec_sym.o ludcmp.o mprint.o opprint.o sym_put_geom.o spgen.o sym_map.o sym_nwc.o sym_apply_op.o sym_get_cart.o sym_grp_name.o sym_ap_cart.o sym_cent_map.o sym_num_ops.o sym_ops_get.o sym_op_get.o sym_pr_all.o sym_geom_prj.o cross_prod.o sym_op_cname.o sym_pr_ops.o deter3.o sym_op_clsfy.o sym_tr_bs_op.o sym_bs_irrep.o sym_op_type.o sym_char_tab.o sym_pr_ctab.o sym_inv_op.o sym_mo_adapt.o sym_g_sym.o wrcell.o dctr.o sym_irrepname.o sym_abelian.o sym_mol.o sym_sym.o sym_mo_ap_op.o sym_bas_op.o sym_bs_ir_id.o sym_sh_pair.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/symmetry' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/symmetry' -Making libraries in util -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -Compiling output.f... -Compiling errquit.F... -Compiling ffflush.F... -Compiling print_center.F... -Compiling util_flush.F... -Compiling util_sgroup.F... -Compiling util_host.c... -Compiling util_date.c... -Compiling input_echo.F... -Compiling ga_iter_diag.F... -Compiling util_transpose.F... -Compiling ga_maxelt.F... -Compiling nga_idamax.F... -Compiling ga_pcg_min.F... -Compiling line_search.F... -Compiling ga_orth_vec.F... -Compiling ga_ran_fill.F... -Compiling ga_mix.F... -ga_iter_diag.F:377:72: - - 377 | end - | ^ -Warning: 'converged' may be used uninitialized [-Wmaybe-uninitialized] -ga_iter_diag.F:83:15: - - 83 | logical converged - | ^~~~~~~~~ -note: 'converged' was declared here -Compiling ga_list.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling ga_it_proj.F... -Compiling ga_screen.F... -Compiling ga_get_diag.F... -Compiling fortchar.c... -Compiling seq_output.F... -Compiling ga_mat2col.F... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_ch_brd.F... -Compiling two_ind_trn.F... -Compiling util_pname.F... -Compiling sread.F... -fortchar.c: In function 'fcrcv_': -fortchar.c:80:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] - 80 | } while ( clength == lenbuf && cstring[clength] != '\0'); - | ~~~~~~~^~~~~~~~~ -fortchar.c:68:10: note: while referencing 'cstring' - 68 | char cstring[FC_MAXLEN]; - | ^~~~~~~ -util_ch_brd.F:35:42: - - 31 | call ga_brdcst(type, ls, mitob1, origin) - | 2 -...... - 35 | if (ls .gt. 0) call ga_brdcst(type, c, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling swrite.F... -Compiling banner.f... -swrite.F:17:62: - - 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) - | 1 -...... - 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -Compiling util_print.F... -Compiling util_module_avail.F... -cp util_v_stub.F util_version.F -Compiling util_nwchem_version.F... -Compiling util_ga_version.F... -Compiling util_nwchem_paper.F... -Compiling util_nwchem_srcdir.F... -Compiling utilc_nwchem_srcdir.c... -Compiling mk_fit_xf.F... -Compiling int_2c_ga.F... -Compiling ma_solve.F... -Compiling ga_local_mdot.F... -Compiling util_cpusec.F... -Compiling util_wallsec.F... -Compiling gather.f... -Compiling scatter.f... -Compiling ga_trace_dg.F... -mk_fit_xf.F:95:10: - - 95 | If (Type .eq. 1) then - | ^ -Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -mk_fit_xf.F:62:20: - - 62 | Integer NBF, Type, G_Tmp, G_S - | ^~~~ -note: 'type' was declared here -mk_fit_xf.F:206:23: - - 206 | If (DoSplit .AND. Type .eq. 1) then - | ^ -Warning: 'dosplit' may be used uninitialized [-Wmaybe-uninitialized] -mk_fit_xf.F:61:23: - - 61 | Logical Status, DoSplit - | ^~~~~~~ -note: 'dosplit' was declared here -Compiling lcopy.f... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_legal.F... -Compiling util_file_name.F... -Compiling util_io_unit.F... -Compiling util_speak.c... -Compiling util_rtdb_speak.F... -Compiling util_file_unlink.c... -Compiling util_system.c... -Compiling util_file_copy.c... -Compiling util_sleep.c... -Compiling util_rtdb_state.F... -util_system.c: In function 'util_system_': -util_system.c:22:12: warning: unused variable 'Siginit' [-Wunused-variable] - 22 | void (*Siginit)(); - | ^~~~~~~ -util_system.c:21:9: warning: unused variable 'i' [-Wunused-variable] - 21 | int i; - | ^ -util_legal.F:339:16: - - 339 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) - | ^ -Warning: 'len_newchr' may be used uninitialized [-Wmaybe-uninitialized] -util_legal.F:320:15: - - 320 | integer len_newchr - | ^~~~~~~~~~ -note: 'len_newchr' was declared here -Compiling ecce_print.c... -Compiling util_random.F... -Compiling util_job.F... -Compiling util_getenv.F... -Compiling util_getarg.F... -util_file_copy.c: In function 'util_file_parallel_copy': -util_file_copy.c:74:34: warning: unused variable 'msgbuf' [-Wunused-variable] - 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~ -util_file_copy.c:74:22: warning: unused variable 'msgnread' [-Wunused-variable] - 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~~~ -Compiling util_nwchemrc.F... -Compiling util_md.F... -Compiling util_md_c.c... -Compiling dgewr.F... -Compiling util_md_sockets.c... -Compiling atoi.F... -Compiling indint.F... -Compiling util_wall_remain.c... -Compiling ga_normf.F... -Compiling corr_mk_ref.F... -Compiling nw_inp_from_file.F... -Compiling bgj.F... -Compiling movecs_ecce.F... -Compiling get_density.F... -Compiling moeig_read.F... -nw_inp_from_file.F:46:72: - - 46 | end - | ^ -Warning: '__result_nw_inp_from_characte' may be used uninitialized [-Wmaybe-uninitialized] -Compiling util_debug.c... -corr_mk_ref.F:384:14: - - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -nw_inp_from_file.F:1:44: - - 1 | logical function nw_inp_from_character(rtdb, string) - | ^ -note: '__result_nw_inp_from_characte' was declared here -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 122 | call ecce_print1(csym, mt_int, sym, nmo) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_erf.F... -Compiling util_cflush.c... -moeig_read.F:69:45: - - 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 - 68 | if (ok .eq. 1) then - 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_ascii_plot.F... -util_md.F:118:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:184:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 184 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:257:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:323:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling util_length_scale.F... -Compiling ga_it2.F... -Compiling ga_lkain_ext.F... -Compiling ma_print.F... -Compiling freeze_input.F... -freeze_input.F:83:51: - - 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) - | 2 -...... - 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ga_extra.F... -Compiling util_test.F... -Compiling util_ga_test.F... -Compiling util.c... -Compiling util_patch_test.F... -Compiling util_ndim_test.F... -Compiling util_perf_test.F... -Compiling util_test_lu.F... -ga_it2.F:969:55: - - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -...... - 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:993:51: - - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 -...... - 993 | $ call ga_get(g_c, 1, nsub-1, 1, 1, zc, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:994:32: - - 988 | call ga_brdcst(1, c, mdtob_nsub1, 0) - | 2 -...... - 994 | call ga_brdcst(1, zc, 2*mdtob_nsub1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:1022:36: - - 1009 | call ga_add_patch( c(isub), g_y, 1, n, isub, isub, - | 2 -...... - 1022 | call ga_add_patch( zc(isub), g_y, 1, n, isub, isub, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:1039:35: - - 923 | call ga_scale(g_delta, mone) - | 2 -...... - 1039 | call ga_scale(g_delta, trust/rmax) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_it2.F:124:53: - - 124 | call ga_get(g_x, i, i, ivec, ivec, x, 1) - | 1 -...... - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:126:53: - - 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) - | 1 -...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1286:55: - - 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol - | 2 -...... - 1286 | if (.not.rtdb_get(rtdb,'solver:restart',mt_int,1,restr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ga_it2.F:189:41: - - 189 | call ga_put(g_a, i, i, i, i, 0.5*dble(i), 1) - | 1 -...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1324:60: - - 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_patch_test.F:626:42: - - 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 1 -...... - 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:629:38: - - 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 1 -...... - 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:649:33: - - 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 1 -...... - 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:785:60: - - 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 1 -...... - 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:821:24: - - 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 1 -...... - 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:822:25: - - 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 1 -...... - 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:403:36: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -util_patch_test.F:403:41: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling util_test_eig.F... -Compiling util_dra_test.F... -util_ga_test.F:1198:35: - - 1198 | call ga_get(g_a, 1, n, 1, n, b, n) - | 1 -...... - 1560 | call ga_get(g_a, 1, n, 1, n, b, n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:1232:52: - - 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 1 -...... - 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:891:52: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:891:68: +make[3]: *** [../config/makelib.h:226: subdirs] Terminated +make[1]: *** wait: No child processes. Stop. +make[1]: *** Waiting for unfinished jobs.... +make[1]: *** wait: No child processes. Stop. +make: *** [debian/rules:79: binary] Terminated +make[5]: *** wait: No child processes. Stop. +make[5]: *** Waiting for unfinished jobs.... +make[5]: *** wait: No child processes. Stop. +make[2]: *** [GNUmakefile:105: libraries] Terminated +make[4]: *** [../../config/makelib.h:146: optimized] Error 2 +Terminated +I: copying local configuration +E: Failed autobuilding of package +I: user script /srv/workspace/pbuilder/566072/tmp/hooks/C01_cleanup starting +debug output: disk usage on i-capture-the-hostname at Thu Dec 10 20:24:09 UTC 2026 +Filesystem Size Used Avail Use% Mounted on +tmpfs 16G 0 16G 0% /dev/shm - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:975:25: - - 975 | call ga_scale(g_a, factor) - | 1 -...... - 1818 | call ga_scale(g_a, 0.123) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1012:29: - - 1012 | call ga_gather(g_a, v, iv, jv, m) - | 1 -...... - 1870 | call ga_gather(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1044:30: - - 1044 | call ga_scatter(g_a, v, iv, jv, m) - | 1 -...... - 1903 | call ga_scatter(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:18: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:38: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -ga_extra.F:52:47: - - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 -...... - 52 | call ga_get(g_a, i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:18: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:26: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_eaf_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... -util_eaf_test.F:371:30: - - 190 | $ DMAP(iter), - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:371:38: - - 191 | $ buf(1), buf_sz)) - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_eaf_test.F:387:29: - - 219 | $ DMAP(iter), - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:387:37: - - 220 | $ buf2(1), buf_sz)) - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_io.F... -Compiling util_xyz.F... -ga_lkain_2cpl3.F:111:34: - - 95 | & converge_precond)) - | 2 -...... - 111 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ga_lkain_2cpl3.F:1259:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1259 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1275:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1275 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1301:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1301 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_ma.F... -Compiling util_mpinap.c... -Compiling ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... -Compiling util_nwsort.F... -Compiling util_mygabcast.c... -Compiling util_getppn.c... -Compiling util_units.F... -Compiling util_align.F... -Compiling util_intrsc2008.F... -Compiling util_fadvise.c... -./util_scalapack_info.bash -Compiling ga_conjg.F... -Compiling nwmolden.F... -Compiling ao_1prdm_read.F... -ga_lkain_2cpl3.F:1025:14: - - 1025 | if (debug1) then - | ^ -Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] -ga_lkain_2cpl3.F:602:15: - - 602 | logical debug1 - | ^~~~~~ -note: 'debug1' was declared here -Compiling ao_1prdm_write.F... -Compiling util_strips.F... -Compiling util_poltensor.F... -Compiling util_mygop.F... -Compiling util_isnan.c... -Compiling util_blasthreads.F... -Compiling util_gpu_affinity.F... -Compiling util_scalapack.F... -Compiling util_norm2.F... -Compiling util_dpofa.F... -Compiling util_dgedi.F... -Compiling util_checkmpirun.c... -Compiling linux_cpu.c... -Compiling linux_shift.F... -Compiling linux_random.c... -Compiling erfc.c... -Compiling linux_printaff.c... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -Compiling util_version.F... -Compiling util_scalapack_info.F... -util_md.F:852:72: - - 852 | b=a(i,k) - | ^ -Warning: 'i' may be used uninitialized [-Wmaybe-uninitialized] -util_md.F:824:20: - - 824 | integer idim,i,j,k,l,m - | ^ -note: 'i' was declared here -util_md.F:852:72: - - 852 | b=a(i,k) - | ^ -Warning: 'k' may be used uninitialized [-Wmaybe-uninitialized] -util_md.F:824:24: - - 824 | integer idim,i,j,k,l,m - | ^ -note: 'k' was declared here -Compiling md5wrap.c... -Compiling md5.c... -md5.c: In function 'MD5Init': -md5.c:104:6: warning: old-style function definition [-Wold-style-definition] - 104 | void MD5Init (context) - | ^~~~~~~ -md5.c: In function 'MD5Update': -md5.c:120:6: warning: old-style function definition [-Wold-style-definition] - 120 | void MD5Update (context, input, inputLen) - | ^~~~~~~~~ -md5.c: In function 'MD5Final': -md5.c:162:6: warning: old-style function definition [-Wold-style-definition] - 162 | void MD5Final (digest, context) - | ^~~~~~~~ -md5.c: In function 'MD5Transform': -md5.c:191:13: warning: old-style function definition [-Wold-style-definition] - 191 | static void MD5Transform (state, block) - | ^~~~~~~~~~~~ -md5.c: In function 'Encode': -md5.c:284:13: warning: old-style function definition [-Wold-style-definition] - 284 | static void Encode (output, input, len) - | ^~~~~~ -md5.c: In function 'Decode': -md5.c:302:13: warning: old-style function definition [-Wold-style-definition] - 302 | static void Decode (output, input, len) - | ^~~~~~ -md5.c: In function 'MD5_memcpy': -md5.c:317:13: warning: old-style function definition [-Wold-style-definition] - 317 | static void MD5_memcpy (output, input, len) - | ^~~~~~~~~~ -md5.c: In function 'MD5_memset': -md5.c:330:13: warning: old-style function definition [-Wold-style-definition] - 330 | static void MD5_memset (output, value, len) - | ^~~~~~~~~~ -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -md5wrap.c: In function 'checksum_update': -md5wrap.c:61:25: warning: passing argument 2 of 'MD5Update' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 61 | MD5Update(&context, buf, (unsigned int) len); - | ^~~ -In file included from md5wrap.c:4: -md5.h:38:28: note: expected 'unsigned char *' but argument is of type 'const void *' - 38 | void MD5Update (MD5_CTX *, unsigned char *, unsigned int); - | ^~~~~~~~~~~~~~~ -md5wrap.c: At top level: -md5wrap.c:109:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] - 109 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) - | ^~~~~~~~~~~~~~~~~~~~~~ -ga_lkain_2cpl3_ext.F:5289:72: - - 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -ga_lkain_2cpl3_ext.F:5297:72: - - 5297 | call errquit('getdiffs_Az1z1: failed nsub lt 6') - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -ga_lkain_2cpl3_ext.F:2495:44: - - 2495 | call ga_get(g_xr1,1,n2,ivec,ivec,dbl_mb(k_x),1) - | 1 -...... - 5811 | call ga_get(g_b,i,i,1,nvec,dcpl_mb(k_z),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:2363:53: - - 2363 | call ga_put(g_Ax1,idat ,idat ,ivec1,ivec1,val_re,1) - | 1 -...... - 6197 | call ga_put(g_a,i,i,j,j,number,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:6128:27: - - 5698 | call ga_add_patch(one_cmplx,g_zr1,1,n1,1,nvec, - | 2 -...... - 6128 | call ga_add_patch(one,g_xr1 ,m1,m2,1,nvec, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:6129:27: - - 5699 | $ one_cmplx,g_z1 ,1,n1,p1,p2, - | 2 -...... - 6129 | $ one,g_x(ipm),1 ,n ,1,nvec, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:123:34: - - 107 | & converge_precond)) - | 2 -...... - 123 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o md5.o -Compiling ga_matpow.F... -Compiling util_pack.F... -Compiling dabssum.F... -Compiling dabsmax.F... -Compiling dfill.F... -Compiling ifill.f... -Compiling mabyte_fill.F... -Compiling zfill.f... -util_pack.F:134:28: - - 77 | call ifill(ndo, 0, unpacked(i1-base), 1) - | 2 -...... - 134 | call ifill(ndo, 0, unpacked(i2-base), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). -Compiling ga_it_lsolve.F... -Compiling ga_it_orth.F... -Compiling ga_orthog.F... -Compiling idamin.f... -Compiling util_jacobi.F... -Compiling util_rsg.f... -Compiling stpr_sjacobi.F... -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -Compiling util_memcpy.c... -Compiling ga_accback.c... -Compiling ga_asymmetr.c... -Compiling util_gnxtval.c... -ga_it_lsolve.F:235:72: - - 235 | convg_ratio = rnorm/rnorm_prev - | ^ -Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] -ga_it_lsolve.F:77:31: - - 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio - | ^~~~~~~~~~ -note: 'rnorm_prev' was declared here -Compiling nxtask.F... -ga_accback.c: In function 'ga_access_callback_release_': -ga_accback.c:43:6: warning: old-style function definition [-Wold-style-definition] - 43 | void ga_access_callback_release_(g_a, ilo, ihi, jlo, jhi, - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~ -ga_accback.c: In function 'nga_access_callback_release_': -ga_accback.c:78:6: warning: old-style function definition [-Wold-style-definition] - 78 | void nga_access_callback_release_(g_a, ilo, ihi, - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling util_mirror.F... -Compiling ga_copy_dz.F... -Compiling dgami.f... -nxtask.F:125:72: - - 125 | end - | ^ -Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -nxtask.F:36:30: - - 36 | integer function nxtask0(nproc, ichunk, skipfirst) - | ^ -note: '__result_nxtask0' was declared here -Compiling util_eri_cholesky.F... -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -Compiling util_test_cholesky.F... -Compiling util_sillysort.F... -util_mirror.F:24:23: - - 24 | call nga_inquire(g_a, type, ndim, dims) - | 1 -...... - 85 | call nga_inquire(g_a, type, ndim, dims) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_talker.c... -Compiling icopy.f... -Compiling dsum.f... -Compiling zsum.f... -Compiling dgefa.f... -util_talker.c: In function 'util_talker_': -util_talker.c:88:76: warning: '%s' directive output may be truncated writing up to 255 bytes into a region of size 99 [-Wformat-truncation=] - 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", - | ^~ - 89 | addr_name_buf); - | ~~~~~~~~~~~~~ -util_talker.c:88:9: note: 'snprintf' output between 10 and 265 bytes into a destination of size 108 - 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 89 | addr_name_buf); - | ~~~~~~~~~~~~~~ -dgami.f:351:72: - - 351 | DCSEVL = 0.5D0*(B0-B2) - | ^ -Warning: 'b2' may be used uninitialized [-Wmaybe-uninitialized] -dgami.f:327:32: - - 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH - | ^~ -note: 'b2' was declared here -dgami.f:937:10: - - 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', - | ^ -Warning: 'i' may be used uninitialized [-Wmaybe-uninitialized] -dgami.f:932:9: - - 932 | I = NOS + 1 - II - | ^ -note: 'i' was declared here -util_rsg.f:102:16: - - 102 | if (e2(m) .le. c) go to 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -util_rsg.f:42:26: - - 42 | double precision b,c,f,g,h,p,r,s,t,util_epslon,util_pythag - | ^ -note: 'c' was declared here -util_rsg.f:143:72: - - 143 | d(l) = h - | ^ -Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] -util_rsg.f:42:24: - - 42 | double precision b,c,f,g,h,p,r,s,t,util_epslon,util_pythag - | ^ -note: 'b' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a output.o errquit.o ffflush.o print_center.o util_flush.o util_sgroup.o util_host.o util_date.o input_echo.o util_transpose.o ga_iter_diag.o ga_maxelt.o nga_idamax.o ga_pcg_min.o line_search.o ga_orth_vec.o ga_ran_fill.o ga_mix.o ga_list.o ga_it_proj.o ga_screen.o ga_get_diag.o fortchar.o seq_output.o ga_mat2col.o util_ch_brd.o two_ind_trn.o util_pname.o sread.o swrite.o banner.o util_print.o util_module_avail.o util_version.o util_nwchem_version.o util_ga_version.o util_nwchem_paper.o util_nwchem_srcdir.o utilc_nwchem_srcdir.o mk_fit_xf.o int_2c_ga.o ma_solve.o ga_local_mdot.o util_cpusec.o util_wallsec.o gather.o scatter.o ga_trace_dg.o lcopy.o util_legal.o util_file_name.o util_io_unit.o util_speak.o util_rtdb_speak.o util_file_copy.o util_file_unlink.o util_system.o util_sleep.o util_rtdb_state.o ecce_print.o util_random.o util_job.o util_getenv.o util_getarg.o util_nwchemrc.o util_md.o util_md_c.o util_md_sockets.o dgewr.o atoi.o indint.o util_wall_remain.o ga_normf.o corr_mk_ref.o nw_inp_from_file.o bgj.o movecs_ecce.o get_density.o moeig_read.o util_file_copy.o util_debug.o util_erf.o util_cflush.o util_ascii_plot.o util_length_scale.o ga_it2.o ga_lkain_ext.o ma_print.o freeze_input.o ga_extra.o util_test.o util_ga_test.o util.o util_patch_test.o util_ndim_test.o util_perf_test.o util_test_lu.o util_test_eig.o util_dra_test.o util_eaf_test.o util_sf_test.o ga_lkain_2cpl3.o util_io.o util_xyz.o util_ma.o util_mpinap.o ga_lkain_2cpl3_ext.o util_dgeev.o util_nwsort.o util_mygabcast.o util_getppn.o util_units.o util_align.o util_intrsc2008.o util_fadvise.o util_scalapack_info.o ga_conjg.o nwmolden.o ao_1prdm_read.o ao_1prdm_write.o util_strips.o util_poltensor.o util_mygop.o util_isnan.o util_blasthreads.o util_gpu_affinity.o util_scalapack.o util_norm2.o util_dpofa.o util_dgedi.o util_checkmpirun.o linux_cpu.o linux_shift.o linux_random.o erfc.o linux_printaff.o ga_matpow.o util_pack.o dabssum.o dabsmax.o dfill.o ifill.o mabyte_fill.o zfill.o ga_it_lsolve.o ga_it_orth.o ga_orthog.o idamin.o util_jacobi.o util_rsg.o stpr_sjacobi.o util_memcpy.o ga_accback.o ga_asymmetr.o util_gnxtval.o nxtask.o util_mirror.o ga_copy_dz.o dgami.o util_eri_cholesky.o util_test_cholesky.o util_sillysort.o util_talker.o icopy.o dsum.o dgefa.o zsum.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -Making libraries in perfm -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -Compiling perfm_start.F... -Compiling perfm_flop.F... -Compiling perfm_end.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -Compiling dist.c... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libperfm.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libperfm.a perfm_start.o perfm_end.o perfm_flop.o dist.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libperfm.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libperfm.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libperfm.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -Making libraries in bq -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -Compiling bq_input.F... -Compiling bq_data.F... -Compiling bq_rtdb.F... -Compiling bq_main.F... -Compiling bq_force.F... -Compiling bq_checksum.F... -bq_rtdb.F:109:50: - - 102 | if(.not. rtdb_put(irtdb,tag,mt_int,1,ncent)) - | 2 -...... - 109 | if(.not. rtdb_put(irtdb,tag,mt_dbl,3*ncent,dbl_mb(i_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -bq_input.F:49:56: - - 49 | if (.not. rtdb_get(rtdb, 'bq:max_nbq', mt_int, 1, max_nbq)) - | 1 -...... - 523 | & mt_dbl,ncenter_tmp,charge)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbq.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbq.a bq_input.o bq_data.o bq_rtdb.o bq_main.o bq_force.o bq_checksum.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbq.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbq.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbq.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -Making libraries in cons -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -Compiling cons_input.F... -Compiling cons.F... -Compiling cons_utils.F... -Compiling cons_springs.F... -Compiling cons_rtdb.F... -Compiling cons_data.F... -cons_rtdb.F:1041:21: - - 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then - | 2 -...... - 1041 | > mt_dbl,nc,dbl_mb(i_tmp_k)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cons_rtdb.F:31:41: - - 25 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -...... - 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cons_springs.F:184:52: - - 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) - | 2 -...... - 184 | if(rtdb_get(rtdb, 'cons:simulate', mt_log, 1, status)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcons.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcons.a cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcons.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcons.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcons.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -Making libraries in peigs_comm -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/peigs_comm' -Compiling mxbrod.F... -Compiling mxcombv1.F... -Compiling mxsubs.F... -Compiling sum.F... -Compiling maxx.F... -Compiling peigs_dgop.F... -mxsubs.F:571:16: - - 571 | ireslt = mxwrit (data,isize,ito,itype) - | ^~~~~~ -Warning: 'ireslt' may be used uninitialized [-Wmaybe-uninitialized] -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/peigs_comm' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpeigs_comm.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpeigs_comm.a mxbrod.o mxcombv1.o mxsubs.o sum.o maxx.o peigs_dgop.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpeigs_comm.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpeigs_comm.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpeigs_comm.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/peigs_comm' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/peigs_comm' -Making libraries in NWints -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints' -Making all in simint -Compiling intgrl_input.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint' -Making all in module -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/module' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/module' -Compiling nwcsim_module.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/module' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/module' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a nwcsim_module.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/module' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/module' -Making all in source -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/source' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/source' -Compiling nwcsim_facef90.F... -Compiling nwcsim_hf2.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/source' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/source' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a nwcsim_facef90.o nwcsim_hf2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/source' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/source' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint' -Making all in api -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/api' -Compiling cando_sp.F... -Compiling exact_mem.F... -Compiling exactd_mem.F... -Compiling int_1cg.F... -Compiling int_1e3ov.F... -Compiling int_1estv.F... -Compiling int_2e2c.F... -Compiling int_2e3c.F... -Compiling int_acc.F... -cando_sp.F:294:0: - - 294 | #define USE_TEXAS -Warning: 'USE_TEXAS' redefined -:10:0: - -note: this is the location of the previous definition -Compiling int_chk_init.F... -Compiling int_chk_sh.F... -Compiling int_canon.F... -int_2e2c.F:58:0: - - 58 | #define USE_TEXAS -Warning: 'USE_TEXAS' redefined -:10:0: - -note: this is the location of the previous definition -Compiling int_func_c.F... -Compiling int_init.F... -Compiling int_l1e3ov.F... -Compiling int_l1eall.F... -Compiling int_l1eh1.F... -Compiling int_l1eke.F... -Compiling int_l1eov.F... -Compiling int_l1epe.F... -int_init.F:82:47: - - 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then - | 1 -...... - 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling int_l2e2c.F... -Compiling int_l2e3c.F... -Compiling int_lgen1e.F... -Compiling int_mem.F... -Compiling int_mpolel.F... -Compiling int_mpole.F... -Compiling int_nint.F... -exact_mem.F:71:54: - - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling int_pgen1e.F... -Compiling int_projpole.F... -Compiling int_term.F... -int_mpole.F:315:72: - - 315 | if (Li.eq.-1) i_gen = i_gen_save - | ^ -Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] -int_mpole.F:103:15: - - 103 | integer i_gen_save, j_gen_save - | ^~~~~~~~~~ -note: 'i_gen_save' was declared here -int_mpole.F:316:72: - - 316 | if (Lj.eq.-1) j_gen = j_gen_save - | ^ -Warning: 'j_gen_save' may be used uninitialized [-Wmaybe-uninitialized] -int_mpole.F:103:27: - - 103 | integer i_gen_save, j_gen_save - | ^~~~~~~~~~ -note: 'j_gen_save' was declared here -Compiling intd_1eh1.F... -Compiling intd_1eov.F... -int_projpole.F:168:72: - - 168 | if (Li.eq.-1) i_gen = i_gen_save - | ^ -Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] -Compiling intd_1eke.F... -int_projpole.F:88:15: - - 88 | integer i_gen_save - | ^~~~~~~~~~ -note: 'i_gen_save' was declared here -Compiling int_1er.F... -Compiling intd_2e2c.F... -Compiling intd_2e3c.F... -Compiling intd_2e4c.F... -Compiling intd_init.F... -Compiling intd_1e3ov.F... -Compiling intbd_init4c.F... -Compiling intbd_2e4c.F... -intd_2e4c.F:258:33: - - 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) - | 1 -...... - 565 | call ycopy((nint_x*lda),eri,1,scr,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intd_2e4c.F:286:21: - - 286 | call ycopy(3,0.0d00,0,roff,1) - | 1 -...... - 565 | call ycopy((nint_x*lda),eri,1,scr,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intd_2e4c.F:307:31: - - 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) - | 1 -...... - 565 | call ycopy((nint_x*lda),eri,1,scr,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -intbd_2e4c.F:283:29: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intbd_2e4c.F:293:32: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 293 | call ycopy((3*nint_s),0.0d00,0, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intbdd_init4c.F... -Compiling intbdd_2e4c.F... -Compiling intd_mpolel.F... -Compiling intdd_1eh1.F... -Compiling intdd_1eov.F... -intbdd_2e4c.F:236:25: - - 236 | call ycopy (numint,eri,1,scr,1) - | 1 -...... - 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling intdd_2e2c.F... -Compiling intdd_2e4c.F... -Compiling intdd_2e3c.F... -Compiling intdd_init.F... -Compiling intp_1eke.F... -Compiling intp_1epe.F... -Compiling intp_1eov.F... -Compiling intp_2e2c.F... -Compiling intp_2e3c.F... -Compiling intp_mpole.F... -Compiling intp_1e1cpe.F... -intdd_init.F:228:51: - - 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intp_2e3ct.F... -intp_mpole.F:203:72: - - 203 | if (Li.eq.-1) i_gen = i_gen_save - | ^ -Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] -intp_mpole.F:83:15: - - 83 | integer i_gen_save, j_gen_save - | ^~~~~~~~~~ -note: 'i_gen_save' was declared here -intp_mpole.F:204:72: - - 204 | if (Lj.eq.-1) j_gen = j_gen_save - | ^ -Warning: 'j_gen_save' may be used uninitialized [-Wmaybe-uninitialized] -intp_mpole.F:83:27: - - 83 | integer i_gen_save, j_gen_save - | ^~~~~~~~~~ -note: 'j_gen_save' was declared here -Compiling intp_mpolel.F... -Compiling intp_txyz.F... -Compiling intpd_1eke.F... -Compiling intpd_1e1cpe.F... -Compiling intpd_1eov.F... -Compiling intpd_1epe.F... -Compiling intpd_2e2c.F... -Compiling intpd_2e3c.F... -Compiling intpd_2e3ct.F... -intp_mpolel.F:202:10: - - 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then - | ^ -Warning: 'num_int' is used uninitialized [-Wuninitialized] -Compiling intpd_mpolel.F... -intp_mpolel.F:121:40: - - 121 | integer l_int, ij_int, ij_int_x, num_int - | ^~~~~~~ -note: 'num_int' declared here -Compiling intso_1e.F... -Compiling intd_1eso.F... -Compiling int_1epvpe.F... -Compiling int_1epxvpe.F... -Compiling int_vstat1e.F... -Compiling intdd_1eecp1.F... -Compiling int_1eelec.F... -Compiling int_giaoh01.F... -Compiling int_giaoh11.F... -Compiling int_giaol10.F... -Compiling int_giaos10.F... -Compiling int_giaotv10.F... -Compiling int_giaobq10.F... -Compiling int_giao_2e.F... -Compiling int_pso.F... -Compiling int_dso.F... -Compiling int_ops.F... -Compiling intd_1epot.F... -Compiling intd_1epot_cosmo.F... -Compiling int_veloc.F... -Compiling int_angmom.F... -Compiling int_giaos100.F... -Compiling cosmo_screen.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/api' -Compiling int_l2e4c.F... -Compiling int_hf1sp.F... -Compiling intb_init4c.F... -Compiling intb_2e4c.F... -Compiling int_2e4c.F... -int_hf1sp.F:597:56: - - 597 | c:tex-10 & (x$|$z) & (y$|$x) & 10 $\rightarrow$ 8 \\ -Warning: backslash and newline separated by space -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/api' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/api' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a cando_sp.o exact_mem.o exactd_mem.o int_1cg.o int_1e3ov.o int_1estv.o int_2e2c.o int_2e3c.o int_acc.o int_canon.o int_chk_init.o int_chk_sh.o int_func_c.o int_init.o int_l1e3ov.o int_l1eall.o int_l1eh1.o int_l1eke.o int_l1eov.o int_l1epe.o int_l2e2c.o int_l2e3c.o int_lgen1e.o int_mem.o int_mpolel.o int_mpole.o int_nint.o int_pgen1e.o int_projpole.o int_term.o intd_1eh1.o intd_1eov.o intd_1eke.o int_1er.o intd_2e2c.o intd_2e3c.o intd_2e4c.o intd_init.o intd_1e3ov.o intbd_init4c.o intbd_2e4c.o intbdd_init4c.o intbdd_2e4c.o intd_mpolel.o intdd_1eh1.o intdd_1eov.o intdd_2e2c.o intdd_2e4c.o intdd_2e3c.o intdd_init.o intp_1eke.o intp_1eov.o intp_1epe.o intp_2e2c.o intp_2e3c.o intp_mpole.o intp_1e1cpe.o intp_2e3ct.o intp_mpolel.o intp_txyz.o intpd_1e1cpe.o intpd_1eke.o intpd_1eov.o intpd_1epe.o intpd_2e2c.o intpd_2e3c.o intpd_2e3ct.o intpd_mpolel.o intso_1e.o intd_1eso.o int_1epvpe.o int_1epxvpe.o int_vstat1e.o intdd_1eecp1.o int_1eelec.o int_giaoh01.o int_giaoh11.o int_giaol10.o int_giaos10.o int_giaotv10.o int_giaobq10.o int_giao_2e.o int_pso.o int_dso.o int_ops.o intd_1epot.o intd_1epot_cosmo.o int_veloc.o int_angmom.o int_giaos100.o cosmo_screen.o int_hf1sp.o int_l2e4c.o intb_init4c.o intb_2e4c.o int_2e4c.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/api' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/api' -Making all in int -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/int' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/int' -Compiling hf3PEabc.F... -Compiling hf3pot.F... -Compiling defNxyz.F... -Compiling hf3mkr.f... -Compiling getNxyz.F... -Compiling matchNxyz.F... -Compiling hf1.F... -Compiling hf1mke3.f... -Compiling hf1mkr.f... -Compiling hf2.F... -Compiling hf1set3.F... -Compiling hf2mkr.F... -Compiling hf2oi.f... -Compiling hf3OIs.f... -Compiling hfabc.f... -Compiling hfctr3.f... -hf1.F:190:72: - - 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod - | ^ -Warning: 'npp' may be used uninitialized [-Wmaybe-uninitialized] -hf1.F:31:23: - - 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd - | ^~~ -note: 'npp' declared here -Compiling hferi.F... -Compiling hferi_gen.F... -Compiling hfkei.f... -Compiling hfmke.F... -Compiling hfmkr.F... -Compiling hfnai.f... -Compiling hfset.F... -Compiling igamma.F... -Compiling hf_print.f... -Compiling hfreord_pq.f... -Compiling hf1_tran.F... -Compiling hf1_er.F... -Compiling hfnai_er.F... -Compiling case_impl.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/int' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/int' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a hf3PEabc.o hf3mkr.o hf3pot.o defNxyz.o getNxyz.o matchNxyz.o hf1.o hf1mke3.o hf1mkr.o hf1set3.o hf2.o hf2mkr.o hf2oi.o hf3OIs.o hfabc.o hfctr3.o hferi.o hferi_gen.o hfkei.o hfmke.o hfmkr.o hfnai.o hfset.o igamma.o hf_print.o hfreord_pq.o hf1_tran.o hf1_er.o hfnai_er.o case_impl.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/int' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/int' -Making all in auxil -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/auxil' -Compiling do_chk_sum.F... -Compiling intb_chk_sum.F... -Compiling xlmcoeff.F... -Compiling xlm_norm.F... -Compiling int_spcart2.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/auxil' -intb_chk_sum.F:129:21: - - 72 | if (rtdb_get(rtdb,'intcsum:b2e4cprint',MT_LOG,1,dumm69)) then - | 2 -...... - 129 | & MT_INT,1,int_tmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling int_norm.F... -Compiling nmcoef.F... -Compiling int_norm_2c.F... -Compiling int_chk_sum.F... -Compiling int_spcart.F... -Compiling nmcoef2c.F... -int_spcart.F:824:39: - - 824 | call ycopy((ndima*(2*ls+1)*ngls),0.0d00,0,blockout,1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:935:45: - - 935 | call ycopy((ndima*ndimb*(2*ls+1)*ngls),0.0d00,0,blockout,1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:704:39: - - 704 | call ycopy((ndima*(2*ls+1)*ngls),0.0d00,0,blockout,1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:3050:27: - - 3050 | call ycopy((ni*nj),0.0d00,0,dbl_mb(k_slice),1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:324:29: - - 324 | call ycopy((ld2s*ld2s),0.0d00,0,dbl_mb(k_ov),1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:328:33: - - 328 | call ycopy((ld2s*(2*ld+1)),0.0d00,0,dbl_mb(k_scr),1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:3155:20: - - 3155 | call ycopy (3,0.0d00,0,xyz,1) ! do it at the origin - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:3186:26: - - 3186 | call ycopy(scr_size,0.0d00,0,dbl_mb(k_scr),1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:3191:33: - - 3191 | call ycopy((rankov*rankov),0.0d00,0,overlap,1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:414:34: - - 414 | call ycopy ((2*Ld+1)*(Ld+1),0.0d00,0,cart_scale,1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:79:27: - - 79 | call ycopy(size_sp2c,0.0d00,0,dbl_mb(k_sp2c),1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:113:30: - - 113 | call ycopy(l_block_size,0.0d00,0,dbl_mb(k_sp2c_cmp),1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:121:30: - - 121 | call ycopy(l_block_size,0.0d00,0,dbl_mb(k_invsp2c_cmp),1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:130:43: - - 130 | call ycopy(((2*lmaxin+1)*(lmaxin+1)),0.0d00,0, - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -int_spcart.F:3113:29: - - 3113 | call ycopy((ni*nj),0.0d00,0,dbl_mb(k_slice),1) - | 1 -...... - 3694 | call ycopy(dimijk,scr,1,buf,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/auxil' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/auxil' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a do_chk_sum.o intb_chk_sum.o xlmcoeff.o xlm_norm.o int_spcart2.o int_norm.o nmcoef.o int_norm_2c.o int_chk_sum.o int_spcart.o nmcoef2c.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/auxil' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/auxil' -Making all in ints_sp -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ints_sp' -Compiling sp1111.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ints_sp' -Compiling genr70.F... -Compiling init70.F... -Compiling qout70.F... -Compiling sinfo.F... -Compiling sp0000.F... -Compiling sp0001.F... -Compiling sp0101.F... -Compiling tabgen.f... -Compiling sp0011.F... -Compiling sp0111.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ints_sp' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ints_sp' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a sp1111.o genr70.o init70.o qout70.o sinfo.o sp0000.o sp0001.o sp0011.o sp0101.o sp0111.o tabgen.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ints_sp' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ints_sp' -Making all in deriv -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/deriv' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/deriv' -Compiling hf1d.F... -Compiling hf2d.F... -Compiling hfd2oi.f... -Compiling hfderi.F... -Compiling hfdkei.F... -Compiling hfdnai.f... -Compiling hfefi.f... -Compiling hf2d_2a.F... -Compiling hf2d_2b.F... -Compiling hf2d_2a2b.F... -hf1d.F:50:38: - - 50 | & O2I,KEI,NAI,canAB,dryrun,W0,maxW0, - | 1 -Warning: Rank mismatch in argument 'w0' at (1) (rank-1 and scalar) -Compiling hf2d_3a.F... -Compiling hf2d_3a2b.F... -Compiling hf2d_all.F... -Compiling hf1PRtoAB.f... -Compiling hf2PRtoAB.f... -Compiling hf2QStoCD.f... -Compiling hfd3oi.F... -Compiling hf1d_cosmo.F... -hfderi.F:246:16: - - 246 | if( kl.gt.ij ) go to 480 - | ^ -Warning: 'ij' may be used uninitialized [-Wmaybe-uninitialized] -hfderi.F:120:14: - - 120 | ij = (ma*(ma-1))/2 + mb - | ^~ -note: 'ij' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/deriv' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/deriv' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a hf1d.o hf2d.o hfd2oi.o hfderi.o hfdkei.o hfdnai.o hfefi.o hf2d_2a.o hf2d_2b.o hf2d_2a2b.o hf2d_3a.o hf2d_3a2b.o hf2d_all.o hf1PRtoAB.o hf2PRtoAB.o hf2QStoCD.o hfd3oi.o hf1d_cosmo.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/deriv' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/deriv' -Making all in texas -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/texas' -Compiling abcd.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/texas' -Compiling texas_face.F... -Compiling texas_hf.F... -Compiling big_service.F... -Compiling getmem.F... -Compiling amshift.F... -Compiling assemblx.F... -Compiling spec_block.F... -Compiling cshneg.f... -Compiling d_datlog.F... -Compiling spec_calcint.F... -Compiling spec_destiny.F... -Compiling memoha.F... -big_service.F:805:72: - - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: - - 805 | s=zero - | ^ -note: 'zero' was declared here -spec_calcint.F:102:72: - - 102 | call doblock2(ibl,bl(ijblock),idoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:106:72: - - 106 | call doblock2(kbl,bl(klblock),jdoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:126:72: - - 126 | call get_nparts(isupb,bl(isbl_part),nparts) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: - - 134 | * bl(isbl_copy) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: - - 134 | * bl(isbl_copy) ) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: - - 136 | * bl(isbl_copy),maxsize) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: - - 136 | * bl(isbl_copy),maxsize) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: - - 1404 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: - - 1404 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: - - 1455 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: - - 1455 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: - - 893 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: - - 893 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: - - 1241 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: - - 1241 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1438:72: - - 1438 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1456:72: - - 1456 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1473:72: - - 1473 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1491:72: - - 1491 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1506:72: - - 1506 | * bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1519:72: - - 1519 | * bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1531:72: - - 1531 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1543:72: - - 1543 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1555:72: - - 1555 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1567:72: - - 1567 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1582:72: - - 1582 | * lck,lcij,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1593:72: - - 1593 | * lcl,lcij,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1604:72: - - 1604 | * lci,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1615:72: - - 1615 | * lcj,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1626:72: - - 1626 | * lcij,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: - - 680 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: - - 680 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:698:72: - - 698 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:698:72: - - 698 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:715:72: - - 715 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: - - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: - - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: - - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: - - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: - - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: - - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: - - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: - - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: - - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: - - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:715:72: - - 715 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: - - 733 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: - - 733 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:748:72: - - 748 | * bl(idx1),bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:748:72: - - 748 | * bl(idx1),bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: - - 761 | * bl(idx2),bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: - - 761 | * bl(idx2),bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: - - 797 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: - - 797 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: - - 797 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: - - 809 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: - - 809 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: - - 809 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: - - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: - - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: - - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: - - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: - - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: - - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: - - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: - - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: - - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: - - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: - - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: - - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: - - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: - - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: - - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:55:72: - - 55 | * bl(ibuf2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:64:72: - - 64 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:69:72: - - 69 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:76:72: - - 76 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:81:72: - - 81 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:91:72: - - 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:96:72: - - 96 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -Compiling precalc2.F... -Compiling prepint.F... -amshift.F:82:72: - - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: - - 141 | * bl(indxx),lni*lnj,lnk*lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: - - 168 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: - - 180 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: - - 195 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: - - 219 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: - - 251 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: - - 299 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: - - 341 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1064:72: - - 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) - | 1 -Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1463:48: - - 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then - | 2 -...... - 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -texas_face.F:1552:19: - - 1552 | common /ganz/ ll9(9) ,na,nn4(4) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) -texas_face.F:1159:19: - - 1159 | common /ganz/ lcore,iov,last,nganz(67) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) -texas_face.F:523:25: - - 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) -texas_face.F:1757:25: - - 1757 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) -texas_face.F:1917:25: - - 1917 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) -Compiling lab_reorder.F... -precalc2.F:34:72: - - 34 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:42:72: - - 42 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:75:72: - - 75 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:83:72: - - 83 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:312:72: - - 312 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:317:72: - - 317 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:336:72: - - 336 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:341:72: - - 341 | * nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:351:72: - - 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:351:72: - - 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:357:72: - - 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:357:72: - - 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1346:72: - - 1346 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1370:72: - - 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1390:72: - - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1390:72: - - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling rt123.F... -Compiling shells.F... -Compiling time.f... -Compiling zeroint.F... -zeroint.F:41:72: - - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:41:72: - - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:41:72: - - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) - | 1 -Warning: Type mismatch in argument 'idpres' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:45:72: - - 45 | call zerosp(lnijkl,nbls,bl(ibuf),bl(idxnot),nbls2,ngcd) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:57:72: - - 57 | * bl(ibut2),l01,l02,nfu(nqij)+1,nfu(nqkl)+1 ) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:70:72: - - 70 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:86:72: - - 86 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:101:72: - - 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:116:72: - - 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:132:72: - - 132 | * bl(ibut2 ),lij3,l02,ijbeg,klbeg) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:146:72: - - 146 | * bl(ibut2 ),l01,lkl3,ijbeg,klbeg) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:160:72: - - 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:174:72: - - 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:188:72: - - 188 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:202:72: - - 202 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:218:72: - - 218 | * bl(ibut2 ),lqmx,l3l,1 ,1) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:230:72: - - 230 | * bl(ibut2 ),lqmx,l3l,1 ,1) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:242:72: - - 242 | * bl(ibut2 ),l3l,lqmx,1 ,1) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:254:72: - - 254 | * bl(ibut2 ),l3l,lqmx,1 ,1) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:269:72: - - 269 | * bl(ibut2 ),lsss,lsss,1 ,1) - | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -Compiling missing.f... -Compiling texas_stubs.F... -texas_stubs.F:7:0: - - 7 | #define USE_TEXAS -Warning: 'USE_TEXAS' redefined -:10:0: - -note: this is the location of the previous definition -Compiling uniq_pairs.F... -precalc2.F:1623:72: - - 1623 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1524:19: - - 1524 | est_ip=1.0d0 - | ^~~~~~ -note: 'est_ip' was declared here -precalc2.F:1621:72: - - 1621 | fctsp= abs( est_is*est_jp ) - | ^ -Warning: 'est_is' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1523:19: - - 1523 | est_is=csi - | ^~~~~~ -note: 'est_is' was declared here -precalc2.F:1623:72: - - 1623 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1549:19: - - 1549 | est_jp=1.0d0 - | ^~~~~~ -note: 'est_jp' was declared here -precalc2.F:1628:72: - - 1628 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1606:20: - - 1606 | factab=abs( est_is*est_js ) - | ^~~~~~ -note: 'factab' was declared here -Compiling transfor.F... -uniq_pairs.F:73:72: - - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) - | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:74:72: - - 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) - | 1 -Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:40:72: - - 40 | * bl(ij_uniqe) , nij_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:42:72: - - 42 | * bl(kl_uniqe) , nkl_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling gencon.f... -gencon.f:352:72: - - 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:366:72: - - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:370:72: - - 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -Compiling derivat.F... -Compiling convert.f... -Compiling test_calc2.f... -spec_destiny.F:341:72: - - 341 | icfx(integ_n0)=iix(1) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][0]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][0]' was declared here -spec_destiny.F:342:72: - - 342 | jcfx(integ_n0)=iix(2) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][1]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][1]' was declared here -spec_destiny.F:343:72: - - 343 | kcfx(integ_n0)=iix(3) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][2]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][2]' was declared here -spec_destiny.F:344:72: - - 344 | lcfx(integ_n0)=iix(4) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][3]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -Compiling screened_op.F... -Compiling trobsa.F... -trobsa.F:292:72: - - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: - - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: - - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: - - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: - - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:488:19: - - 488 | est_ip=1.d0 - | ^~~~~~ -note: 'est_ip' was declared here -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:19: - - 517 | est_jp=1.d0 - | ^~~~~~ -note: 'est_jp' was declared here -precalc2.F:584:72: - - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:20: - - 562 | factab=abs( est_is*est_js ) - | ^~~~~~ -note: 'factab' was declared here -spec_destiny.F:1115:72: - - 1115 | icfx(integ_n0)=iix(1) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][0]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:1023:19: - - 1023 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][0]' was declared here -spec_destiny.F:1116:72: - - 1116 | jcfx(integ_n0)=iix(2) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][1]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:1023:19: - - 1023 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][1]' was declared here -spec_destiny.F:1117:72: - - 1117 | kcfx(integ_n0)=iix(3) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][2]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:1023:19: - - 1023 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][2]' was declared here -spec_destiny.F:1118:72: - - 1118 | lcfx(integ_n0)=iix(4) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][3]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:1023:19: - - 1023 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | ^ -Warning: 'iq_u' may be used uninitialized [-Wmaybe-uninitialized] -trobsa.F:291:31: - - 291 | call memo1_int(nbls1,iq_u) - | ^ -note: 'iq_u' declared here -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | ^ -Warning: 'irhoapb_u' may be used uninitialized [-Wmaybe-uninitialized] -trobsa.F:316:37: - - 316 | call getmem(nbls1_u, irhoapb_u ) ! rhoapb & rhocpd - | ^ -note: 'irhoapb_u' declared here -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | ^ -Warning: 'iabnix_u' may be used uninitialized [-Wmaybe-uninitialized] -trobsa.F:317:45: - - 317 | call getmem(nbls1_u*(mmax_1), iabnix_u ) ! abnix & cdnix - | ^ -note: 'iabnix_u' declared here -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | ^ -Warning: 'ixpnx_u' may be used uninitialized [-Wmaybe-uninitialized] -trobsa.F:318:37: - - 318 | call getmem(nbls1_u*3, ixpnx_u ) ! xpnx & xqnx - | ^ -note: 'ixpnx_u' declared here -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | ^ -Warning: 'ixwp_u' may be used uninitialized [-Wmaybe-uninitialized] -trobsa.F:319:36: - - 319 | call getmem(nbls1_u*3, ixwp_u ) ! xwp & xwq - | ^ -note: 'ixwp_u' declared here -trobsa.F:353:72: - - 353 | * nsij,nskl,1) - | ^ -Warning: 'iwt0_u' may be used uninitialized [-Wmaybe-uninitialized] -trobsa.F:315:44: - - 315 | call getmem(nbls1_u*lnij*lnkl, iwt0_u) - | ^ -note: 'iwt0_u' declared here -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | ^ -Warning: 'iq_u' may be used uninitialized [-Wmaybe-uninitialized] -trobsa.F:291:31: - - 291 | call memo1_int(nbls1,iq_u) - | ^ -note: 'iq_u' declared here -trobsa.F:353:72: - - 353 | * nsij,nskl,1) - | ^ -Warning: 'iwt0_u' may be used uninitialized [-Wmaybe-uninitialized] -trobsa.F:315:44: - - 315 | call getmem(nbls1_u*lnij*lnkl, iwt0_u) - | ^ -note: 'iwt0_u' declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/texas' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/texas' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a abcd.o texas_face.o texas_hf.o big_service.o getmem.o amshift.o assemblx.o spec_block.o cshneg.o d_datlog.o spec_calcint.o spec_destiny.o memoha.o precalc2.o prepint.o lab_reorder.o rt123.o shells.o time.o zeroint.o missing.o texas_stubs.o uniq_pairs.o transfor.o gencon.o derivat.o convert.o test_calc2.o screened_op.o trobsa.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/texas' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/texas' -Making all in ecp -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ecp' -Compiling ecp_sph_tens.f... -Compiling int_ecp.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ecp' -int_ecp.F:216:10: - - 216 | if (n_zeta_c_e.ne.n_zeta_c_c) then - | ^ -Warning: 'n_zeta_c_c' may be used uninitialized [-Wmaybe-uninitialized] -int_ecp.F:43:15: - - 43 | integer n_zeta_c_c ! length of ecp coefficient array - | ^~~~~~~~~~ -note: 'n_zeta_c_c' was declared here -int_ecp.F:216:10: - - 216 | if (n_zeta_c_e.ne.n_zeta_c_c) then - | ^ -Warning: 'n_zeta_c_e' may be used uninitialized [-Wmaybe-uninitialized] -int_ecp.F:42:15: - - 42 | integer n_zeta_c_e ! length of ecp exponent array - | ^~~~~~~~~~ -note: 'n_zeta_c_e' was declared here -Compiling ecp_3j_prod.f... -Compiling ecp_angrad.f... -Compiling ecp_angint.f... -Compiling ecp_bess_asy.F... -Compiling ecp_bess_pow.f... -Compiling ecp_bessel.f... -Compiling ecp_c2slower.f... -Compiling ecp_c2snorm.F... -Compiling ecp_c2srecur.f... -Compiling ecp_cart_xpd.F... -Compiling ecp_contract.f... -Compiling ecp_cstrans.F... -ecp_cart_xpd.F:117:32: - - 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) - | 2 -...... - 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -ecp_c2snorm.F:42:72: - - 42 | wa = wa/sqrt(wb*wc) - | ^ -Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] -ecp_c2snorm.F:20:24: - - 20 | double precision wa,wb,wc,zero,half - | ^~ -note: 'wa' was declared here -Compiling ecp_down_m.f... -Compiling ecp_gaussq.f... -Compiling ecp_init_c2s.F... -Compiling ecp_init_con.F... -Compiling ecp_int0.F... -Compiling ecp_int1.F... -Compiling ecp_int2.F... -Compiling ecp_integral.F... -Compiling ecp_matpr.F... -Compiling ecp_radint0.F... -Compiling ecp_matpi.F... -Compiling ecp_radint1.F... -Compiling ecp_radint2.F... -Compiling ecp_s2ccoef.f... -Compiling ecp_s2cnorm.F... -Compiling ecp_so_ang.F... -Compiling ecp_t1_Q0asy.F... -Compiling ecp_t1_Q0int.F... -Compiling ecp_t1_Q0pow.F... -Compiling ecp_t1_Q1asy.F... -Compiling ecp_t1_Q1int.F... -Compiling ecp_t1_Q1pow.F... -Compiling ecp_t1_Q2int.F... -Compiling ecp_t2_ghq.F... -Compiling ecp_t2_init0.f... -Compiling ecp_t2_init1.f... -Compiling ecp_t2_init2.F... -Compiling ecp_t2_p0pow.F... -Compiling ecp_t2_p1pow.F... -Compiling ecp_up_k.f... -Compiling ecp_local0.F... -Compiling ecp_local1.F... -Compiling ecp_local2.F... -Compiling ecp_locint1.F... -Compiling ecp_skipint.F... -Compiling ecp_t1_Q3asy.F... -Compiling ecp_t1_Q3int.F... -Compiling ecp_t1_Q3pow.F... -ecp_locint1.F:169:72: - - 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) - | ^ -Warning: 'prefac' may be used uninitialized [-Wmaybe-uninitialized] -ecp_locint1.F:56:37: - - 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac - | ^~~~~~ -note: 'prefac' was declared here -Compiling ecp_t1_Q4int.F... -Compiling ecp_t2_init3.f... -Compiling ecp_t2_init4.f... -Compiling ecp_t2_p3pow.F... -Compiling ecp_t2_p4pow.F... -Compiling ecp_ind_var.f... -Compiling ecp_gradient.F... -Compiling ecp_grad_a.F... -Compiling ecp_grad_b.F... -Compiling ecp_hessian.F... -Compiling ecp_int2_k.F... -Compiling ecp_local2_k.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ecp' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ecp' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a ecp_sph_tens.o int_ecp.o ecp_3j_prod.o ecp_angint.o ecp_angrad.o ecp_bess_asy.o ecp_bess_pow.o ecp_bessel.o ecp_c2slower.o ecp_c2snorm.o ecp_c2srecur.o ecp_cart_xpd.o ecp_contract.o ecp_cstrans.o ecp_down_m.o ecp_gaussq.o ecp_init_c2s.o ecp_init_con.o ecp_int0.o ecp_int1.o ecp_int2.o ecp_integral.o ecp_matpi.o ecp_matpr.o ecp_radint0.o ecp_radint1.o ecp_radint2.o ecp_s2ccoef.o ecp_s2cnorm.o ecp_so_ang.o ecp_t1_Q0asy.o ecp_t1_Q0int.o ecp_t1_Q0pow.o ecp_t1_Q1asy.o ecp_t1_Q1int.o ecp_t1_Q1pow.o ecp_t1_Q2int.o ecp_t2_ghq.o ecp_t2_init0.o ecp_t2_init1.o ecp_t2_init2.o ecp_t2_p0pow.o ecp_t2_p1pow.o ecp_up_k.o ecp_local0.o ecp_local1.o ecp_local2.o ecp_locint1.o ecp_skipint.o ecp_t1_Q3asy.o ecp_t1_Q3int.o ecp_t1_Q3pow.o ecp_t1_Q4int.o ecp_t2_init3.o ecp_t2_init4.o ecp_t2_p3pow.o ecp_t2_p4pow.o ecp_ind_var.o ecp_gradient.o ecp_grad_a.o ecp_grad_b.o ecp_hessian.o ecp_int2_k.o ecp_local2_k.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ecp' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ecp' -Making all in hondo -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/hondo' -Compiling hnd_vstat.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/hondo' -Compiling hnd_whermt.F... -Compiling hnd_rt123.F... -Compiling hnd_root4.F... -Compiling hnd_root5.F... -Compiling hnd_droot.F... -Compiling hnd_1emem.F... -Compiling hnd_init.F... -Compiling hnd_set_acc.F... -Compiling hnd_stvint.F... -Compiling hnd_sxyz.F... -Compiling hnd_txyz.F... -Compiling hnd_initd.F... -Compiling hnd_d1emem.F... -Compiling hnd_stvintd.F... -hnd_sxyz.F:18:51: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^~ -Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] -hnd_sxyz.F:18:55: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^~ -Warning: 'by' may be used uninitialized [-Wmaybe-uninitialized] -hnd_sxyz.F:18:59: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^~ -Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_dderij.F... -Compiling hnd_sd_ij.F... -Compiling hnd_tvd_ij.F... -Compiling hnd_ddtxyz.F... -Compiling hnd_hlf_ij.F... -Compiling hnd_dervxyz.F... -Compiling hnd_initdd.F... -Compiling hnd_dd1emem.F... -Compiling hnd_stvintdd.F... -Compiling hnd_hlfd_ij.F... -Compiling hnd_deriaj.F... -Compiling hnd_terminate.F... -Compiling hnd_denxyz.F... -Compiling hnd_elfder.F... -Compiling hnd_giaoh01.F... -Compiling hnd_giaoh11.F... -Compiling hnd_giaol10.F... -Compiling hnd_giaos10.F... -Compiling hnd_giaotv10.F... -Compiling hnd_giaobq10.F... -Compiling hnd_giao_init.F... -Compiling hnd_giao_1emem.F... -Compiling hnd_giao_2emem.F... -Compiling hnd_giagnm.F... -Compiling hnd_giaspd.F... -Compiling hnd_jkbcdf.F... -Compiling hnd_oechrg.F... -hnd_giagnm.F:56:13: - - 54 | do 70 m=2,max - | 2 - 55 | do 70 ig=1,ng - 56 | 70 b00(ig,m)=b00(ig,m-1)+b00(ig,1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -hnd_giagnm.F:64:13: - - 62 | do 80 n=2,nmax-1 - | 2 - 63 | do 80 ig=1,ng - 64 | b10(ig,n)=b10(ig,n-1)+b10(ig,1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -hnd_giagnm.F:81:29: - - 79 | do 100 n=2,nmax-1 - | 2 - 80 | do 100 ig=1,ng - 81 | gnm(ig,1,n+1,2)=b00(ig,n)*gnm(ig,1,n,1)+d00(ig,1)*gnm(ig,1,n+1,1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -hnd_giagnm.F:82:29: - - 79 | do 100 n=2,nmax-1 - | 2 -...... - 82 | gnm(ig,2,n+1,2)=b00(ig,n)*gnm(ig,2,n,1)+d00(ig,2)*gnm(ig,2,n+1,1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -hnd_giagnm.F:83:29: - - 79 | do 100 n=2,nmax-1 - | 2 -...... - 83 | gnm(ig,3,n+1,2)=b00(ig,n)*gnm(ig,3,n,1)+d00(ig,3)*gnm(ig,3,n+1,1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -hnd_giagnm.F:95:13: - - 93 | do 130 m=2,mmax-1 - | 2 - 94 | do 130 ig=1,ng - 95 | b01(ig,m)=b01(ig,m-1)+b01(ig,1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -hnd_giagnm.F:112:29: - - 110 | do 150 m=2,mmax-1 - | 2 - 111 | do 150 ig=1,ng - 112 | gnm(ig,1,2,m+1)=b00(ig,m)*gnm(ig,1,1,m)+c00(ig,1)*gnm(ig,1,1,m+1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -hnd_giagnm.F:113:29: - - 110 | do 150 m=2,mmax-1 - | 2 -...... - 113 | gnm(ig,2,2,m+1)=b00(ig,m)*gnm(ig,2,1,m)+c00(ig,2)*gnm(ig,2,1,m+1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -hnd_giagnm.F:114:29: - - 110 | do 150 m=2,mmax-1 - | 2 -...... - 114 | gnm(ig,3,2,m+1)=b00(ig,m)*gnm(ig,3,1,m)+c00(ig,3)*gnm(ig,3,1,m+1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -hnd_giagnm.F:129:31: - - 124 | do 180 m=2,mmax-1 - | 2 -...... - 129 | 2 b00(ig,m )*gnm(ig,1,n ,m ) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -hnd_giagnm.F:132:31: - - 124 | do 180 m=2,mmax-1 - | 2 -...... - 132 | 2 b00(ig,m )*gnm(ig,2,n ,m ) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -hnd_giagnm.F:135:31: - - 124 | do 180 m=2,mmax-1 - | 2 -...... - 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_xyzgia.F... -Compiling hnd_giahnd.F... -Compiling hnd_giaxyz.F... -Compiling hnd_jkwrys.F... -Compiling hnd_spdgia.F... -Compiling hnd_pso.F... -Compiling hnd_ops.F... -Compiling hnd_wleg.F... -Compiling hnd_dso.F... -Compiling hnd_herxyz.F... -Compiling hnd_init_1eelec.F... -Compiling hnd_init_dso.F... -Compiling hnd_init_1emtpl.F... -Compiling hnd_init_pso.F... -Compiling hnd_init_ops.F... -Compiling hnd_veloc.F... -Compiling hnd_angmom.F... -Compiling hnd_dipxyz.F... -Compiling hnd_init_dip.F... -Compiling hnd_giaos100.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/hondo' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/hondo' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a hnd_vstat.o hnd_whermt.o hnd_rt123.o hnd_root4.o hnd_root5.o hnd_droot.o hnd_1emem.o hnd_init.o hnd_set_acc.o hnd_stvint.o hnd_sxyz.o hnd_txyz.o hnd_initd.o hnd_d1emem.o hnd_stvintd.o hnd_dderij.o hnd_sd_ij.o hnd_tvd_ij.o hnd_ddtxyz.o hnd_hlf_ij.o hnd_dervxyz.o hnd_initdd.o hnd_dd1emem.o hnd_stvintdd.o hnd_hlfd_ij.o hnd_deriaj.o hnd_terminate.o hnd_denxyz.o hnd_elfder.o hnd_giaoh01.o hnd_giaoh11.o hnd_giaol10.o hnd_giaos10.o hnd_giaotv10.o hnd_giaobq10.o hnd_giao_init.o hnd_giao_1emem.o hnd_giao_2emem.o hnd_giagnm.o hnd_giaspd.o hnd_jkbcdf.o hnd_oechrg.o hnd_xyzgia.o hnd_giahnd.o hnd_giaxyz.o hnd_jkwrys.o hnd_spdgia.o hnd_pso.o hnd_ops.o hnd_dso.o hnd_wleg.o hnd_herxyz.o hnd_init_1eelec.o hnd_init_dso.o hnd_init_1emtpl.o hnd_init_pso.o hnd_init_ops.o hnd_veloc.o hnd_angmom.o hnd_dipxyz.o hnd_init_dip.o hnd_giaos100.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/hondo' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/hondo' -Making all in rel -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/rel' -Compiling int_rel_init.F... -Compiling rel_input.F... -Compiling modelpotential_input.F... -Compiling set_modelpotential_params.F... -Compiling calc_modelpotential.F... -Compiling get_modelpotential_params.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/rel' -rel_input.F:80:64: - - 48 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) - | 2 -...... - 80 | if(.not.rtdb_put(rtdb,'relativistic:clight',mt_dbl,1,clight)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling rel_onel.F... -Compiling rel_mpole.F... -Compiling rel_pvp.F... -Compiling rel_pot2.F... -Compiling rel_pot.F... -rel_onel.F:9:19: - - 9 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space -rel_onel.F:14:19: - - 14 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space -Compiling rel_2e4c_sf.F... -Compiling rel_SSLL.F... -Compiling rel_SSSS.F... -Compiling rel_init_con.F... -Compiling rel_LLSS.F... -Compiling dmd_input.F... -Compiling zora_input.F... -Compiling x2c_input.F... -Compiling rel_oneld.F... -rel_oneld.F:9:19: - - 9 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space -rel_oneld.F:14:19: - - 14 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space -Compiling rel_oneld_cosmo.F... -rel_oneld_cosmo.F:9:19: - - 9 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space -rel_oneld_cosmo.F:14:19: - - 14 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space -Compiling rel_2e4cd_sf.F... -Compiling rel_LLSSd.F... -Compiling rel_SSLLd.F... -Compiling rel_SSSSd.F... -rel_oneld_cosmo.F:115:15: - - 115 | logical doV ! compute potential (True/False) - | ^~~ -Warning: 'dov' may be used uninitialized [-Wmaybe-uninitialized] -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/rel' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/rel' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a int_rel_init.o rel_input.o modelpotential_input.o set_modelpotential_params.o get_modelpotential_params.o calc_modelpotential.o rel_onel.o rel_mpole.o rel_pvp.o rel_pot.o rel_pot2.o rel_2e4c_sf.o rel_LLSS.o rel_SSLL.o rel_SSSS.o rel_init_con.o dmd_input.o zora_input.o x2c_input.o rel_oneld.o rel_oneld_cosmo.o rel_2e4cd_sf.o rel_LLSSd.o rel_SSLLd.o rel_SSSSd.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/rel' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/rel' -Making all in dk -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/dk' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/dk' -Compiling int_1edk_ga.F... -Compiling dk_input.F... -Compiling dkdiv_energy.F... -Compiling int_pxvp_ga.F... -Compiling int_1edkso_ga.F... -Compiling bas_create_uncont.F... -dk_input.F:110:61: - - 108 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) - | 2 - 109 | $ call errquit('dk_input: rtdb_put failed', 0, RTDB_ERR) - 110 | if (.not. rtdb_put(rtdb, 'doug_kroll:type', mt_int, 1, dk_type)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -int_1edkso_ga.F:181:13: - - 181 | info = ga_cholesky('L',tempg_a,-1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -int_1edk_ga.F:193:13: - - 193 | info = ga_cholesky('L',tempg_a,-1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/dk' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/dk' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a int_1edk_ga.o dk_input.o dkdiv_energy.o int_pxvp_ga.o int_1edkso_ga.o bas_create_uncont.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/dk' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/dk' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a intgrl_input.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwints.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints' -Making libraries in atomscf -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/atomscf' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/atomscf' -Compiling orderd.F... -Compiling atcond.F... -Compiling denat.F... -Compiling hamild.F... -Compiling outpud.F... -Compiling teigd.F... -Compiling atomd.F... -Compiling denmad.F... -Compiling pdfded.F... -Compiling jacod.F... -Compiling tracd.F... -Compiling cmergd.F... -denat.F:132:56: - - 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) - | 2 -...... - 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling densid.F... -Compiling densid_z.F... -Compiling oeigd.F... -Compiling shalfd.F... -Compiling trafsd.F... -Compiling creded.F... -Compiling square.F... -Compiling tramad.F... -jacod.F:141:72: - - 141 | f(iebr) = tt*sx - f(iebr)*cx - | ^ -Warning: 'tt' may be used uninitialized [-Wmaybe-uninitialized] -jacod.F:20:48: - - 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt - | ^~ -note: 'tt' was declared here -Compiling datoms.F... -Compiling guess_mem.F... -Compiling starcd.F... -Compiling writel.F... -Compiling printbasis.F... -Compiling atscf_atscf.F... -Compiling atscf_ecp.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/atomscf' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/atomscf' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libguess.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libguess.a orderd.o atcond.o denat.o hamild.o outpud.o teigd.o atomd.o denmad.o jacod.o pdfded.o tracd.o cmergd.o densid.o densid_z.o oeigd.o shalfd.o trafsd.o creded.o square.o tramad.o datoms.o guess_mem.o starcd.o writel.o printbasis.o atscf_ecp.o atscf_atscf.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libguess.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libguess.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libguess.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/atomscf' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/atomscf' -Making libraries in ddscf -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' -Compiling comp4_bins.F... -Compiling rhf_dens_mo.F... -Compiling comp4_insert.F... -Compiling scf_sym_adap.F... -Compiling rhf_fock_2e.F... -Compiling scf_lindep.F... -Compiling ga_atom_blk.F... -Compiling scf.F... -Compiling scf_input.F... -Compiling schwarz_init.F... -Compiling vectors_inp.F... -Compiling int_1e_ga.F... -scf_input.F:52:60: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling schwarz_pr.F... -Compiling ga_orth_mos.F... -scf_input.F:79:64: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors_inp.F:234:51: - - 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors_inp.F:248:51: - - 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling schwarz_tidy.F... -scf_lindep.F:69:51: - - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 -...... - 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -scf.F:193:9: - - 191 | & cam_exch)) cam_exch=.false. - | 2 - 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, - 193 | & cam_omega)) cam_omega=0.d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -scf.F:307:56: - - 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) - | 2 -...... - 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling int2e_balance.F... -Compiling vectors.F... -Compiling scf_sym_scr.F... -Compiling ga_cont_blk.F... -Compiling mull_pop.F... -Compiling matrix_exp.F... -Compiling scf_pstat.F... -Compiling schwarz_max.F... -Compiling movecs_proj.F... -Compiling movecs_rotate.F... -mull_pop.F:162:44: - - 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) - | 2 -...... - 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling movecs_molden.F... -mull_pop.F:177:40: - - 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) - | 2 - 176 | do i = 1,nbf_at - 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ao_fock_2e.F... -Compiling movecs_lock.F... -int_1e_ga.F:727:72: - - 727 | ocache=ocache_save - | ^ -Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -int_1e_ga.F:646:15: - - 646 | logical ocache_save - | ^~~~~~~~~~~ -note: 'ocache_save' was declared here -movecs_proj.F:181:32: - - 172 | call int_init(rtdb,2,basis_handles) - | 2 -...... - 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e.F... -Compiling fock_2e_et.F... -Compiling fock_2e_a.F... -int_1e_ga.F:444:72: - - 444 | ocache=ocache_save - | ^ -Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -int_1e_ga.F:229:15: - - 229 | logical ocache_save - | ^~~~~~~~~~~ -note: 'ocache_save' was declared here -movecs_lock.F:77:26: - - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 -...... - 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling print_aoints.F... -fock_2e.F:111:49: - - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e.F:111:55: - - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e.F:127:51: - - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 127 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e.F:127:57: - - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 127 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e.F:131:50: - - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e.F:131:56: - - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling fock_2e_b.F... -Compiling fock_upd_blk.F... -Compiling fock_2e_cdf.F... -Compiling fock_get_blk.F... -Compiling scf_vec_guess.F... -Compiling rohf.F... -Compiling rohf_nr_sol.F... -Compiling rohf_wrap.F... -Compiling rohf_canon.F... -Compiling rohf_k2cf.F... -scf_vec_guess.F:113:53: - - 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then - | 2 -...... - 113 | if (.not. rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -scf_vec_guess.F:134:25: - - 124 | & 32, 32, g_tmp)) call errquit('scf_v_g: tmp MOs', 0, - | 2 -...... - 134 | & 32, 32, g_movecs)) call errquit('scf_v_g: alpha MOs',0, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -scf_vec_guess.F:141:24: - - 124 | & 32, 32, g_tmp)) call errquit('scf_v_g: tmp MOs', 0, - | 2 -...... - 141 | & 32,32, g_movecs)) call errquit('scf_v_g: MOs', 0, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -scf_vec_guess.F:145:30: - - 128 | if (.not. ga_destroy(g_movecs)) - | 2 -...... - 145 | if (.not. ga_destroy(g_tmp)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_vec_guess.F:164:14: - - 159 | if (.not. rtdb_put(rtdb,'scf:tol2e',mt_dbl,1,tol2e)) - | 2 -...... - 164 | $ odensityscreen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -scf_vec_guess.F:295:31: - - 144 | call ga_copy(g_tmp, g_movecs) - | 2 -...... - 295 | call ga_copy(g_movecs, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -scf_vec_guess.F:295:41: - - 144 | call ga_copy(g_tmp, g_movecs) - | 2 -...... - 295 | call ga_copy(g_movecs, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_vec_guess.F:332:30: - - 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) - | 2 - 331 | call ga_dgemm('n', 'n', nbf, nmo, nmo, 1.0d0, - 332 | & g_tmp, g_tmp2, 0.0d0, g_movecs) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_vec_guess.F:332:45: - - 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) - | 2 - 331 | call ga_dgemm('n', 'n', nbf, nmo, nmo, 1.0d0, - 332 | & g_tmp, g_tmp2, 0.0d0, g_movecs) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -scf_vec_guess.F:337:33: - - 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) - | 2 -...... - 337 | & g_tmp, g_tmp2, 0.0d0, g_movecs(2)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_vec_guess.F:339:39: - - 128 | if (.not. ga_destroy(g_movecs)) - | 2 -...... - 339 | if (.not. ga_destroy(g_tmp)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_vec_guess.F:341:39: - - 128 | if (.not. ga_destroy(g_movecs)) - | 2 -...... - 341 | if (.not. ga_destroy(g_tmp2)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_precon.F... -Compiling rohf_shift.F... -Compiling rohf_step.F... -rohf.F:135:14: - - 135 | $ int_mb(k_irs), nmo) - | 1 -...... - 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling rohf_rotate.F... -rohf_canon.F:90:17: - - 79 | $ zero, g_movecs) - | 2 -...... - 90 | $ zero, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_canon.F:92:17: - - 79 | $ zero, g_movecs) - | 2 -...... - 92 | $ zero, crohf_g_fcv) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_canon.F:96:20: - - 79 | $ zero, g_movecs) - | 2 -...... - 96 | $ zero, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_canon.F:98:20: - - 79 | $ zero, g_movecs) - | 2 -...... - 98 | $ zero, crohf_g_fcp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_canon.F:100:20: - - 79 | $ zero, g_movecs) - | 2 -...... - 100 | $ zero, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_canon.F:102:20: - - 79 | $ zero, g_movecs) - | 2 -...... - 102 | $ zero, crohf_g_fpv) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_wrap.F:209:58: - - 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling scf_get_info.F... -Compiling rohf_hscale.F... -vectors.F:1308:40: - - 1302 | ierr = eaf_read(unitno, offset, len1,lgth) - | 2 -...... - 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -Compiling fock_2e_file.F... -vectors.F:1162:41: - - 1156 | ierr = eaf_write(unitno, offset, len1,lgth) - | 2 -...... - 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -vectors.F:195:43: - - 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vectors.F:77:41: - - 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:851:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 851 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:868:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 868 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:952:50: - - 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then - | 2 -...... - 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling rohf_hxx.F... -Compiling rohf_fock.F... -Compiling rohf_fock2g.F... -Compiling scf_movecs.F... -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... -Compiling rohf_hessv2.F... -Compiling rohf_dens.F... -scf_movecs.F:94:40: - - 16 | $ g_movecs)) - | 2 -...... - 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_fock.F:256:25: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 256 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling movecs_phase.F... -rohf_fock.F:256:46: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 256 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_fock.F:270:25: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 270 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_fock.F:270:46: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 270 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling riscf_fock.F... -Compiling riscf_init.F... -scf_get_info.F:363:58: - - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 -...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling riscf_list.F... -rohf_hessv2.F:293:14: - - 289 | $ g_tmp1, 1, nvir, 1, nclosed, - | 2 -...... - 293 | $ g_movec, 1, nbf, voff, nmo, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling riscf_tidy.F... -rohf_hessv2.F:294:14: - - 290 | $ g_movec, 1, nclosed, 1, nbf, - | 2 -...... - 294 | $ g_tmp2, 1, nvir, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv2.F:314:17: - - 289 | $ g_tmp1, 1, nvir, 1, nclosed, - | 2 -...... - 314 | $ g_movec, 1, nbf, voff, nmo, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_hessv2.F:315:17: - - 290 | $ g_movec, 1, nclosed, 1, nbf, - | 2 -...... - 315 | $ g_tmp2, 1, nvir, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv2.F:332:17: - - 289 | $ g_tmp1, 1, nvir, 1, nclosed, - | 2 -...... - 332 | $ g_movec, 1, nbf, ooff, oend, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_hessv2.F:333:17: - - 290 | $ g_movec, 1, nclosed, 1, nbf, - | 2 -...... - 333 | $ g_tmp2, 1, nopen, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv2.F:487:14: - - 289 | $ g_tmp1, 1, nvir, 1, nclosed, - | 2 -...... - 487 | $ g_movec, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_hessv2.F:488:14: - - 290 | $ g_movec, 1, nclosed, 1, nbf, - | 2 -...... - 488 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv2.F:514:33: - - 289 | $ g_tmp1, 1, nvir, 1, nclosed, - | 2 -...... - 514 | $ g_movec, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_hessv2.F:515:33: - - 290 | $ g_movec, 1, nclosed, 1, nbf, - | 2 -...... - 515 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv2.F:532:17: - - 289 | $ g_tmp1, 1, nvir, 1, nclosed, - | 2 -...... - 532 | $ g_movec, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_hessv2.F:533:17: - - 290 | $ g_movec, 1, nclosed, 1, nbf, - | 2 -...... - 533 | $ g_tmp1, 1, nbf, 1, nopen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv2.F:551:17: - - 289 | $ g_tmp1, 1, nvir, 1, nclosed, - | 2 -...... - 551 | $ g_movec, ooff, oend, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_hessv2.F:552:17: - - 290 | $ g_movec, 1, nclosed, 1, nbf, - | 2 -...... - 552 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling riscf_trans.F... -Compiling do_riscf.F... -riscf_trans.F:96:61: - - 64 | call ga_get (g_indx, i, i, j, j, indx, 1) - | 2 -...... - 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling riscf_dovecs.F... -Compiling rohf_scat.F... -Compiling uhf.F... -Compiling uhf_hessv.F... -riscf_list.F:101:40: - - 101 | logical function riscf_del_3c_ints (handle) - | ^ -Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... -Compiling print_integ_list.F... -rohf_scat.F:124:35: - - 109 | if (.not.int_normalize(rtdb,basis)) - | 2 -...... - 124 | if (.not. int_normalize(rtdb,all_bas_han)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:148:26: - - 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) - | 2 -...... - 148 | if (.not. bas_numbf(basis, nbf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling print_1eints.F... -rohf_scat.F:235:33: - - 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) - | 2 -...... - 235 | if (.not. bas_ce2bfr(all_bas_han, iat, jlo, jhi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:264:25: - - 146 | call ga_orthog_mos(basis, g_vecs) - | 2 -...... - 264 | call ga_orthog_mos(all_bas_han, g_all) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:279:40: - - 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') - | 2 -...... - 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling riscf_square.F... -Compiling riscf_io.F... -Compiling movecs_pr_anal.F... -riscf_square.F:75:57: - - 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) - | 2 -...... - 75 | call ga_get (g_three, first, last, in, in, three, nint) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rohf_lagr.F... -Compiling rohf_diis.F... -Compiling rhf_fock.F... -Compiling multipole.F... -Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.F... -rohf_diis.F:164:23: - - 164 | $ g_movecs, 0.d0, g_tmp ) - | 1 -...... - 412 | $ g_tmp2, 0.d0, g_tmp1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling int_dip_ga.F... -rohf_diis.F:167:54: - - 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, - | 1 -...... - 411 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:174:34: - - 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, - | 1 -Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) -Compiling fock_xc.F... -Compiling fock_xc_dm3d.F... -vectors.F:997:72: - - 997 | end - | ^ -Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] -vectors.F:873:39: - - 873 | logical function movecs_converged(rtdb, basis, scftype, filename) - | ^ -note: '__result_movecs_converged' was declared here -Compiling fock_j_fit.F... -localize.F:58:24: - - 58 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 -...... - 468 | call ga_get(g_c, ilo, ihi, s, s, c(1,1), 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:60:24: - - 60 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 -...... - 571 | call ga_put(g_c,ilo, ihi, s, s, c(1,1), 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:65:24: - - 65 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 -...... - 468 | call ga_get(g_c, ilo, ihi, s, s, c(1,1), 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:67:24: - - 67 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 -...... - 571 | call ga_put(g_c,ilo, ihi, s, s, c(1,1), 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:106:39: - - 106 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -fock_xc.F:119:54: - - 104 | & calc_type)) then - | 2 -...... - 119 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fock_xc.F:196:28: - - 196 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) - | 1 -Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_xc.F:207:44: - - 207 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, - | 1 -Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_xc.F:361:33: - - 361 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 -...... - 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:116:36: - - 116 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:125:36: - - 125 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -fock_xc.F:362:12: - - 362 | & g_xc,blo,bhi) - | 1 -...... - 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:175:39: - - 175 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:185:36: - - 185 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -fock_xc.F:368:33: - - 368 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 -...... - 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:369:12: - - 369 | & g_xc,blo,bhi) - | 1 -...... - 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:194:36: - - 194 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:718:20: - - 90 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) - | 2 -...... - 718 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -localize.F:863:20: - - 90 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) - | 2 -...... - 863 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -fock_j_fit.F:17:45: - - 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) - | 1 -Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -Compiling rohf_jkfac.F... -fock_xc_dm3d.F:121:54: - - 106 | & calc_type)) then - | 2 -...... - 121 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling uhf_jkfac.F... -fock_xc_dm3d.F:297:72: - - 297 | do i=1,dims(1) - | ^ -Warning: 'dims' may be used uninitialized [-Wmaybe-uninitialized] -Compiling rohf_hessv3.F... -Compiling fock_2e_cam.F... -Compiling ga_get2eri.F... -fock_xc_dm3d.F:64:15: - - 64 | integer dims(3),chunk(3) - | ^~~~~~~ -note: 'dims' declared here -fock_xc_dm3d.F:292:72: - - 292 | g_dens(1)=g_dens_save(1) - | ^ -Warning: 'g_dens_save[0]' may be used uninitialized [-Wmaybe-uninitialized] -fock_xc_dm3d.F:75:25: - - 75 | integer g_dens_3d,g_dens_save(2) - | ^~~~~~~~~~~~~~ -note: 'g_dens_save[0]' was declared here -uhf.F:2011:31: - - 429 | call movecs_fix_phase(g_movecs) - | 2 -...... - 2011 | call movecs_fix_phase(g_u) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1697:11: - - 361 | if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf)) - | 2 -...... - 1697 | $ max_precond_sub)) max_precond_sub = 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -uhf.F:813:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 813 | call ga_print(g_a_dens) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:814:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 814 | call ga_print(g_b_dens) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1005:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1005 | call ga_print(g_a_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1006:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1006 | call ga_print(g_a_exch) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1218:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1218 | call ga_print(g_a_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1219:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1219 | call ga_print(g_b_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1230:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1230 | call ga_print(cuhf_g_falpha) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1231:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1231 | call ga_print(cuhf_g_fbeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1592:32: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1592 | if (odebug) call ga_print(g_grad) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling scf_frozemb.F... -Compiling print_integrals.F... -Compiling rohf_hessv2_ext.F... -fock_2e_cam.F:118:49: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:118:55: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:134:51: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:134:57: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:140:50: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:140:56: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_hessv3.F:862:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:863:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:882:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 882 | & g_tmp2,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:883:56: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:888:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 888 | & g_tmp3,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:890:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 890 | & g_dpv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:69:17: - - 69 | $ pflg, g_movecs, oskel, noskew, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -Compiling rohf_hessv3_ext.F... -Compiling uhf_hessv2_ext.F... -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' -rohf_hessv2_ext.F:102:72: - - 102 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -rohf_hessv2_ext.F:53:15: - - 53 | integer dims(3),chunk(3), - | ^~~~~~~ -note: 'dims' declared here -scf_dump_evp_input.F:74:72: - - 74 | & action="write",status="replace") - | ^ -Warning: 'funit' may be used uninitialized [-Wmaybe-uninitialized] -scf_dump_evp_input.F:18:18: - - 18 | integer :: funit - | ^~~~~ -note: 'funit' declared here -rohf_hessv3_ext.F:88:11: - - 88 | & g_movecs, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:429:11: - - 429 | & g_movecs, ! in : MO coefficients - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -uhf_hessv2_ext.F:3800:72: - - 3800 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:3759:15: - - 3759 | & dims(3),chunk(3) - | ^~~~~~~ -note: 'dims' declared here -uhf_hessv2_ext.F:2458:72: - - 2458 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:2418:15: - - 2418 | & dims(3),chunk(3) - | ^~~~~~~ -note: 'dims' declared here -uhf_hessv2_ext.F:343:72: - - 343 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:303:15: - - 303 | & dims(3),chunk(3) - | ^~~~~~~ -note: 'dims' declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' -Compiling fock_2e_task.F... -Compiling fock_2e_slab.F... -Compiling fock_2e_lab.F... -Compiling fock_labscal.F... -Compiling fock_2e_c.F... -Compiling fock_densc.F... -Compiling fock_scale.F... -Compiling schwarz_atom.F... -Compiling comp4_ext.F... -Compiling schwarz_sh.F... -Compiling int2e_file.F... -Compiling ao_replicated.F... -fock_2e_lab.F:1609:46: - - 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, - | 1 -Warning: Rank mismatch in argument 'jfac' at (1) (scalar and rank-1) -fock_2e_lab.F:1609:52: - - 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, - | 1 -Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) -fock_2e_lab.F:2039:50: - - 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, - | 1 -Warning: Rank mismatch in argument 'jfac' at (1) (scalar and rank-1) -fock_2e_lab.F:2039:56: - - 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, - | 1 -Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) -ao_replicated.F:988:72: - - 988 | do i = ilo, ihi - | ^ -Warning: 'ilo' may be used uninitialized [-Wmaybe-uninitialized] -ao_replicated.F:916:15: - - 916 | integer ilo, ihi, inprim, ingen, itype - | ^~~ -note: 'ilo' declared here -ao_replicated.F:988:72: - - 988 | do i = ilo, ihi - | ^ -Warning: 'ihi' may be used uninitialized [-Wmaybe-uninitialized] -ao_replicated.F:916:20: - - 916 | integer ilo, ihi, inprim, ingen, itype - | ^~~ -note: 'ihi' declared here -Compiling xlm_poles.F... -Compiling cheby.F... -Compiling fastj.F... -Compiling anlfit.F... -Compiling cart_trans.F... -Compiling gauleg.f... -Compiling solver.F... -Compiling vsint.F... -Compiling pot_shell.F... -Compiling fastj_direct.F... -Compiling fastj_range.f... -solver.F:1030:15: - - 1029 | do j = 0,lmax - | 2 - 1030 | yp(j,i) = yy - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1031:15: - - 1029 | do j = 0,lmax - | 2 - 1030 | yp(j,i) = yy - 1031 | zp(j,i) = zz - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1055:34: - - 1054 | do j = 0, lmax - | 2 - 1055 | yf(j) = yf(j) + yp(j,l)*f(l,m) - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1060:46: - - 1058 | do k = 0,lmax - | 2 - 1059 | do j = 0,lmax - 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -vsint.F:999:72: - - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here -Compiling newfmm.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' -Compiling potential.F... -Compiling sint.F... -fastj.F:170:11: - - 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) - | 2 -...... - 170 | $ oversample)) oversample = 1.8d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -fastj.F:1994:36: - - 650 | $ radial*double_factorial(n+l+1)/ - | 2 -...... - 1994 | $ 2d0*log(double_factorial(n))+ - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sint.F:146:72: - - 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -sint.F:25:72: - - 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -anlfit.F:615:72: - - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:39: - - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^~~~ -note: 'ptwo' was declared here -newfmm.F:1152:26: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -newfmm.F:1152:30: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -anlfit.F:615:72: - - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:39: - - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^~~~ -note: 'ptwo' was declared here -fastj.F:1639:72: - - 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid - | ^ -Warning: 'potgrid' may be used uninitialized [-Wmaybe-uninitialized] -fastj.F:1256:41: - - 1256 | double precision x, y, z, potfmm, potgrid, fact - | ^~~~~~~ -note: 'potgrid' was declared here -pot_shell.F:203:72: - - 203 | time_init = time_init + util_cpusec()-start - | ^ -Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] -pot_shell.F:88:48: - - 88 | double precision qm2, qm1, q0, qp1, qp2, start - | ^~~~~ -note: 'start' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:36: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'xo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'yo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:40: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'yo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:44: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'zo' was declared here -fastj.F:541:41: - - 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit - | ^ -Warning: 'nx' is used uninitialized [-Wuninitialized] -fastj.F:503:18: - - 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr - | ^~ -note: 'nx' declared here -fastj.F:541:41: - - 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit - | ^ -Warning: 'ny' is used uninitialized [-Wuninitialized] -fastj.F:503:22: - - 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr - | ^~ -note: 'ny' declared here -fastj.F:541:41: - - 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit - | ^ -Warning: 'nz' may be used uninitialized [-Wmaybe-uninitialized] -fastj.F:503:26: - - 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr - | ^~ -note: 'nz' declared here -fastj.F:736:72: - - 736 | $ x-a, y-b, z-c, q, lmax) - | ^ -Warning: 'x' may be used uninitialized [-Wmaybe-uninitialized] -fastj.F:507:36: - - 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, - | ^ -note: 'x' was declared here -fastj.F:736:72: - - 736 | $ x-a, y-b, z-c, q, lmax) - | ^ -Warning: 'y' may be used uninitialized [-Wmaybe-uninitialized] -fastj.F:507:39: - - 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, - | ^ -note: 'y' was declared here -fastj.F:736:72: - - 736 | $ x-a, y-b, z-c, q, lmax) - | ^ -Warning: 'z' may be used uninitialized [-Wmaybe-uninitialized] -fastj.F:507:42: - - 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, - | ^ -note: 'z' was declared here -solver.F:99:72: - - 99 | $ write(6,15) etime(tt) - start - | ^ -Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] -solver.F:34:28: - - 34 | real*4 etime, tt(2), start - | ^~~~~ -note: 'start' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libddscf.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libddscf.a xlm_poles.o cheby.o fastj.o anlfit.o cart_trans.o gauleg.o solver.o vsint.o pot_shell.o fastj_direct.o fastj_range.o newfmm.o potential.o sint.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libddscf.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libddscf.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libddscf.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libddscf.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libddscf.a comp4_bins.o rhf_dens_mo.o comp4_insert.o scf_sym_adap.o rhf_fock_2e.o scf_lindep.o ga_atom_blk.o scf.o scf_input.o schwarz_init.o vectors_inp.o int_1e_ga.o schwarz_pr.o ga_orth_mos.o schwarz_tidy.o int2e_balance.o vectors.o scf_sym_scr.o ga_cont_blk.o mull_pop.o matrix_exp.o scf_pstat.o schwarz_max.o movecs_proj.o movecs_rotate.o movecs_molden.o ao_fock_2e.o movecs_lock.o fock_2e.o fock_2e_et.o fock_2e_a.o print_aoints.o fock_2e_b.o fock_upd_blk.o fock_2e_cdf.o fock_get_blk.o scf_vec_guess.o rohf.o rohf_nr_sol.o rohf_wrap.o rohf_canon.o rohf_k2cf.o rohf_precon.o rohf_shift.o rohf_step.o rohf_rotate.o scf_get_info.o rohf_hscale.o fock_2e_file.o rohf_hxx.o rohf_fock.o rohf_fock2g.o scf_movecs.o rohf_h1e.o rohf_h2e.o rohf_hessv2.o rohf_dens.o movecs_phase.o riscf_fock.o riscf_init.o riscf_list.o riscf_tidy.o riscf_trans.o do_riscf.o riscf_dovecs.o rohf_scat.o uhf.o uhf_hessv.o fock_2e_rep.o uhf_hessv2.o print_integ_list.o print_1eints.o riscf_square.o riscf_io.o movecs_pr_anal.o rohf_lagr.o rohf_diis.o rhf_fock.o multipole.o ga_mat_to_vec.o movecs_frag.o localize.o int_dip_ga.o fock_xc.o fock_xc_dm3d.o fock_j_fit.o rohf_jkfac.o uhf_jkfac.o rohf_hessv3.o fock_2e_cam.o ga_get2eri.o scf_frozemb.o print_integrals.o rohf_hessv2_ext.o rohf_hessv3_ext.o uhf_hessv2_ext.o uhf_precond_ext.o scf_dump_evp_input.o cosmo_fock.o fock_2e_task.o fock_2e_slab.o fock_2e_lab.o fock_labscal.o fock_2e_c.o fock_scale.o fock_densc.o schwarz_atom.o comp4_ext.o schwarz_sh.o int2e_file.o ao_replicated.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libddscf.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libddscf.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' -Making libraries in gradients -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients' -Compiling gradients.F... -Compiling grad_force.F... -Compiling grad1.F... -Compiling scf_gradient.F... -Compiling grad_dens.F... -Compiling grad_inp.F... -Compiling ga_reorder.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients' -grad_inp.F:45:62: - - 40 | $ checkpoint)) - | 2 -...... - 45 | 200 if (.not. rtdb_put(rtdb,'gradients:restart', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -grad_force.F:240:59: - - 230 | if (.not. rtdb_get(rtdb,'slv:cosmo',mt_log,1,ocosmo)) then - | 2 -...... - 240 | have_symrot=rtdb_get(rtdb, 'geom:symrot', MT_DBL, 9, rot) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling grad_getdens.F... -Compiling grad2.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libgradients.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libgradients.a gradients.o grad_force.o grad1.o scf_gradient.o grad_dens.o grad_inp.o ga_reorder.o grad2.o grad_getdens.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libgradients.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libgradients.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libgradients.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients' -Making libraries in moints -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints' -Compiling atwtest.F... -Compiling mointdriver.F... -Compiling moints_1e.F... -Compiling moints_dbg.F... -Compiling moints_gsh1.F... -Compiling direct_mp2.F... -Compiling moints_mem.F... -Compiling moints_mp2.F... -Compiling moints_stats.F... -Compiling moints_full.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints' -moints_mp2.F:167:54: - - 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 2 -...... - 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -moints_stats.F:54:39: - - 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') - | 2 -...... - 54 | call ga_dgop(msg_moints_stats_2,mi_maxsynch,1,'max') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -moints_stats.F:55:39: - - 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') - | 2 -...... - 55 | call ga_dgop(msg_moints_stats_3,mi_minsynch,1,'min') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -moints_stats.F:56:39: - - 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') - | 2 -...... - 56 | call ga_dgop(msg_moints_stats_4,mi_maxtask,1,'max') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -moints_stats.F:57:39: - - 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') - | 2 -...... - 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mointdriver.F:96:28: - - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 -...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -direct_mp2.F:118:58: - - 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -moints_full.F:886:42: - - 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) - | 2 -...... - 886 | call ga_get(g_tmp, 1, nbf, i, i, work, nbf) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -moints_full.F:887:52: - - 710 | call ga_put(g_mofock, 1, hi, i, i, buf, 1) - | 2 -...... - 887 | call ga_put(g_vecs,1, nbf, map(i), map(i), work, nbf) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -moints_full.F:192:11: - - 103 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) - | 2 -...... - 192 | $ occ_frozen)) occ_frozen = 0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -moints_full.F:374:72: - - 374 | $ nsym, sym_lo, sym_hi) - | 1 -Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) -Compiling moints_aodisk.F... -Compiling moints_cutil.c... -Compiling moints_2x.F... -Compiling moints_6x.F... -Compiling moints_semi.F... -Compiling moints_aux2.F... -moints_aodisk.F:1719:22: - - 1719 | if (.not.(sprs_verify(llen,klen,itmp(1), - | 1 -Warning: Type mismatch in argument 'ir' at (1); passed INTEGER(8) to INTEGER(2) -moints_aodisk.F:922:23: - - 922 | call icopy( 1, recptr, 1, iorec(1), 1) - | 1 -...... - 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -moints_aodisk.F:922:34: - - 922 | call icopy( 1, recptr, 1, iorec(1), 1) - | 1 -...... - 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -moints_aodisk.F:996:72: - - 996 | $ iorec(irrp), iorec(drp), nnz1 ) - | 1 -Warning: Type mismatch in argument 'colp' at (1); passed REAL(8) to INTEGER(8) -moints_aodisk.F:996:72: - - 996 | $ iorec(irrp), iorec(drp), nnz1 ) - | 1 -Warning: Type mismatch in argument 'ir' at (1); passed REAL(8) to INTEGER(2) -moints_aodisk.F:1165:38: - - 1165 | call icopy( 1, iorec(1), 1, nexthdrp, 1 ) - | 1 -...... - 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -moints_aodisk.F:1172:41: - - 1172 | 101 call icopy( 1, iorec(nexthdrp), 1, magic, 1) - | 1 -...... - 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -moints_aodisk.F:1285:72: - - 1285 | $ ssbb(lblo,kblo,j,i) ) - | 1 -Warning: Type mismatch in argument 'ir' at (1); passed INTEGER(8) to INTEGER(2) -moints_aodisk.F:1606:29: - - 1606 | call icopy(1, r(1), 1, hdrp, 1) - | 1 -...... - 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -moints_aodisk.F:1614:72: - - 1614 | call moints_aodisk_ijprint( ilen, jlen, r(ijp) ) - | 1 -Warning: Type mismatch in argument 'ijmap' at (1); passed REAL(8) to INTEGER(2) -moints_aodisk.F:1566:35: - - 1566 | call icopy(1, iorec(1), 1, hdrp, 1 ) - | 1 -...... - 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -moints_aodisk.F:1652:29: - - 1652 | call icopy(1, r(1), 1, hdrp, 1) - | 1 -...... - 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -moints_aodisk.F:1660:18: - - 1660 | if (.not.(ao_ijverify( ilen, jlen, klen, llen, - | 1 -Warning: Type mismatch in argument 'ijmap' at (1); passed INTEGER(8) to INTEGER(2) -moints_semi.F:1255:33: - - 1184 | if (eaf_read(munit, faddr, t, rlen).ne.0) - | 2 -...... - 1255 | if (eaf_read(munit, ioptr, v, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -moints_semi.F:307:34: - - 307 | if (eaf_write(kunit, 0.d0, vtmp, - | 1 -...... - 959 | ierr=eaf_write(munit, faddr, dbl_mb(k_local+ooffset), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -moints_semi.F:321:60: - - 163 | if (rtdb_get(rtdb, 'mp2:mxrlen', mt_int, 1, mxrlen_in)) - | 2 -...... - 321 | if (.not. rtdb_get(rtdb, 'mp2:copyback', mt_log, 1, mp2cpybck)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -moints_semi.F:1116:42: - - 849 | call ga_put( g_buf, ijolo, ijohi, 1, nvir, h2, nij ) - | 2 -...... - 1116 | call ga_put(g_epair,1,1,oj,oj,xx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmoints.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmoints.a atwtest.o direct_mp2.o mointdriver.o moints_1e.o moints_dbg.o moints_gsh1.o moints_mem.o moints_mp2.o moints_stats.o moints_full.o moints_cutil.o moints_aodisk.o moints_2x.o moints_6x.o moints_semi.o moints_aux2.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmoints.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmoints.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmoints.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints' -Making libraries in nwdft -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft' -Compiling nwdft.F... -Making all in include -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/include' -nwdft.F:224:57: - - 171 | if (rtdb_get(rtdb,'dyall_mod_dir',mt_log,1,dyall_mod_dir)) then - | 2 -...... - 224 | if(.not.rtdb_get(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/include' -Making all in input_dft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/input_dft' -Compiling dft_inpana.F... -Compiling dft_rdinput.F... -Compiling dft_input.F... -Compiling grid_inp.F... -Compiling tol_inp.F... -Compiling xc_inp.F... -Compiling conv_inp.F... -Compiling occup_input.F... -Compiling cdft_inp.F... -tol_inp.F:70:57: - - 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) - | 2 -...... - 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cdft_inp.F:71:54: - - 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cdft_inp.F:89:53: - - 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) - | 2 -...... - 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -conv_inp.F:191:55: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 191 | if (.not. rtdb_put(rtdb, 'dft:ncydp', mt_int, 1, ncydp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -conv_inp.F:391:61: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 391 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -conv_inp.F:407:61: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_inp.F:144:60: - - 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) - | 2 -...... - 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -occup_input.F:196:52: - - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 - 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) - 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -occup_input.F:199:23: - - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 -...... - 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_input.F:184:53: - - 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) - | 2 -...... - 184 | if (.not. rtdb_put(rtdb, 'dft:direct',mt_log,1,direct)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_input.F:350:59: - - 113 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 2 -...... - 350 | if (.not. rtdb_get(rtdb, 'dft:gonwxc', mt_log, 1, gonwxc)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_input.F:485:7: - - 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) - | 2 -...... - 485 | & nmo_fon)) call errquit('dft_input: rtdb_put failed', 2300, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_input.F:488:7: - - 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) - | 2 -...... - 488 | & ncore_fon)) call errquit('dft_input: rtdb_put failed', 2300, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_input.F:621:24: - - 418 | 2200 if (.not. inp_f(smear_sigma)) then - | 2 -...... - 621 | if (.not. inp_f(alpha)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dft_input.F:926:52: - - 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) - | 2 -...... - 926 | if (.not.rtdb_put(rtdb,'dft:owstart',mt_int,2,owstart)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_input.F:928:50: - - 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) - | 2 -...... - 928 | if (.not.rtdb_put(rtdb,'dft:owend',mt_int,2,owend)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_rdinput.F:99:52: - - 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 99 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, rcharge))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_rdinput.F:209:23: - - 110 | & mt_log, 1, nodamping)) - | 2 -...... - 209 | & mt_int, 1, iterations)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -xc_inp.F:4106:55: - - 3902 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) - | 2 -...... - 4106 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_inpana.F:1093:28: - - 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 2 -...... - 1093 | & mt_dbl, numfunc, cfac(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_inpana.F:1114:55: - - 1072 | if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then - | 2 -...... - 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/input_dft' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a dft_inpana.o dft_rdinput.o dft_input.o tol_inp.o grid_inp.o xc_inp.o conv_inp.o cdft_inp.o occup_input.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/input_dft' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/input_dft' -Making all in scf_dft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' -Compiling dft_swapab.F... -Compiling dft_main0d.F... -Compiling dft_scf.F... -Compiling dft_fockbld.F... -Compiling print_irrep_occp.F... -Compiling dft_pstat.F... -Compiling dft_scfutil.F... -Compiling dft_symbr.F... -Compiling fukui.F... -Compiling dft_diagn.F... -Compiling dft_dump_info.F... -Compiling dft_canorg.F... -Compiling dft_fant.F... -dft_fockbld.F:125:42: - - 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 125 | $ rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dft_fockbld.F:392:39: - - 293 | if (.not.ga_duplicate(g_focks(1),g_cosmo,'cosmo')) - | 2 -...... - 392 | if(.not.ga_duplicate(g_vxc(1), g_vdim, 'dim:1')) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_fockbld.F:394:21: - - 195 | call ga_zero(g_fock) - | 2 -...... - 394 | call ga_zero(g_vdim) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_fockbld.F:397:34: - - 212 | Ecore = ga_ddot(g_dens(1), g_fock) - | 2 -...... - 397 | Edim = ga_ddot(g_dens(1), g_vdim) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_fockbld.F:646:27: - - 323 | call ga_dadd(1d0, g_dens(1), -1d0, g_dens(2), g_dens(1)) - | 2 -...... - 646 | call ga_dadd(1.d0, g_vdim, 1.d0, g_focks(1), g_focks(1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_fockbld.F:650:29: - - 300 | if (.not.ga_destroy(g_cosmo)) - | 2 -...... - 650 | if (.not. ga_destroy(g_vdim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_printinfo.F... -dft_main0d.F:118:59: - - 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) - | 2 -...... - 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_main0d.F:193:51: - - 131 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then - | 2 -...... - 193 | if(.not.rtdb_get(rtdb,'zora:cutoff',mt_dbl,1,zoracutoff)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_fock_efield.F... -dft_fockbld.F:207:72: - - 207 | & time2_ke-time1_ke - | ^ -Warning: 'time1_ke' may be used uninitialized [-Wmaybe-uninitialized] -dft_fockbld.F:81:24: - - 81 | double precision time1_ke,time2_ke - | ^~~~~~~~ -note: 'time1_ke' was declared here -dft_fockbld.F:207:72: - - 207 | & time2_ke-time1_ke - | ^ -Warning: 'time2_ke' may be used uninitialized [-Wmaybe-uninitialized] -dft_fockbld.F:81:33: - - 81 | double precision time1_ke,time2_ke - | ^~~~~~~~ -note: 'time2_ke' was declared here -dft_fockbld.F:282:72: - - 282 | & time2_pot-time1_pot - | ^ -Warning: 'time1_pot' may be used uninitialized [-Wmaybe-uninitialized] -dft_fockbld.F:82:24: - - 82 | double precision time1_pot,time2_pot - | ^~~~~~~~~ -note: 'time1_pot' was declared here -dft_fockbld.F:282:72: - - 282 | & time2_pot-time1_pot - | ^ -Warning: 'time2_pot' may be used uninitialized [-Wmaybe-uninitialized] -dft_fockbld.F:82:34: - - 82 | double precision time1_pot,time2_pot - | ^~~~~~~~~ -note: 'time2_pot' was declared here -Compiling dft_frac_mo.F... -dft_scfutil.F:109:72: - - 109 | & 1, 1, nbf_ao, 1, 1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -dft_scfutil.F:153:58: - - 151 | & frac_occ )) frac_occ=.false. - | 2 - 152 | c - 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dft_nwmolden.F... -dft_canorg.F:221:53: - - 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. - | 2 -...... - 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dft_scf.F:278:43: - - 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 278 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_scf.F:406:7: - - 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 406 | & nmo_fon)) call errquit('dft_scf: rtdb_get failed', 2300, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf.F:409:7: - - 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 409 | & ncore_fon)) call errquit('dft_scf: rtdb_get failed', 2300, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf.F:460:53: - - 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 460 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, noc)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf.F:743:61: - - 364 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 743 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf.F:1102:62: - - 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 1102 | $ rtdb_get(rtdb,'dft:iatms1', mt_int, nconstr,iatms1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf.F:1103:62: - - 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 1103 | $ .and. rtdb_get(rtdb,'dft:iatms2', mt_int, nconstr,iatms2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf.F:1104:62: - - 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 1104 | $ .and. rtdb_get(rtdb,'dft:fatms1', mt_int, nconstr,fatms1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf.F:1105:62: - - 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 1105 | $ .and. rtdb_get(rtdb,'dft:fatms2', mt_int, nconstr,fatms2) )) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf.F:1109:61: - - 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 1109 | if (.not. rtdb_get(rtdb,'dft:dtype', mt_int, nconstr,dtype)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf.F:1754:32: - - 1752 | call ecce_print1 ('iteration counter', mt_int, iter, 1) - | 2 - 1753 | call ecce_print1 ('iterative total energy difference', - 1754 | & mt_dbl, delta, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf.F:2447:53: - - 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 2447 | if (.not. rtdb_get(rtdb,'dft:owstart',mt_int,2,owstart)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf.F:2449:51: - - 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 2449 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dft_spinflip.F... -dft_nwmolden.F:98:30: - - 57 | call ga_brdcst(2020, io_res, inntsize, 0) - | 2 -...... - 98 | call ga_brdcst(1984, eval, ispin, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_frac_mo.F:59:9: - - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_quickguess.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' -dft_diagn.F:170:72: - - 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 - | ^ -Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] -dft_diagn.F:53:24: - - 53 | double precision time1,time2 - | ^~~~~ -note: 'time1' was declared here -dft_canorg.F:468:72: - - 468 | dft_nonzvecs=max(noc,dft_nonzvecs) - | ^ -Warning: '__result_dft_nonzvecs' may be used uninitialized [-Wmaybe-uninitialized] -dft_canorg.F:412:35: - - 412 | integer function dft_nonzvecs(g_vecs,nbf,noc) - | ^ -note: '__result_dft_nonzvecs' was declared here -dft_scf.F:1576:13: - - 1576 | if(lvan) then - | ^ -Warning: 'lvan' may be used uninitialized [-Wmaybe-uninitialized] -dft_scf.F:56:15: - - 56 | logical lvan, do_ddl, lbrak, check - | ^~~~ -note: 'lvan' was declared here -dft_scf.F:1290:72: - - 1290 | & time2-time1 - | ^ -Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] -dft_scf.F:206:24: - - 206 | double precision time1,time2 - | ^~~~~ -note: 'time1' was declared here -dft_scf.F:1290:72: - - 1290 | & time2-time1 - | ^ -Warning: 'time2' may be used uninitialized [-Wmaybe-uninitialized] -dft_scf.F:206:30: - - 206 | double precision time1,time2 - | ^~~~~ -note: 'time2' was declared here -Compiling dft_dencvg.F... -Compiling dft_densm.F... -Compiling dft_invdiag.F... -Compiling dft_mxovl.F... -Compiling dft_mxspin_ovlp.F... -Compiling dft_s2_value.F... -Compiling dft_scfcvg.F... -Compiling diis_bsolve.F... -Compiling diis_bld12.F... -Compiling diis_driver.F... -Compiling diis_core.F... -Compiling diis_hamwgt.F... -Compiling dft_fdist_init.F... -Compiling cdft_util.F... -dft_densm.F:103:59: - - 103 | status=rtdb_get(rtdb,'focc:occup_switch', mt_int,1,switch_focc) - | 1 -...... - 512 | if (.not. rtdb_get(rtdb, 'dft:debugfon', mt_log, 1, debug)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dft_densm.F:146:31: - - 146 | if (.not. ga_duplicate(g_dens, g_tmp, 'ga_temp')) - | 1 -...... - 453 | if (.not. ga_duplicate(g_dens, g_tmp, 'ga_temp')) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cdft_util.F:971:11: - - 432 | if (.not. rtdb_get(rtdb, 'dft:nconstr', mt_int, 1, nconstr)) - | 2 -...... - 971 | $ multipliers(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a dft_swapab.o dft_main0d.o dft_scf.o print_irrep_occp.o dft_fockbld.o dft_scfutil.o dft_symbr.o dft_pstat.o fukui.o dft_canorg.o dft_diagn.o dft_dump_info.o dft_fant.o dft_printinfo.o dft_fock_efield.o dft_frac_mo.o dft_nwmolden.o dft_spinflip.o dft_quickguess.o dft_dencvg.o dft_densm.o dft_invdiag.o dft_mxovl.o dft_mxspin_ovlp.o dft_s2_value.o dft_scfcvg.o diis_bld12.o diis_bsolve.o diis_core.o diis_driver.o diis_hamwgt.o dft_fdist_init.o cdft_util.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' -Making all in scf_dft_cg -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft_cg' -Compiling dft_cscf.F... -Compiling dft_cg_answer.F... -Compiling dft_cg_info.F... -Compiling dft_cg_guess.F... -Compiling dft_cg_solve.F... -Compiling dft_get_conv_info.F... -Compiling dft_roks_energy.F... -Compiling dft_roks_fock.F... -Compiling dft_roks_nr_solve.F... -Compiling dft_roks_hessv_2e.F... -dft_cg_answer.F:39:56: - - 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) - | 2 -...... - 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_roks_hessv.F... -Compiling dft_roks_hessv_xx.F... -Compiling dft_roks_search_precond.F... -dft_roks_energy.F:108:45: - - 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_roks_hessv_2e.F:298:57: - - 282 | & calc_type)) then - | 2 -...... - 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_roks_step_energy.F... -Compiling dft_uks_energy.F... -dft_cg_solve.F:120:11: - - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 -...... - 120 | & ssmear))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_uks_hessv_2e.F... -dft_cg_info.F:54:11: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 54 | $ nr_gswitch)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_roks_fock.F:385:25: - - 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 385 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_roks_fock.F:385:46: - - 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 385 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_roks_fock.F:408:25: - - 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 408 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_cg_info.F:60:56: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_roks_fock.F:408:46: - - 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 408 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_cg_info.F:72:55: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_roks_fock.F:451:58: - - 259 | if (.not. rtdb_put(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) - | 2 -...... - 451 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling dft_uks_hessv.F... -Compiling dft_uks_nr_solve.F... -Compiling dft_uks_search_precond.F... -dft_roks_nr_solve.F:292:72: - - 292 | & time2_rot-time1_rot - | ^ -Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:24: - - 58 | double precision time1_rot, time2_rot - | ^~~~~~~~~ -note: 'time1_rot' was declared here -dft_roks_nr_solve.F:292:72: - - 292 | & time2_rot-time1_rot - | ^ -Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:35: - - 58 | double precision time1_rot, time2_rot - | ^~~~~~~~~ -note: 'time2_rot' was declared here -dft_roks_hessv_2e.F:265:72: - - 265 | & time2_2e-time1_2e - | ^ -Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:24: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_2e' was declared here -dft_roks_hessv_2e.F:265:72: - - 265 | & time2_2e-time1_2e - | ^ -Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:34: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_2e' was declared here -dft_roks_hessv_2e.F:371:72: - - 371 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:44: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_xc' was declared here -dft_roks_hessv_2e.F:371:72: - - 371 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:54: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_xc' was declared here -dft_roks_fock.F:436:72: - - 436 | & time2_2e-time1_2e - | ^ -Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:24: - - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_2e' was declared here -dft_roks_fock.F:436:72: - - 436 | & time2_2e-time1_2e - | ^ -Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:34: - - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_2e' was declared here -dft_roks_fock.F:473:72: - - 473 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:44: - - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_xc' was declared here -dft_roks_fock.F:473:72: - - 473 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:54: - - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_xc' was declared here -Compiling dft_uks_step_energy.F... -dft_uks_energy.F:331:49: - - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 -...... - 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:24: - - 46 | double precision time1_rot, time2_rot - | ^~~~~~~~~ -note: 'time1_rot' was declared here -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:35: - - 46 | double precision time1_rot, time2_rot - | ^~~~~~~~~ -note: 'time2_rot' was declared here -dft_uks_hessv_2e.F:204:72: - - 204 | & time2_2e-time1_2e - | ^ -Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:24: - - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_2e' was declared here -dft_uks_hessv_2e.F:204:72: - - 204 | & time2_2e-time1_2e - | ^ -Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:34: - - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_2e' was declared here -dft_uks_hessv_2e.F:265:72: - - 265 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:44: - - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_xc' was declared here -dft_uks_hessv_2e.F:265:72: - - 265 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:54: - - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_xc' was declared here -dft_uks_energy.F:251:72: - - 251 | & time2_2e-time1_2e - | ^ -Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:24: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_2e' was declared here -dft_uks_energy.F:251:72: - - 251 | & time2_2e-time1_2e - | ^ -Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:34: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_2e' was declared here -dft_uks_energy.F:272:72: - - 272 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:44: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_xc' was declared here -dft_uks_energy.F:272:72: - - 272 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:54: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_xc' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft_cg' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft_cg' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft_cg' -Making all in so_dft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/so_dft' -Compiling dft_scf_so.F... -Compiling dft_mxovlso.F... -Compiling grad_force_so.F... -Compiling dft_densmso.F... -Compiling dft_gradients_so.F... -Compiling vectors_so.F... -Compiling grad1_so.F... -Compiling grad_dens_so.F... -Compiling diis_driver_so.F... -Compiling diis_bsolve_so.F... -Compiling diis_bld12_so.F... -Compiling diis_core_so.F... -Compiling diis_hamwgt_so.F... -dft_gradients_so.F:486:34: - - 484 | call intdd_init(rtdb,2,nmo) - | 2 - 485 | else - 486 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients_so.F:526:33: - - 524 | call intd_init(rtdb,2,nmo) - | 2 - 525 | else - 526 | call intd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling diis_refvec_so.F... -grad_force_so.F:269:63: - - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling movecs_anal_so.F... -Compiling getv_coul.F... -diis_refvec_so.F:29:43: - - 21 | call ga_get(g_err(2),1,1,1,1,diag,1) - | 2 -...... - 29 | call ga_get(g_err(1),1,i-1,i,i,colre,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -diis_refvec_so.F:30:43: - - 21 | call ga_get(g_err(2),1,1,1,1,diag,1) - | 2 -...... - 30 | call ga_get(g_err(1),i,i,1,i-1,rowre,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -diis_refvec_so.F:31:41: - - 21 | call ga_get(g_err(2),1,1,1,1,diag,1) - | 2 -...... - 31 | call ga_get(g_err(2),1,i,i,i,colim,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -diis_refvec_so.F:32:43: - - 21 | call ga_get(g_err(2),1,1,1,1,diag,1) - | 2 -...... - 32 | call ga_get(g_err(2),i,i,1,i-1,rowim,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -diis_refvec_so.F:42:41: - - 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) - | 2 -...... - 42 | call ga_put(g_err(1),1,i,i,i,colre,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -diis_refvec_so.F:43:43: - - 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) - | 2 -...... - 43 | call ga_put(g_err(1),i,i,1,i-1,rowre,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -diis_refvec_so.F:44:41: - - 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) - | 2 -...... - 44 | call ga_put(g_err(2),1,i,i,i,colim,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -diis_refvec_so.F:45:43: - - 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) - | 2 -...... - 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_exch0.F... -dft_scf_so.F:311:37: - - 305 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 311 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_scf_so.F:708:60: - - 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 708 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf_so.F:1289:48: - - 1254 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) - | 2 -...... - 1289 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf_so.F:1886:32: - - 1884 | call ecce_print1 ('iteration counter', mt_int, iter, 1) - | 2 - 1885 | call ecce_print1 ('iterative total energy difference', - 1886 | & mt_dbl, -etold+etnew, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf_so.F:2316:53: - - 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 2316 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf_so.F:2341:53: - - 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 2341 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_exchX.F... -Compiling getv_exchY.F... -Compiling getv_dftxc.F... -Compiling getv_exchZ.F... -Compiling sym_mo_adapt_so.F... -Compiling sym_char_tab_so.F... -movecs_anal_so.F:464:49: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -movecs_anal_so.F:464:56: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling scf_sym_adap_so.F... -Compiling sym_mo_ap_op_so.F... -sym_mo_adapt_so.F:436:30: - - 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') - | 2 - 436 | call ga_igop(msg_sym_2, irs, nvec, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_op_clsfy_so.F... -Compiling ga_orth_mos_so.F... -Compiling ga_orthog_so.F... -Compiling sym_op_cname_so.F... -Compiling grad_dens_so2.F... -sym_mo_adapt_so.F:343:18: - - 343 | if(i1 .eq. pair)i1 = i2 - | ^ -Warning: 'pair' may be used uninitialized [-Wmaybe-uninitialized] -sym_mo_adapt_so.F:43:50: - - 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair - | ^~~~ -note: 'pair' was declared here -sym_mo_adapt_so.F:349:72: - - 349 | irs(i) = i1 - | ^ -Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] -sym_mo_adapt_so.F:43:46: - - 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair - | ^~ -note: 'i2' was declared here -Compiling dft_scf_utils_so.F... -Compiling dft_frac_mo_so.F... -Compiling xc_exso.F... -vectors_so.F:164:43: - - 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) - | 1 -...... - 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vectors_so.F:264:48: - - 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) - | 1 -...... - 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_frac_mo_so.F:59:9: - - 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling getv_coul_cd.F... -dft_scf_so.F:1760:72: - - 1760 | ihigh = nfilled + nmo_fon + nmo_fon2 - | ^ -Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] -dft_scf_so.F:60:15: - - 60 | integer nfilled, ilow, ihigh - | ^~~~~~~ -note: 'nfilled' was declared here -vectors_so.F:676:72: - - 676 | end - | ^ -Warning: '__result_movecs_converged_so' may be used uninitialized [-Wmaybe-uninitialized] -vectors_so.F:575:42: - - 575 | logical function movecs_converged_so - | ^ -note: '__result_movecs_converged_so' was declared here -vectors_so.F:917:72: - - 917 | end - | ^ -Warning: '__result_spinor_guess' may be used uninitialized [-Wmaybe-uninitialized] -vectors_so.F:859:35: - - 859 | logical function spinor_guess(filename) - | ^ -note: '__result_spinor_guess' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/so_dft' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a dft_scf_so.o dft_densmso.o dft_mxovlso.o grad_force_so.o dft_gradients_so.o vectors_so.o grad_dens_so.o grad1_so.o diis_driver_so.o diis_bsolve_so.o diis_bld12_so.o diis_core_so.o diis_hamwgt_so.o diis_refvec_so.o movecs_anal_so.o getv_coul.o getv_exch0.o getv_exchX.o getv_exchY.o getv_exchZ.o getv_dftxc.o sym_mo_adapt_so.o sym_char_tab_so.o scf_sym_adap_so.o sym_mo_ap_op_so.o sym_op_clsfy_so.o ga_orth_mos_so.o ga_orthog_so.o sym_op_cname_so.o grad_dens_so2.o dft_scf_utils_so.o dft_frac_mo_so.o xc_exso.o getv_coul_cd.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/so_dft' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/so_dft' -Making all in coulomb -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/coulomb' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/coulomb' -Compiling dft_3cincor.F... -Compiling dft_mem3c.F... -Compiling dft_fitcd.F... -Compiling dft_fitvc.F... -Compiling dft_genspm.F... -Compiling dft_get2eri.F... -Compiling dft_getspm.F... -Compiling dft_getvc.F... -Compiling dft_n3c.F... -dft_fitcd.F:93:33: - - 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) - | 2 - 92 | else - 93 | call ycopy(nbf_cd*nfit, 0.D0, 0, Dbl_MB(iTvec), 1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_fitcd.F:202:25: - - 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) - | 2 -...... - 202 | call ycopy(nbf_cd,0.D0,0,dbl_mb(iTcgtf),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_3cincor.F:91:15: - - 91 | integer size_atblock - | ^~~~~~~~~~~~ -Warning: 'size_atblock' may be used uninitialized [-Wmaybe-uninitialized] -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/coulomb' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/coulomb' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a dft_3cincor.o dft_mem3c.o dft_fitcd.o dft_fitvc.o dft_genspm.o dft_get2eri.o dft_getspm.o dft_getvc.o dft_n3c.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/coulomb' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/coulomb' -Making all in xc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/xc' -Compiling xc_getv.F... -Compiling xc_getvxc.F... -Compiling xc_exact_pot.F... -Compiling xc_sicutil.F... -Compiling chk_dens.F... -Compiling xc_util.F... -Compiling xc_chkdispauto.F... -Compiling xc_vdw_init.F... -Compiling 2ndDerivB97.c... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/xc' -2ndDerivB97.c: In function 'dft_xckernel_cb97_': -2ndDerivB97.c:499:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] - 499 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ -2ndDerivB97.c:499:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] - 499 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ -xc_util.F:369:55: - - 364 | xc_getxcfac=rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, - | 2 -...... - 369 | if(.not.rtdb_get(rtdb, 'dft:libxcon', mt_log, 1, dolibxc)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -xc_util.F:464:54: - - 456 | if (.not.rtdb_put(rtdb,'dft:cam_exch', mt_log, 1, cam_exch)) - | 2 -...... - 464 | if (.not.rtdb_put(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -2ndDerivB97.c:592:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] - 592 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -2ndDerivB97.c:500:10: note: 'Gec_a0_ra' was declared here - 500 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ -2ndDerivB97.c:593:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] - 593 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -2ndDerivB97.c:501:10: note: 'Gec_b0_rb' was declared here - 501 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ -Compiling xc_eval_basis.F... -Compiling a_dist.F... -Compiling eumac.F... -Compiling qdist.F... -Compiling scat_mat.F... -Compiling setACmat.F... -Compiling xc_becke88.F... -Compiling xc_dirac.F... -Compiling xc_bnl.F... -Compiling xc_dirac_screened.F... -Compiling xc_fitv.F... -Compiling xc_hfexch.F... -Compiling xc_lebedev.F... -Compiling xc_lyp88.F... -xc_eval_basis.F:2530:20: - - 1031 | call ycopy(nq, drad, 1, chi, 1) - | 2 -...... - 2530 | call ycopy(nq,0d0,0,crad,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling xc_perdew86.F... -Compiling xc_perdew91.F... -Compiling xc_pw91lda.F... -Compiling xc_pw91ldag.F... -Compiling xc_rhogen.F... -Compiling xc_tabcd.F... -Compiling xc_vwn_1.F... -Compiling xc_vwn_1_rpa.F... -Compiling xc_vwn_2.F... -Compiling xc_vwn_3.F... -Compiling xc_vwn_4.F... -Compiling xc_vwn_5.F... -Compiling xc_eval_fnl.F... -xc_eval_fnl.F:2063:29: - - 2063 | & 0d0, .false., 0d0, - | 1 -Warning: Rank mismatch in argument 'laprho' at (1) (rank-1 and scalar) -xc_eval_fnl.F:2063:43: - - 2063 | & 0d0, .false., 0d0, - | 1 -Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_fd.F... -Compiling xc_pbe96.F... -Compiling xc_hcth.F... -Compiling xc_xpbe96.F... -Compiling xc_xpw91.F... -Compiling xc_tarad.F... -Compiling xc_murakn.F... -Compiling xc_mitani.F... -Compiling xc_mitani_dmr.F... -Compiling xc_signf.F... -Compiling xc_gill96.F... -Compiling xc_xmpw91.F... -xc_pbe96.F:1424:72: - - 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:24: - - 30 | double precision fac, facl - | ^~~ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:25: - - 24 | integer ipol, nq, id_cpbe - | ^~~~~~~ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:15: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^~~~ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:21: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^~~~~ -note: 'nlfac' was declared here -Compiling xc_xpkzb99.F... -Compiling xc_cpkzb99.F... -Compiling xc_cMpbe96.F... -Compiling xc_xtpss03.F... -Compiling xc_ctpss03.F... -Compiling xc_oep.F... -Compiling xc_sic_pert.F... -xc_pbe96.F:1424:72: - - 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:24: - - 30 | double precision fac, facl - | ^~~ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:25: - - 24 | integer ipol, nq, id_cpbe - | ^~~~~~~ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:15: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^~~~ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:21: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^~~~~ -note: 'nlfac' was declared here -Compiling xc_sic.F... -Compiling localize_sic.F... -Compiling xc_optx.F... -Compiling xc_optc.F... -Compiling xc_atomblock.F... -Compiling xc_replicated.F... -Compiling xc_ft97.F... -Compiling xc_lb94.F... -Compiling xc_cs00.F... -Compiling xc_op.F... -Compiling xc_kop.F... -Compiling xc_bc95.F... -Compiling xc_cm05.F... -Compiling xc_xm05.F... -Compiling xc_xpw6.F... -Compiling xc_xvs98.F... -Compiling xc_cvs98.F... -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:33: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss1' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:39: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss2' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:45: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss3' was declared here -xc_cm05.F:339:72: - - 339 | W = sss0+U*(sss1+U*(sss2+U*(sss3+U*sss4))) - | ^ -Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:51: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss4' was declared here -Compiling xc_xm06.F... -xc_pbe96.F:1420:72: - - 1420 | Ec = Ec+nepsc*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:24: - - 30 | double precision fac, facl - | ^~~ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:25: - - 24 | integer ipol, nq, id_cpbe - | ^~~~~~~ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:15: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^~~~ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:21: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^~~~~ -note: 'nlfac' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:43: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^~~~~~~~~ -note: 'dfatnumda' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:32: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^~~~~~~~~ -note: 'dfatnumdt' was declared here -xc_pbe96.F:1085:72: - - 1085 | fAtden3 = fAtden2*fAtden - | ^ -Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:124:24: - - 124 | double precision fAtden2 - | ^~~~~~~ -note: 'fatden2' was declared here -xc_pbe96.F:137:24: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^~~~~~~~~~~ -Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:1181:72: - - 1181 | B (fAtden4) - | ^ -Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:37: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^~~~~~~~~~~~ -note: 'd2fatnumdtda' was declared here -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at1' may be used uninitialized [-Wmaybe-uninitialized] -xc_xm05.F:53:24: - - 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 - | ^~~ -note: 'at1' was declared here -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at10' may be used uninitialized [-Wmaybe-uninitialized] -xc_xm05.F:54:28: - - 54 | double precision at, at10, at11, C1, C2, fL, fNL - | ^~~~ -note: 'at10' was declared here -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at11' may be used uninitialized [-Wmaybe-uninitialized] -xc_xm05.F:54:34: - - 54 | double precision at, at10, at11, C1, C2, fL, fNL - | ^~~~ -note: 'at11' was declared here -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at2' may be used uninitialized [-Wmaybe-uninitialized] -xc_xm05.F:53:29: - - 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 - | ^~~ -note: 'at2' was declared here -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at3' may be used uninitialized [-Wmaybe-uninitialized] -xc_xm05.F:53:34: - - 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 - | ^~~ -note: 'at3' was declared here -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at4' may be used uninitialized [-Wmaybe-uninitialized] -xc_xm05.F:53:39: - - 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 - | ^~~ -note: 'at4' was declared here -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at5' may be used uninitialized [-Wmaybe-uninitialized] -xc_xm05.F:53:44: - - 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 - | ^~~ -note: 'at5' was declared here -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at6' may be used uninitialized [-Wmaybe-uninitialized] -xc_xm05.F:53:49: - - 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 - | ^~~ -note: 'at6' was declared here -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at7' may be used uninitialized [-Wmaybe-uninitialized] -xc_xm05.F:53:54: - - 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 - | ^~~ -note: 'at7' was declared here -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at8' may be used uninitialized [-Wmaybe-uninitialized] -xc_xm05.F:53:59: - - 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 - | ^~~ -note: 'at8' was declared here -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at9' may be used uninitialized [-Wmaybe-uninitialized] -xc_xm05.F:53:64: - - 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 - | ^~~ -note: 'at9' was declared here -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp1' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:37: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp1' was declared here -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp2' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:43: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp2' was declared here -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp3' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:50: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp3' was declared here -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp4' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:57: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp4' was declared here -Compiling xc_cm06.F... -Compiling xc_spbe96.F... -Compiling xc_kt1.F... -Compiling xc_ssbD_1.F... -Compiling xc_s12x.F... -Compiling xc_cams12x.F... -Compiling xc_camb88.F... -Compiling xc_att_xc.F... -Compiling xc_camxpbe96.F... -Compiling xc_camxlsd.F... -Compiling xc_xwpbe.F... -Compiling hse08fx.F... -Compiling xc_xsogga.F... -Compiling xc_xmvs15.F... -Compiling xc_xm11.F... -Compiling xc_xmn12.F... -xc_xsogga.F:278:72: - - 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 - | ^ -Warning: 'cxa0' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:56:24: - - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^~~~ -note: 'cxa0' was declared here -xc_xsogga.F:56:29: - - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^~~~ -Warning: 'cxa1' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:278:72: - - 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 - | ^ -Warning: 'cxa2' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:56:34: - - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^~~~ -note: 'cxa2' was declared here -xc_xsogga.F:278:72: - - 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 - | ^ -Warning: 'cxa3' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:56:39: - - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^~~~ -note: 'cxa3' was declared here -xc_xsogga.F:278:72: - - 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 - | ^ -Warning: 'cxa4' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:56:44: - - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^~~~ -note: 'cxa4' was declared here -xc_xsogga.F:278:72: - - 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 - | ^ -Warning: 'cxa5' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:56:49: - - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^~~~ -note: 'cxa5' was declared here -xc_xsogga.F:57:29: - - 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 - | ^~~~ -Warning: 'cxb1' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:57:34: - - 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 - | ^~~~ -Warning: 'cxb2' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:57:39: - - 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 - | ^~~~ -Warning: 'cxb3' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:57:44: - - 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 - | ^~~~ -Warning: 'cxb4' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:278:72: - - 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 - | ^ -Warning: 'cxb5' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:57:49: - - 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 - | ^~~~ -note: 'cxb5' was declared here -Compiling xc_xmn15.F... -Compiling xc_csogga.F... -xc_csogga.F:65:24: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^~~~~~~~ -Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:24: Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:24: Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:24: Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:24: Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:33: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^~~~~~~~ -Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:33: Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:33: Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:33: Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:33: Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_cm11.F... -Compiling steric_energy.F... -Compiling xc_3rd_deriv.F... -Compiling xc_xpw86.F... -Compiling xc_xb86b.F... -Compiling xc_xdm.F... -Compiling ts_eval_fnl.F... -Compiling ts_tf.F... -Compiling ts_vw.F... -Compiling xc_xn12.F... -xc_xdm.F:29:56: - - 25 | & lxdm)) lxdm = 0 - | 2 -...... - 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling xc_xscan.F... -Compiling xc_cscan.F... -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc00' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:196:8: - - 196 | CC00 = 1.00000D+00 - | ^~~~ -note: 'cc00' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc01' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:197:8: - - 197 | CC01 = 5.07880D-01 - | ^~~~ -note: 'cc01' was declared here -xc_xn12.F:198:8: - - 198 | CC02 = 1.68233D-01 - | ^~~~ -Warning: 'cc02' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:199:8: - - 199 | CC03 = 1.28887D-01 - | ^~~~ -Warning: 'cc03' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:200:8: - - 200 | CC10 = 8.60211D-02 - | ^~~~ -Warning: 'cc10' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc11' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:201:8: - - 201 | CC11 = -1.71008D+01 - | ^~~~ -note: 'cc11' was declared here -xc_xn12.F:202:8: - - 202 | CC12 = 6.50814D+01 - | ^~~~ -Warning: 'cc12' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:203:8: - - 203 | CC13 = -7.01726D+01 - | ^~~~ -Warning: 'cc13' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:204:8: - - 204 | CC20 = -3.90755D-01 - | ^~~~ -Warning: 'cc20' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc21' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:205:8: - - 205 | CC21 = 5.13392D+01 - | ^~~~ -note: 'cc21' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc22' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:206:8: - - 206 | CC22 = -1.66220D+02 - | ^~~~ -note: 'cc22' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc23' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:207:8: - - 207 | CC23 = 1.42738D+02 - | ^~~~ -note: 'cc23' was declared here -xc_xn12.F:208:8: - - 208 | CC30 = 4.03611D-01 - | ^~~~ -Warning: 'cc30' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc31' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:209:8: - - 209 | CC31 = -3.44631D+01 - | ^~~~ -note: 'cc31' was declared here -xc_xn12.F:210:8: - - 210 | CC32 = 7.61661D+01 - | ^~~~ -Warning: 'cc32' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:211:8: - - 211 | CC33 = -2.41834D+00 - | ^~~~ -Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_xscanl.F... -Compiling xc_cscanl.F... -Compiling ts_pc.F... -xc_xscan.F:334:72: - - 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) - | ^ -Warning: 'dfada' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:154:24: - - 154 | double precision dFada - | ^~~~~ -note: 'dfada' was declared here -xc_xscan.F:310:72: - - 310 | dxda = 2d0*rB2*exp2*x2*(2d0*rB3*oma2 - 1d0)*dregalpha - | ^ -Warning: 'dregalpha' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:145:34: - - 145 | double precision regalpha, dregalpha - | ^~~~~~~~~ -note: 'dregalpha' was declared here -xc_xscan.F:232:72: - - 232 | oma = 1d0 - regalpha - | ^ -Warning: 'regalpha' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:145:24: - - 145 | double precision regalpha, dregalpha - | ^~~~~~~~ -note: 'regalpha' was declared here -xc_xscan.F:298:72: - - 298 | dadr = 5d0/3d0*(p - a)*tauU*rrho/(tauU +1d-4*facttwo**f53) - | ^ -Warning: 'a' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:135:32: - - 135 | double precision p, p14, a, g2 - | ^ -note: 'a' was declared here -xc_xscan.F:323:72: - - 323 | dFada = -(rC1*exp4 + rD*exp5*rC2)/oma2 - | ^ -Warning: 'exp4' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:143:42: - - 143 | double precision exp1, exp2, exp3, exp4, exp5 - | ^~~~ -note: 'exp4' was declared here -xc_xscan.F:329:72: - - 329 | dFada = -rD*exp5*rC2/oma2*dregalpha - | ^ -Warning: 'exp5' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:143:48: - - 143 | double precision exp1, exp2, exp3, exp4, exp5 - | ^~~~ -note: 'exp5' was declared here -xc_xscan.F:281:72: - - 281 | Fx = G*(H + Fa*(rH0 - H)) - | ^ -Warning: 'fa' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:149:28: - - 149 | double precision Fx, Fa - | ^~ -note: 'fa' was declared here -xc_xscan.F:327:72: - - 327 | dFada = dot_product(rRegu1,rtemp(0:6))*dregalpha - | ^ -Warning: 'rtemp[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:144:24: - - 144 | double precision rtemp(0:7), rRegu(0:7), rRegu1(7) - | ^~~~~~~~~~ -note: 'rtemp[1]' was declared here -xc_xscan.F:327:72: - - 327 | dFada = dot_product(rRegu1,rtemp(0:6))*dregalpha - | ^ -Warning: 'rtemp[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:144:24: - - 144 | double precision rtemp(0:7), rRegu(0:7), rRegu1(7) - | ^~~~~~~~~~ -note: 'rtemp[2]' was declared here -xc_xscan.F:327:72: - - 327 | dFada = dot_product(rRegu1,rtemp(0:6))*dregalpha - | ^ -Warning: 'rtemp[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:144:24: - - 144 | double precision rtemp(0:7), rRegu(0:7), rRegu1(7) - | ^~~~~~~~~~ -note: 'rtemp[3]' was declared here -xc_xscan.F:327:72: - - 327 | dFada = dot_product(rRegu1,rtemp(0:6))*dregalpha - | ^ -Warning: 'rtemp[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:144:24: - - 144 | double precision rtemp(0:7), rRegu(0:7), rRegu1(7) - | ^~~~~~~~~~ -note: 'rtemp[4]' was declared here -xc_xscan.F:327:72: - - 327 | dFada = dot_product(rRegu1,rtemp(0:6))*dregalpha - | ^ -Warning: 'rtemp[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:144:24: - - 144 | double precision rtemp(0:7), rRegu(0:7), rRegu1(7) - | ^~~~~~~~~~ -note: 'rtemp[5]' was declared here -xc_xscan.F:327:72: - - 327 | dFada = dot_product(rRegu1,rtemp(0:6))*dregalpha - | ^ -Warning: 'rtemp[6]' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:144:24: - - 144 | double precision rtemp(0:7), rRegu(0:7), rRegu1(7) - | ^~~~~~~~~~ -note: 'rtemp[6]' was declared here -xc_xscan.F:337:72: - - 337 | dFxdg = dFxda*dadg + dFxdp*dpdg - | ^ -Warning: 'dadg' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:159:29: - - 159 | double precision dadp,dadg,dadt,dadr - | ^~~~ -note: 'dadg' was declared here -xc_xscan.F:159:39: - - 159 | double precision dadp,dadg,dadt,dadr - | ^~~~ -Warning: 'dadr' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:338:72: - - 338 | dFxdt = dFxda*dadt - | ^ -Warning: 'dadt' may be used uninitialized [-Wmaybe-uninitialized] -xc_xscan.F:159:34: - - 159 | double precision dadp,dadg,dadt,dadr - | ^~~~ -note: 'dadt' was declared here -Compiling xc_xncap.F... -xc_cscan.F:341:72: - - 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) - | ^ -Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:115:24: - - 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn - | ^~~ -note: 'fca' was declared here -xc_cscan.F:346:72: - - 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) - | ^ -Warning: 'dfcada' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:115:28: - - 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn - | ^~~~~~ -note: 'dfcada' was declared here -xc_cscan.F:323:72: - - 323 | dalphadn = 5d0/3d0*(p/ds-alpha)*tueg/((tueg+1d-4*ds)*ntot) - | ^ -Warning: 'alpha' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:24: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^~~~~ -note: 'alpha' was declared here -xc_cscan.F:338:72: - - 338 | dfcadg = dfcada*dalphadg - | ^ -Warning: 'dalphadg' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:51: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^~~~~~~~ -note: 'dalphadg' was declared here -xc_cscan.F:330:72: - - 330 | dfcadn = dfcada*dalphadn - | ^ -Warning: 'dalphadn' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:42: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^~~~~~~~ -note: 'dalphadn' was declared here -xc_cscan.F:346:72: - - 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) - | ^ -Warning: 'dalphadt' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:60: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^~~~~~~~ -note: 'dalphadt' was declared here -Compiling xc_xr2scan.F... -Compiling xc_xr2scanl.F... -Compiling xc_cr2scan.F... -Compiling xc_cr2scanl.F... -Compiling xc_hcth_extra.F... -Compiling xc_rhogen_adft.F... -xc_cscanl.F:359:72: - - 359 | & dfcadt*(Ec0-Ec1)*dtdgb) - | ^ -Warning: 'dtdgb' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscanl.F:112:45: - - 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn - | ^~~~~ -note: 'dtdgb' was declared here -xc_cscanl.F:361:72: - - 361 | Lmat(n,2) = Lmat(n,2) + ntot*dfcadt*dtdlb*(Ec0-Ec1) - | ^ -Warning: 'dtdlb' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscanl.F:112:59: - - 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn - | ^~~~~ -note: 'dtdlb' was declared here -xc_cscanl.F:112:31: - - 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn - | ^~~~~ -Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_tabcd_adft.F... -Compiling xc_vdw_main.F... -Compiling xc_vdw_util.F... -xc_vdw_main.F:516:53: - - 479 | if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) - | 2 -...... - 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/xc' -xc_vdw_init.F:206:7: - - 206 | subroutine init_c6_params_d3 - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -note: variable tracking size limit exceeded with '-fvar-tracking-assignments', retrying without -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/xc' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a xc_getv.o xc_getvxc.o xc_exact_pot.o xc_sicutil.o chk_dens.o xc_util.o xc_chkdispauto.o xc_vdw_init.o 2ndDerivB97.o xc_eval_basis.o a_dist.o eumac.o qdist.o scat_mat.o setACmat.o xc_becke88.o xc_dirac.o xc_bnl.o xc_dirac_screened.o xc_fitv.o xc_hfexch.o xc_lebedev.o xc_lyp88.o xc_perdew86.o xc_perdew91.o xc_pw91lda.o xc_pw91ldag.o xc_rhogen.o xc_tabcd.o xc_vwn_1.o xc_vwn_1_rpa.o xc_vwn_2.o xc_vwn_3.o xc_vwn_4.o xc_vwn_5.o xc_eval_fnl.o xc_fd.o xc_pbe96.o xc_hcth.o xc_xpbe96.o xc_xpw91.o xc_tarad.o xc_murakn.o xc_mitani.o xc_mitani_dmr.o xc_signf.o xc_gill96.o xc_xmpw91.o xc_xpkzb99.o xc_cpkzb99.o xc_cMpbe96.o xc_xtpss03.o xc_ctpss03.o xc_oep.o xc_sic_pert.o xc_sic.o localize_sic.o xc_optx.o xc_optc.o xc_atomblock.o xc_replicated.o xc_ft97.o xc_lb94.o xc_cs00.o xc_op.o xc_kop.o xc_bc95.o xc_xm05.o xc_cm05.o xc_xpw6.o xc_xvs98.o xc_cvs98.o xc_xm06.o xc_cm06.o xc_spbe96.o xc_kt1.o xc_ssbD_1.o xc_s12x.o xc_cams12x.o xc_camb88.o xc_att_xc.o xc_camxpbe96.o xc_camxlsd.o xc_xwpbe.o hse08fx.o xc_xsogga.o xc_xmvs15.o xc_xm11.o xc_xmn12.o xc_xmn15.o xc_csogga.o xc_cm11.o steric_energy.o xc_3rd_deriv.o xc_xpw86.o xc_xb86b.o xc_xdm.o ts_eval_fnl.o ts_tf.o ts_vw.o xc_xn12.o xc_xscan.o xc_cscan.o xc_xscanl.o xc_cscanl.o ts_pc.o xc_xncap.o xc_xncap.o xc_xr2scan.o xc_xr2scanl.o xc_cr2scan.o xc_cr2scanl.o xc_hcth_extra.o xc_rhogen_adft.o xc_tabcd_adft.o xc_vdw_main.o xc_vdw_util.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/xc' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/xc' -Making all in util -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/util' -Compiling ga_chol_seq.F... -Compiling ga_inv_seq.F... -Compiling dft_invio.F... -Compiling dft_print_mats.F... -Compiling dft_save_mats.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/util' -dft_print_mats.F:85:27: - - 62 | call ga_get(g_s, ibf, ibf, jbf, jbf, val, 1) - | 2 -...... - 85 | call ga_get(g_svecs, ibf, ibf, jbf, jbf, val, 1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dft_gather.F... -Compiling dft_header.F... -Compiling dft_mpole.F... -Compiling dft_scatter.F... -Compiling dft_tstamp.F... -Compiling dft_pstrace.F... -Compiling get_col.F... -Compiling movecs_log.F... -Compiling nbf_to_mbf.F... -Compiling dft_frozemb.F... -Compiling dft_frozemb_fde.F... -Compiling int_1e_fde.F... -Compiling sca_lab_mat.F... -Compiling dft_utilmap.F... -Compiling dft_genutils.F... -Compiling dft_cholinv.F... -dft_genutils.F:125:28: - - 36 | call ga_check_handle (g_a, - | 2 -...... - 125 | call ga_check_handle (g_a, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_genutils.F:128:23: - - 39 | call ga_inquire (g_a, dtype, n1, n2) - | 2 -...... - 128 | call ga_inquire (g_a, dtype, n1, n2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_frozemb_fde.F:238:20: - - 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then - | 2 -...... - 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_frozemb_fde.F:360:41: - - 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, - | 1 -Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) -dft_frozemb_fde.F:492:31: - - 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) - | 2 -...... - 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dft_utilmap.F:125:72: - - 125 | A (get_lo(3).le.get_hi(3)) - | ^ -Warning: 'get_lo' may be used uninitialized [-Wmaybe-uninitialized] -dft_utilmap.F:70:15: - - 70 | integer get_lo(3),get_hi(3) - | ^~~~~~~~~ -note: 'get_lo' declared here -dft_utilmap.F:125:72: - - 125 | A (get_lo(3).le.get_hi(3)) - | ^ -Warning: 'get_hi' may be used uninitialized [-Wmaybe-uninitialized] -dft_utilmap.F:70:25: - - 70 | integer get_lo(3),get_hi(3) - | ^~~~~~~~~ -note: 'get_hi' declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/util' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/util' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a ga_chol_seq.o ga_inv_seq.o dft_invio.o dft_print_mats.o dft_save_mats.o dft_gather.o dft_header.o dft_mpole.o dft_scatter.o dft_tstamp.o dft_pstrace.o get_col.o movecs_log.o nbf_to_mbf.o dft_frozemb.o dft_frozemb_fde.o int_1e_fde.o sca_lab_mat.o dft_utilmap.o dft_genutils.o dft_cholinv.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/util' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/util' -Making all in grid -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/grid' -Compiling grid_sic.F... -Compiling grid_checks.F... -Compiling grid_balance.F... -Compiling grid_rtrunc.F... -Compiling grid_atom_type_info.F... -Compiling grid_setquad.F... -Compiling grid_setrad.F... -Compiling grid_setang.F... -Compiling grid_invariant.F... -Compiling grid_setspac_params.F... -Compiling grid_list.F... -Compiling grid_acc_def.F... -grid_setrad.F:121:58: - - 46 | & tol_reset)) tol_reset = .true. - | 2 -...... - 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling grid_memory.F... -grid_invariant.F:235:19: - - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -...... - 235 | call ycopy(9,qrot,1,qin,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_invariant.F:107:22: - - 107 | call ycopy(9,qrot,1,c,1) - | 1 -...... - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling grid_update_rtdb.F... -Compiling grid_tasks.F... -grid_update_rtdb.F:33:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_update_rtdb.F:36:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_list.F:143:25: - - 143 | if (r.lt.r1) then - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -grid_list.F:32:27: - - 32 | double precision r, r1, r2, r3, - | ^~ -note: 'r1' was declared here -grid_list.F:145:41: - - 145 | elseif (r.ge.r1.and.r.lt.r2) then - | ^ -Warning: 'r2' may be used uninitialized [-Wmaybe-uninitialized] -grid_list.F:32:31: - - 32 | double precision r, r1, r2, r3, - | ^~ -note: 'r2' was declared here -grid_list.F:149:41: - - 149 | elseif (r.ge.r2.and.r.lt.r3) then - | ^ -Warning: 'r3' may be used uninitialized [-Wmaybe-uninitialized] -grid_list.F:32:35: - - 32 | double precision r, r1, r2, r3, - | ^~ -note: 'r3' was declared here -grid_list.F:151:41: - - 151 | elseif (r.ge.r3.and.r.lt.r4) then - | ^ -Warning: 'r4' may be used uninitialized [-Wmaybe-uninitialized] -grid_list.F:33:24: - - 33 | & r4, RR, q1 - | ^~ -note: 'r4' was declared here -Compiling grid_gen_pts.F... -grid_rtrunc.F:110:36: - - 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') - | 2 - 109 | if(llind) then - 110 | call ga_dgop(msg_igop_tru1,exex,ntypes,'max') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_rtrunc.F:112:36: - - 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') - | 2 -...... - 112 | call ga_dgop(msg_igop_tru4,shiftm,ntypes,'max') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_rtrunc.F:116:33: - - 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') - | 2 -...... - 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_neighb.F... -Compiling grid_setspac.F... -grid_acc_def.F:336:57: - - 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_acc_def.F:598:56: - - 420 | & job_grid_acc)) - | 2 -...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling grid_cleanup.F... -Compiling grid_gaussq.F... -Compiling grid_finpts.F... -Compiling grid_init.F... -Compiling grid_loop.F... -Compiling grid_xcfit.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/grid' -Compiling dftg_loop.F... -grid_init.F:83:22: - - 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 2 -...... - 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -grid_checks.F:66:72: - - 66 | iangquad=iag_old - | ^ -Warning: 'iag_old' may be used uninitialized [-Wmaybe-uninitialized] -grid_checks.F:31:36: - - 31 | , k_iscr,l_iscr,k_rq,l_rq,iag_old - | ^~~~~~~ -note: 'iag_old' was declared here -Compiling grid_pscreen.F... -Compiling grid_sphere.F... -Compiling grid_ssw.F... -Compiling grid_sswold.F... -Compiling grid_beckew.F... -Compiling grid_signf.F... -Compiling grid_quadvw1.F... -Compiling grid_quadvw.F... -Compiling grid_bucket.F... -Compiling grid_utils.F... -Compiling grid_sympts.F... -Compiling grid_qpts.F... -grid_sympts.F:146:17: - - 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) - | 1 -...... - 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling grid_quadv0.F... -Compiling grid_quadv0a.F... -Compiling grid_quadv0b.F... -grid_sswold.F:91:72: - - 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 - | ^ -Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] -grid_sswold.F:36:24: - - 36 | double precision ass,distnc,distnn,wsum - | ^~~ -note: 'ass' was declared here -Compiling grid_quadvc.F... -grid_quadv0.F:477:48: - - 218 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 477 | P (pname//'failed destroy',g_dens,GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:642:51: - - 218 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 642 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_file.F... -grid_quadv0.F:804:60: - - 200 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 804 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:936:47: - - 218 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 936 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_eaf.F... -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0b.F:302:11: - - 289 | & iniz, docset, bas_cent_info, bas_cset_info) - | 2 -...... - 302 | & bas_cent_info_fde, bas_cset_info_fde) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -grid_quadv0b.F:302:30: - - 289 | & iniz, docset, bas_cent_info, bas_cset_info) - | 2 -...... - 302 | & bas_cent_info_fde, bas_cset_info_fde) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -grid_quadv0b.F:745:28: - - 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) - | 2 -...... - 745 | & .false.,0d0,0d0,0d0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0b.F:770:48: - - 711 | & 0d0,0d0,0d0,0d0, - | 2 -...... - 770 | E Dbl_MB(iEmat), Dbl_MB(iFmat), qxyz,xyz, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_quadv0b.F:770:53: - - 711 | & 0d0,0d0,0d0,0d0, - | 2 -...... - 770 | E Dbl_MB(iEmat), Dbl_MB(iFmat), qxyz,xyz, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_quadv0b.F:778:29: - - 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) - | 2 -...... - 778 | & .false.,0d0,0d0, dbl_mb(k_scr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0b.F:806:29: - - 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) - | 2 -...... - 806 | & .false.,0d0,0d0,0d0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0b.F:830:26: - - 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) - | 2 -...... - 830 | & .false.,0d0,0d0,0d0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0a.F:243:9: - - 243 | if(oprint_qbecke) then - | ^ -Warning: 'oprint_qbecke' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0a.F:63:15: - - 63 | logical oprint_qbecke - | ^~~~~~~~~~~~~ -note: 'oprint_qbecke' was declared here -grid_quadv0b.F:467:72: - - 467 | & ttau_fde, kske, do_xdm) - | ^ -Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0b.F:92:25: - - 92 | integer llap_fde, ilap_fde - | ^~~~~~~~ -note: 'ilap_fde' was declared here -grid_quadv0.F:844:72: - - 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) - | ^ -Warning: 'irdens_atom_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0.F:126:15: - - 126 | integer irdens_atom_fde, lrdens_atom_fde - | ^~~~~~~~~~~~~~~ -note: 'irdens_atom_fde' declared here -grid_quadv0.F:844:72: - - 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) - | ^ -Warning: 'icetobfr_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0.F:125:15: - - 125 | integer icetobfr_fde, lcetobfr_fde - | ^~~~~~~~~~~~ -note: 'icetobfr_fde' declared here -grid_quadv0.F:844:72: - - 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) - | ^ -Warning: 'iamat2_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0.F:131:27: - - 131 | integer lAmat2_fde, iAmat2_fde - | ^~~~~~~~~~ -note: 'iamat2_fde' declared here -grid_quadv0.F:844:72: - - 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) - | ^ -Warning: 'iamat3_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0.F:132:27: - - 132 | integer lAmat3_fde, iAmat3_fde - | ^~~~~~~~~~ -note: 'iamat3_fde' declared here -grid_quadv0.F:844:72: - - 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) - | ^ -Warning: 'icmat2_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0.F:134:27: - - 134 | integer lCmat2_fde, iCmat2_fde - | ^~~~~~~~~~ -note: 'icmat2_fde' declared here -grid_quadv0.F:844:72: - - 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) - | ^ -Warning: 'icmat3_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0.F:135:27: - - 135 | integer lCmat3_fde, iCmat3_fde - | ^~~~~~~~~~ -note: 'icmat3_fde' declared here -grid_quadv0.F:844:72: - - 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) - | ^ -Warning: 'ixyz_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0.F:149:15: - - 149 | integer ixyz_fde, lxyz_fde - | ^~~~~~~~ -note: 'ixyz_fde' declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/grid' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/grid' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a grid_sic.o grid_checks.o grid_balance.o grid_rtrunc.o grid_atom_type_info.o grid_setquad.o grid_setrad.o grid_setang.o grid_invariant.o grid_list.o grid_setspac_params.o grid_acc_def.o grid_memory.o grid_update_rtdb.o grid_tasks.o grid_gen_pts.o grid_setspac.o grid_neighb.o grid_cleanup.o grid_gaussq.o grid_finpts.o grid_init.o grid_loop.o grid_xcfit.o dftg_loop.o grid_pscreen.o grid_sphere.o grid_ssw.o grid_sswold.o grid_beckew.o grid_signf.o grid_quadvw.o grid_quadvw1.o grid_bucket.o grid_utils.o grid_sympts.o grid_qpts.o grid_quadv0.o grid_quadv0a.o grid_quadv0b.o grid_quadvc.o grid_file.o grid_eaf.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/grid' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/grid' -Making all in dftgrad -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/dftgrad' -Compiling dft_grad_top.F... -Compiling dftg_getxc.F... -Compiling dft_gradients.F... -Compiling grad_dft.F... -Compiling dftg_getcden.F... -Compiling dftg_getxden.F... -Compiling dftg_gridpart.F... -Compiling dftg_gridv0a.F... -Compiling dftg_gridv0.F... -Compiling dftg_gridv0b.F... -Compiling dftg_griddo.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/dftgrad' -dftg_gridv0a.F:147:56: - - 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) - | 2 -...... - 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dftg_gridv0a.F:162:72: - - 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -dftg_getxc.F:218:72: - - 218 | tol_rho = tol_rho_scf - | ^ -Warning: 'tol_rho_scf' may be used uninitialized [-Wmaybe-uninitialized] -dftg_gridv0.F:195:9: - - 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) - | 2 -...... - 195 | & ldew))ldew=.true. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dftg_gridv0.F:33:28: - - 33 | . iga_dens, force, 0d0, 0, 1, natoms, - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-2 and scalar) -dftg_gridv0.F:33:33: - - 33 | . iga_dens, force, 0d0, 0, 1, natoms, - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) -dftg_getxc.F:50:24: - - 50 | double precision tol_rho_scf ! store scf tol_rho before hack - | ^~~~~~~~~~~ -note: 'tol_rho_scf' was declared here -dft_gradients.F:544:52: - - 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) - | 2 -...... - 544 | if (.not.rtdb_get(rtdb, 'dft:xdm', mt_int, 1, xdmdisp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dft_gradients.F:571:22: - - 550 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) - | 2 -...... - 571 | $ lforce, dbl_mb(k_force))) call errquit - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_gradients.F:616:34: - - 614 | call intdd_init(rtdb,2,nmo) - | 2 - 615 | else - 616 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients.F:657:33: - - 655 | call intd_init(rtdb,2,nmo) - | 2 - 656 | else - 657 | call intd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dftg_gridv0b.F:332:22: - - 294 | & natoms, 1,1,1, - | 2 -...... - 332 | N natoms, curatoms, ncuratoms, 1, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dftg_gridv0b.F:574:14: - - 549 | & 0d0,0,3*ncuratoms, - | 2 -...... - 574 | & curatoms, ncuratoms, 1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling dftg_cdfit.F... -Compiling dftg_quadv0b.F... -Compiling dftg_grad2.F... -Compiling dint_block_j.F... -Compiling j_nucder_gen.F... -Compiling dftg_beckew.F... -Compiling dftg_wderiv.F... -Compiling dftg_gridssw.F... -Compiling dftg_gridsswold.F... -Compiling dftg_signf.F... -Compiling dftg_quadv0b_adft.F... -dftg_grad2.F:35:45: - - 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) -dftg_grad2.F:35:51: - - 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, - | 1 -Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) -dftg_cdfit.F:31:43: - - 31 | & iga_dens, force, 0d0, 0, 0d0, - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) -dftg_cdfit.F:31:48: - - 31 | & iga_dens, force, 0d0, 0, 0d0, - | 1 -Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) -dftg_cdfit.F:31:51: - - 31 | & iga_dens, force, 0d0, 0, 0d0, - | 1 -Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) -j_nucder_gen.F:21:55: - - 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) -j_nucder_gen.F:38:49: - - 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/dftgrad' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/dftgrad' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a dft_grad_top.o dftg_getxc.o dft_gradients.o grad_dft.o dftg_getcden.o dftg_getxden.o dftg_gridpart.o dftg_gridv0a.o dftg_gridv0.o dftg_gridv0b.o dftg_griddo.o dftg_cdfit.o dftg_quadv0b.o dftg_grad2.o dint_block_j.o j_nucder_gen.o dftg_beckew.o dftg_wderiv.o dftg_gridssw.o dftg_gridsswold.o dftg_signf.o dftg_quadv0b_adft.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/dftgrad' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/dftgrad' -Making all in lr_tddft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft' -Compiling tddft_energy.F... -Compiling tddft_input.F... -Compiling tddft_init.F... -Compiling tddft_memory.F... -Compiling tddft_iguess.F... -Compiling tddft_dump.F... -Compiling tddft_davidson.F... -Compiling tddft_transfm.F... -Compiling tddft_contract.F... -Compiling tddft_epsilon.F... -Compiling tddft_subspace.F... -Compiling tddft_diagon.F... -tddft_input.F:105:53: - - 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) - | 2 -...... - 105 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_input.F:414:56: - - 170 | if (.not.rtdb_get(rtdb,'tddft:singlet',mt_log,1,singlet)) - | 2 -...... - 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_init.F:151:55: - - 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 151 | if (.not.rtdb_get(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_init.F:200:56: - - 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 200 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_init.F:202:57: - - 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 202 | if (.not.rtdb_get(rtdb,'dft:nlxfac',mt_log,numfunc,nlxfac)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_init.F:204:56: - - 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 204 | if (.not.rtdb_get(rtdb,'dft:lcfac',mt_log,numfunc,lcfac)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_init.F:206:57: - - 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 206 | if (.not.rtdb_get(rtdb,'dft:nlcfac',mt_log,numfunc,nlcfac)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_init.F:208:57: - - 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 208 | if (.not.rtdb_get(rtdb,'dft:xccomb',mt_log,numfunc,xccomb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_init.F:248:52: - - 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) - | 2 -...... - 248 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tddft_init.F:380:57: - - 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) - | 2 -...... - 380 | if (.not.rtdb_put(rtdb,'tddft:owstart',mt_int,2,owstart)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_init.F:382:55: - - 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) - | 2 -...... - 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 -...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_energy.F:163:54: - - 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_energy.F:308:56: - - 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) - | 2 -...... - 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling tddft_residual.F... -Compiling tddft_analysis.F... -Compiling tddft_dftinit.F... -Compiling tddft_finalize.F... -tddft_analysis.F:253:46: - - 228 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) - | 2 -...... - 253 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_analysis.F:1882:53: - - 1552 | + 1,osc_str)) then - | 2 -...... - 1882 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1901:40: - - 1552 | + 1,osc_str)) then - | 2 -...... - 1901 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1909:40: - - 1552 | + 1,osc_str)) then - | 2 -...... - 1909 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_schmidt.F... -Compiling tddft_fold.F... -Compiling tddft_bdtensor.F... -Compiling tddft_patch.F... -Compiling tddft_civecs_phase.F... -Compiling tddft_oscstr.F... -Compiling tddft_checkpoint.F... -Compiling tddft_restart.F... -Compiling tddft_s2.F... -Compiling tddft_simpleso.F... -Compiling tddft_lanczos.F... -tddft_restart.F:94:42: - - 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) - | 2 -...... - 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_lanczos_tda.F... -Compiling tddft_dipole.F... -Compiling tddft_prod_v.F... -tddft_lanczos.F:144:10: - - 142 | 1 xc_active_save)) xc_active_save=.false. - | 2 - 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, - 144 | 1 calc_type_save)) calc_type_save=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos.F:148:60: - - 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 2 -...... - 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos_tda.F:144:10: - - 142 | 1 xc_active_save)) xc_active_save=.false. - | 2 - 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, - 144 | 1 calc_type_save)) calc_type_save=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos_tda.F:148:60: - - 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 2 -...... - 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_basis.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft' -tddft_prod_v.F:161:51: - - 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) - | 2 - 160 | & lecut = .false. - 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 -...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_analysis.F:1158:20: - - 1158 | if (lvelok) then - | ^ -Warning: 'lvelok' may be used uninitialized [-Wmaybe-uninitialized] -tddft_analysis.F:152:15: - - 152 | logical lvelok ! check for division by zero in vel. gauge - | ^~~~~~ -note: 'lvelok' was declared here -Compiling tddft_fock_fit.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a tddft_energy.o tddft_input.o tddft_init.o tddft_memory.o tddft_iguess.o tddft_dump.o tddft_davidson.o tddft_transfm.o tddft_contract.o tddft_epsilon.o tddft_subspace.o tddft_diagon.o tddft_residual.o tddft_analysis.o tddft_dftinit.o tddft_finalize.o tddft_schmidt.o tddft_fold.o tddft_bdtensor.o tddft_patch.o tddft_civecs_phase.o tddft_oscstr.o tddft_checkpoint.o tddft_restart.o tddft_s2.o tddft_simpleso.o tddft_lanczos.o tddft_lanczos_tda.o tddft_dipole.o tddft_prod_v.o tddft_basis.o tddft_fock_fit.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft' -Making all in lr_tddft_grad -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft_grad' -Compiling tddft_gradient.F... -Compiling tddft_grad_init.F... -Compiling tddft_grad_input.F... -Compiling tddft_grad_finalize.F... -Compiling tddft_grad_print_info.F... -Compiling tddft_grad_ints.F... -Compiling tddft_grad_print_header.F... -Compiling tddft_grad_e.F... -Compiling tddft_grad_root_e.F... -Compiling tddft_grad_mo.F... -Compiling tddft_grad_xy.F... -Compiling tddft_grad_load_mo.F... -tddft_gradient.F:154:55: - - 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tddft_gradient.F:475:61: - - 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 2 -...... - 475 | if (.not. rtdb_put(rtdb,'dft:converged', mt_log, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tddft_gradient.F:486:49: - - 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_grad_input.F:45:19: - - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 -...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tddft_grad_tp.F... -Compiling tddft_grad_load_xy.F... -Compiling tddft_grad_compute_t.F... -tddft_grad_init.F:179:56: - - 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) - | 2 -...... - 179 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling tddft_grad_r.F... -Compiling tddft_grad_compute_r.F... -tddft_grad_init.F:201:53: - - 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) - | 2 -...... - 201 | if (.not.rtdb_get(rtdb,'dft:delta_ac',mt_dbl,1,shift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_grad_init.F:412:24: - - 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) - | 2 -...... - 412 | + solve_thresh)) solve_thresh=1.0d-4 - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_trans_mo2ao.F... -Compiling tddft_grad_trans_ao2mo.F... -Compiling tddft_grad_mat_to_vec.F... -Compiling tddft_grad_solve.F... -tddft_grad_compute_r.F:644:60: - - 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 -...... - 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_grad_trans_mo2ao.F:196:72: - - 196 | ahi(1) = ir - | ^ -Warning: 'iroot' may be used uninitialized [-Wmaybe-uninitialized] -tddft_grad_trans_mo2ao.F:98:15: - - 98 | integer iroot ! the first root to be transformed - | ^~~~~ -note: 'iroot' was declared here -Compiling tddft_grad_epsilon.F... -Compiling tddft_grad_solve_product.F... -tddft_grad_trans_ao2mo.F:199:72: - - 199 | blo(1) = (ip-1)*nroot+ir - | ^ -Warning: 'iroot' may be used uninitialized [-Wmaybe-uninitialized] -tddft_grad_trans_ao2mo.F:98:15: - - 98 | integer iroot ! the first root to be transformed - | ^~~~~ -note: 'iroot' was declared here -Compiling tddft_grad_solve_precond.F... -tddft_grad_solve_product.F:125:19: - - 91 | call ga_zero(g_x_3d_ao) - | 2 -...... - 125 | call ga_zero(g_Ax_3d_mo) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_compute_p.F... -Compiling tddft_grad_compute_w.F... -Compiling tddft_grad_g.F... -Compiling tddft_grad_compute_dao.F... -Compiling tddft_grad_get_dens.F... -Compiling tddft_grad_compute_g.F... -Compiling tddft_grad_grad_1e.F... -tddft_grad_compute_w.F:565:60: - - 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 -...... - 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_grad_2e.F... -Compiling tddft_grad_make_2pdm.F... -Compiling tddft_grad_print_result.F... -Compiling tddft_grad_print_array.F... -Compiling tddft_grad_compute_energy.F... -Compiling tddft_grad_anti_symmetrize.F... -Compiling tddft_grad_gxc.F... -tddft_grad_compute_g.F:826:42: - - 624 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) - | 2 -...... - 826 | call tddft_grad_print_array(1,1,g_wp_ao,dble(ipol)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_grad_compute_g.F:853:39: - - 590 | & g_d, dum, dum, g_rhs_xc, calc_type, - | 2 -...... - 853 | & dbl_mb(k_frc_df0), dum, idum, calc_type, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_grad_compute_g.F:953:47: - - 590 | & g_d, dum, dum, g_rhs_xc, calc_type, - | 2 -...... - 953 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_irreg_acc.F... -Compiling tddft_grad_fxc_l.F... -Compiling tddft_grad_fix_exc.F... -tddft_grad_irreg_acc.F:149:72: - - 149 | ld(2) = lenk - | ^ -Warning: 'lenk' may be used uninitialized [-Wmaybe-uninitialized] -tddft_grad_irreg_acc.F:63:15: - - 63 | integer lenk ! the number of consequetive functions in the - | ^~~~ -note: 'lenk' was declared here -Compiling tddft_grad_store_gradient.F... -Compiling tddft_grad_util_print.F... -Compiling tddft_grad_solve_load_x.F... -Compiling tddft_grad_solve_save_x.F... -tddft_grad_solve_load_x.F:121:28: - - 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) - | 2 -...... - 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_dfxc.F... -Compiling tddft_grad_quadv0b.F... -Compiling tddft_grad_dvxc.F... -Compiling tddft_grad_mpole.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft_grad' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft_grad' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft_grad' -Making all in zora -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/zora' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/zora' -Compiling dft_zora_utils.F... -Compiling dft_zora_utils_so.F... -Compiling dft_zora_rhos.F... -Compiling dft_zora_rhos_so.F... -Compiling gridNuclearPotential.F... -Compiling gridHartreePotential.F... -Compiling gridQpqPotential.F... -Compiling grid_moments.F... -Compiling zora_getv_EFGZ4_SR.F... -Compiling calc_zora_EFGZ4_SR.F... -Compiling zora_getv_EFGZ4_SO.F... -Compiling calc_zora_EFGZ4_SO.F... -Compiling dft_zora_NMR.F... -Compiling zora_getv_NMRCS_SR.F... -Compiling calc_zora_NMRCS_SR.F... -Compiling dft_zora_EPR.F... -dft_zora_rhos_so.F:746:15: - - 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) - | 2 -...... - 746 | & dbl_mb(k_efcc))) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_zora_rhos_so.F:851:49: - - 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_zora_EPR-NMR_tools.F... -Compiling zora_getv_EPR.F... -Compiling calc_zora_EPR.F... -dft_zora_utils_so.F:284:29: - - 283 | call ga_dgop(20166102, evals, noc, '+') - | 2 - 284 | call ga_dgop(20166103, ener_scal, 1, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_zora_utils.F:281:32: - - 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis - | 2 -...... - 281 | & mt_log,1,skip_csAOev)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_EPR.F:47:32: - - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 426 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_utils.F:213:72: - - 213 | scale_MO=scf_dbl - | ^ -Warning: 'scf_dbl' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_utils.F:44:44: - - 44 | double precision eval_scal,ener_scal,scf_dbl - | ^~~~~~~ -note: 'scf_dbl' was declared here -Compiling dft_zora_Hyperfine.F... -dft_zora_rhos.F:560:41: - - 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) - | 1 -...... - 618 | call ga_put(g_munu_rhoS,1,1,jlo,jhi,v,1) ! v --> g_munu_rhoS - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_zora_rhos.F:564:38: - - 553 | $ 1,efgz4atoms)) - | 2 -...... - 564 | $ efgz4atoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_rhos.F:570:41: - - 570 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) - | 1 -...... - 618 | call ga_put(g_munu_rhoS,1,1,jlo,jhi,v,1) ! v --> g_munu_rhoS - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_zora_rhos.F:368:19: - - 368 | call ga_zero(g_orbi) - | 1 -...... - 492 | call ga_zero(g_densZ4(ispin)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -dft_zora_rhos.F:369:18: - - 369 | call ga_put(g_orbi,1,nbf,iorb,iorb, - | 1 -...... - 618 | call ga_put(g_munu_rhoS,1,1,jlo,jhi,v,1) ! v --> g_munu_rhoS - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -dft_zora_rhos.F:373:27: - - 317 | & g_orb,g_orb,0.d00,g_dens_sf) - | 2 -...... - 373 | & g_orbj,g_orbi,0.d00,g_dens_sf) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -dft_zora_rhos.F:376:27: - - 376 | if (.not. ga_destroy(g_orbi)) call errquit( - | 1 -...... - 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -dft_zora_NMR.F:1086:37: - - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -...... - 1086 | $ giaoatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling zora_getv_HFine.F... -dft_zora_NMR.F:66:32: - - 66 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling calc_zora_HFine.F... -dft_zora_EPR.F:378:72: - - 378 | factor=(-0.25d0)*coeffpol*ppt - | ^ -Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_EPR.F:339:32: - - 339 | double precision toac(2),coeffpol,toscale - | ^~~~~~~~ -note: 'coeffpol' was declared here -Compiling zora_getv_sf.F... -dft_zora_rhos.F:487:15: - - 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) - | ^ -Warning: 'ipol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_rhos.F:453:21: - - 453 | integer ispin,ipol,iorb,porb,nbf - | ^~~~ -note: 'ipol' declared here -dft_zora_rhos.F:487:15: - - 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) - | ^ -Warning: 'noc1' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_rhos.F:458:15: - - 458 | integer noc1 ! Total # of occupied MOs - | ^~~~ -note: 'noc1' declared here -Compiling zora_getv_so.F... -zora_getv_sf.F:293:72: - - 293 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:28: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^~~~~~~~~~ -note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: - - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:28: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^~~~~~~~~~ -note: 'g_dens0[1]' was declared here -Compiling calc_EFG.F... -zora_getv_so.F:282:72: - - 282 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:28: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^~~~~~~~~~ -note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: - - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:28: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^~~~~~~~~~ -note: 'g_dens0[1]' was declared here -Compiling calc_zora_sf.F... -dft_zora_Hyperfine.F:1515:38: - - 1504 | $ 1,hfineatoms)) - | 2 -...... - 1515 | $ hfineatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... -dft_zora_Hyperfine.F:814:72: - - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:25: - - 782 | integer l_zetanuc,k_zetanuc - | ^~~~~~~~~ -note: 'k_zetanuc' declared here -dft_zora_EPR-NMR_tools.F:1572:37: - - 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) - | 2 -...... - 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -dft_zora_EPR-NMR_tools.F:1777:48: - - 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) - | 2 -...... - 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/zora' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/zora' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a dft_zora_utils.o dft_zora_utils_so.o dft_zora_rhos.o dft_zora_rhos_so.o gridNuclearPotential.o gridHartreePotential.o gridQpqPotential.o grid_moments.o zora_getv_EFGZ4_SR.o calc_zora_EFGZ4_SR.o zora_getv_EFGZ4_SO.o calc_zora_EFGZ4_SO.o dft_zora_NMR.o zora_getv_NMRCS_SR.o calc_zora_NMRCS_SR.o dft_zora_EPR.o dft_zora_EPR-NMR_tools.o zora_getv_EPR.o calc_zora_EPR.o dft_zora_Hyperfine.o zora_getv_HFine.o calc_zora_HFine.o zora_getv_sf.o zora_getv_so.o calc_EFG.o calc_zora_sf.o calc_zora_so.o calc_zora_facs.o get_ints_zora.o zora_recalc.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/zora' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/zora' -Making all in spec -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/spec' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/spec' -Compiling dft_vspec.F... -Compiling dft_vspec_so.F... -Compiling dft_xps.F... -Compiling dft_polfromsos.F... -dft_vspec.F:108:57: - - 75 | if (.not. rtdb_get(rtdb,'dft:write_vspec',mt_log,1,write_vspec)) - | 2 -...... - 108 | if (.not. rtdb_get(rtdb,'dft:nexcite_win',mt_int,1,nexcite_win)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/spec' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/spec' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a dft_vspec.o dft_vspec_so.o dft_xps.o dft_polfromsos.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/spec' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/spec' -Making all in rt_tddft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft' -Compiling rt_tddft.F... -Making all in matutils -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/matutils' -rt_tddft.F:60:9: - - 56 | & cam_exch)) cam_exch=.false. - | 2 -...... - 60 | & cam_omega)) cam_omega=0.d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling convert_d2z.F... -Compiling convert_z2d.F... -Compiling pack_buffer2ga.F... -Compiling pack_ga2buffer.F... -Compiling matutils.F... -Compiling dmat_io.F... -Compiling zmat_diag.F... -Compiling zmat_inv.F... -Compiling zmat_checksum.F... -Compiling zmat_spectral_range.F... -Compiling zmat_max_abs_elem.F... -Compiling zmat_compare.F... -zmat_checksum.F:44:72: - - 44 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_spectral_range.F:55:72: - - 55 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_max_abs_elem.F:47:72: - - 47 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -pack_ga2buffer.F:133:39: - - 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) - | 2 -...... - 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling elem_compare.F... -pack_buffer2ga.F:138:39: - - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) - | 2 -...... - 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -dmat_io.F:52:72: - - 52 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -dmat_io.F:154:72: - - 154 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling calc_array_partitioning.F... -zmat_inv.F:240:72: - - 240 | $ call errquit (pname//"size of ainv must match size of a") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_inv.F:62:72: - - 62 | $ call errquit (pname//"size of ainv must match size of a") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:591:72: - - 591 | $ call errquit (pname//"size of evecs must match size of mat") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:451:72: - - 451 | $ call errquit (pname//"size of evecs must match size of mat") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:66:72: - - 66 | $ call errquit (pname//"size of evecs must match size of mat") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:701:72: - - 701 | $ call errquit (pname//"size of evecs must match size of mat") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -matutils.F:458:72: - - 458 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_14' at (1) -matutils.F:489:42: - - 473 | call ga_put (g_a, i,i,i,i, one, 1) - | 2 -...... - 489 | call ga_put (g_a, i,i,i,i, zone, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -matutils.F:499:72: - - 499 | call errquit (pname//"unsupported data type") - | 1 -Warning: Missing actual argument for argument '_formal_14' at (1) -matutils.F:399:72: - - 399 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_14' at (1) -matutils.F:339:72: - - 339 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_14' at (1) -matutils.F:66:72: - - 66 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_14' at (1) -matutils.F:196:72: - - 196 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_14' at (1) -matutils.F:542:72: - - 542 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_14' at (1) -matutils.F:920:72: - - 920 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_14' at (1) -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/matutils' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a convert_d2z.o convert_z2d.o pack_buffer2ga.o pack_ga2buffer.o matutils.o dmat_io.o zmat_diag.o zmat_inv.o zmat_checksum.o zmat_spectral_range.o zmat_max_abs_elem.o zmat_compare.o elem_compare.o calc_array_partitioning.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/matutils' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/matutils' -Making all in rtutils -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/rtutils' -Compiling rt_tddft_header.F... -Compiling rt_tddft_debug.F... -Compiling rt_tddft_output.F... -Compiling rt_tddft_calc.F... -Compiling rt_tddft_movecs_gs.F... -Compiling rt_tddft_movecs_import.F... -Compiling rt_tddft_moocc.F... -Compiling rt_tddft_atpoint.F... -Compiling rt_tddft_snapshot.F... -Compiling rt_tddft_geom_mask.F... -Compiling rt_tddft_estimate_rem.F... -Compiling rt_tddft_vec_quad.F... -Compiling rt_tddft_excite.F... -rt_tddft_geom_mask.F:46:72: - - 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_geom_mask.F:61:72: - - 61 | $ call errquit (pname//"g_maskd must be dbl or dcpl",0,0) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_geom_mask.F:69:72: - - 69 | $ 0,0) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_geom_mask.F:73:72: - - 73 | $ 0,0) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_geom_mask.F:81:72: - - 81 | $ call errquit (pname//"bad ig: ", ig, 0) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_geom_mask.F:99:72: - - 99 | $ call errquit (pname//"failed to create fullre",0, GA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_geom_mask.F:103:72: - - 103 | $ call errquit (pname//"failed to create fullim",0, GA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_geom_mask.F:116:72: - - 116 | $ call errquit (pname//"failed to destroy fullre", 0,GA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_geom_mask.F:119:72: - - 119 | $ call errquit (pname//"failed to destroy fullim", 0,GA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_geom_mask.F:122:72: - - 122 | call errquit (pname//"bad data type for g_full",0,0) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -Compiling rt_tddft_checkpoint.F... -Compiling rt_tddft_zora_scale.F... -Compiling rt_tddft_project.F... -Compiling rt_tddft_zdens_tot_movecs.F... -Compiling rt_tddft_restart.F... -Compiling rt_tddft_mocap.F... -Compiling rt_tddft_calc_dip_contribs.F... -rt_tddft_restart.F:240:29: - - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 -...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_excite.F:80:35: - - 80 | call rt_tddft_update_fields (params, tt) - | 1 -Warning: Dummy argument 'params' with INTENT(IN) in variable definition context (actual argument to INTENT = OUT/INOUT) at (1) -Compiling rt_tddft_spatialcap.F... -rt_tddft_calc_dip_contribs.F:207:25: - - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 2 -...... - 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... -rt_tddft_complex_evals.F:246:29: - - 242 | call ga_brdcst(100001, diff, msglen, 0) - | 2 -...... - 246 | call ga_brdcst(100002, imax, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_spatial_potential.F:111:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 111 | $ mt_int, 3, nq)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_spatial_potential.F:115:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_spatial_potential.F:119:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/rtutils' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/rtutils' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/rtutils' -Making all in input -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/input' -Compiling rt_tddft_input_field.F... -Compiling rt_tddft_input_put_defaults.F... -Compiling rt_tddft_input_print.F... -Compiling rt_tddft_input_excite.F... -Compiling rt_tddft_input_tolerances.F... -Compiling rt_tddft_input_visualization.F... -Compiling rt_tddft_input_mocap.F... -Compiling rt_tddft_input_spatialcap.F... -Compiling rt_tddft_input.F... -rt_tddft_input_put_defaults.F:110:20: - - 63 | $ mt_log,1,.true.)) - | 2 -...... - 110 | $ mt_dbl,1,tol_zero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -rt_tddft_input_visualization.F:131:59: - - 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) - | 2 -...... - 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input_spatialcap.F:227:60: - - 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) - | 2 -...... - 227 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_active',mt_log,1,lactive)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input_spatialcap.F:235:58: - - 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) - | 2 -...... - 235 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmin',mt_dbl,3,qmin)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_input_spatialcap.F:239:58: - - 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) - | 2 -...... - 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_input_mocap.F:120:61: - - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 -...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input.F:136:22: - - 65 | $ mt_int,1,nfields)) - | 2 -...... - 136 | $ 1,use_dmat)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rt_tddft_input.F:373:72: - - 373 | call errquit (pname//"invalid propagator: "//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input.F:400:72: - - 400 | call errquit (pname//"BCH exp disabled"//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input.F:404:72: - - 404 | $ "invalid exponentiation method: "//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input_spatialcap.F:212:72: - - 212 | qmin(1) = qmin(1)*posconv - | ^ -Warning: 'posconv' may be used uninitialized [-Wmaybe-uninitialized] -rt_tddft_input_spatialcap.F:37:27: - - 37 | double precision :: posconv - | ^~~~~~~ -note: 'posconv' was declared here -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/input' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a rt_tddft_input_put_defaults.o rt_tddft_input_field.o rt_tddft_input_print.o rt_tddft_input_excite.o rt_tddft_input_tolerances.o rt_tddft_input_visualization.o rt_tddft_input_mocap.o rt_tddft_input_spatialcap.o rt_tddft_input.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/input' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/input' -Making all in init -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/init' -Compiling rt_tddft_init_coulcdfit.F... -Compiling rt_tddft_init_zora.F... -Compiling rt_tddft_init_fock2e.F... -Compiling rt_tddft_init_dip_quad_ints.F... -Compiling rt_tddft_init_geoms.F... -Compiling rt_tddft_init_rtdb.F... -Compiling rt_tddft_init_check_params.F... -Compiling rt_tddft_init_overlap_canorg.F... -Compiling rt_tddft_init_common.F... -Compiling rt_tddft_clean.F... -Compiling task_rt_tddft.F... -rt_tddft_init_rtdb.F:38:22: - - 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// - | 2 -...... - 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_init_common.F:79:22: - - 66 | $ mt_dbl, 1, local_d_conv)) then - | 2 -...... - 79 | $ mt_log, 1, dft_converged)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/init' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/init' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/init' -Making all in canorg -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/canorg' -Compiling canorg_init.F... -Compiling canorg_check.F... -Compiling canorg_clean.F... -Compiling canorg_trans.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/canorg' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a canorg_check.o canorg_init.o canorg_clean.o canorg_trans.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/canorg' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/canorg' -Making all in propagators -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/propagators' -Compiling exp_diag.F... -Compiling exp_pseries.F... -Compiling prop_euler.F... -Compiling prop_magnus_exp_bch.F... -Compiling prop_magnus_exp_bch_scaled.F... -Compiling prop_magnus_ord2_step.F... -Compiling prop_magnus_ord2_interpol.F... -Compiling prop_rk4.F... -exp_pseries.F:81:72: - - 81 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -exp_diag.F:66:72: - - 66 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/propagators' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a exp_diag.o exp_pseries.o prop_euler.o prop_magnus_exp_bch.o prop_magnus_exp_bch_scaled.o prop_magnus_ord2_interpol.o prop_magnus_ord2_step.o prop_rk4.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/propagators' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/propagators' -Making all in closedshell -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/closedshell' -Compiling zfock_cs_build.F... -Compiling zfock_cs_core.F... -Compiling zfock_cs_core_scalarzora.F... -Compiling zfock_cs_coulcdfit.F... -Compiling zfock_cs_coul_exchre.F... -Compiling zfock_cs_coul.F... -Compiling zfock_cs_dftxc.F... -Compiling zfock_cs_exch.F... -Compiling zfock_cs_exchim.F... -Compiling rt_tddft_cs_init.F... -Compiling rt_tddft_cs_confirm.F... -Compiling rt_tddft_cs_checkpoint.F... -Compiling rt_tddft_cs_prop.F... -Compiling rt_tddft_cs_restart.F... -Compiling rt_tddft_cs_tdfock.F... -rt_tddft_cs_restart.F:54:67: - - 50 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_it', mt_int, 1, it)) - | 2 -...... - 54 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_tt', mt_dbl, 1, tt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_cs_restart.F:164:67: - - 161 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_it",mt_int, 1, it)) - | 2 -...... - 164 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_tt",mt_dbl, 1, tt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/closedshell' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a zfock_cs_build.o zfock_cs_core.o zfock_cs_core_scalarzora.o zfock_cs_coulcdfit.o zfock_cs_coul_exchre.o zfock_cs_coul.o zfock_cs_dftxc.o zfock_cs_exch.o zfock_cs_exchim.o rt_tddft_cs_init.o rt_tddft_cs_confirm.o rt_tddft_cs_checkpoint.o rt_tddft_cs_restart.o rt_tddft_cs_prop.o rt_tddft_cs_tdfock.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/closedshell' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/closedshell' -Making all in openshell -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/openshell' -Compiling zfock_os_build.F... -Compiling zfock_os_core_scalarzora.F... -Compiling zfock_os_core.F... -Compiling zfock_os_coul.F... -Compiling zfock_os_coulcdfit.F... -Compiling zfock_os_exch.F... -Compiling zfock_os_dftxc.F... -Compiling rt_tddft_os_init.F... -Compiling rt_tddft_os_confirm.F... -Compiling rt_tddft_os_prop.F... -Compiling rt_tddft_os_tdfock.F... -Compiling rt_tddft_os_checkpoint.F... -Compiling rt_tddft_os_print.F... -Compiling rt_tddft_os_restart.F... -rt_tddft_os_restart.F:56:67: - - 52 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_it', mt_int, 1, it)) - | 2 -...... - 56 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_tt', mt_dbl, 1, tt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_os_restart.F:191:67: - - 188 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_it",mt_int, 1, it)) - | 2 -...... - 191 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_tt",mt_dbl, 1, tt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/openshell' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a zfock_os_build.o zfock_os_core.o zfock_os_core_scalarzora.o zfock_os_coul.o zfock_os_coulcdfit.o zfock_os_exch.o zfock_os_dftxc.o rt_tddft_os_init.o rt_tddft_os_confirm.o rt_tddft_os_prop.o rt_tddft_os_tdfock.o rt_tddft_os_checkpoint.o rt_tddft_os_print.o rt_tddft_os_restart.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/openshell' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/openshell' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a rt_tddft.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft' -Making all in libxc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/libxc' -Compiling nwchem_libxc_util.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/libxc' -Compiling nwchem_libxc_read.F... -nwchem_libxc_util.F:181:10: - - 157 | $ libxc_nfuncs)) - | 2 -...... - 181 | $ libxc_facts)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -nwchem_libxc_util.F:223:10: - - 199 | $ libxc_nfuncs)) - | 2 -...... - 223 | $ libxc_facts)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling nwchem_libxc_compute.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/libxc' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/libxc' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a nwchem_libxc_read.o nwchem_libxc_util.o nwchem_libxc_compute.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/libxc' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/libxc' -Making all in x2c -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/x2c' -Compiling x2c_getw_scalar.F... -Compiling calc_x2c_w_scalar.F... -Compiling x2c_getw_efg_scalar.F... -Compiling x2c_getw_moment_scalar.F... -Compiling calc_x2c_1e_scalar_ga.F... -Compiling calc_x2c_efg_scalar.F... -Compiling calc_x2c_moment_scalar.F... -Compiling calc_x2c_wmoment_scalar.F... -Compiling calc_x2c_wefg_scalar.F... -Compiling write_x2c_pc_dip.F... -Compiling calc_x2c_hfc_scalar.F... -Compiling read_x2c_pc_dip.F... -calc_x2c_efg_scalar.F:480:23: - - 176 | call ga_zero(g_efgint) - | 2 -...... - 480 | call ga_zero(g_P) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_efg_scalar.F:510:12: - - 392 | & g_temp,clo,chi) - | 2 -...... - 510 | & g_P,clo,chi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_efg_scalar.F:522:12: - - 392 | & g_temp,clo,chi) - | 2 -...... - 522 | & g_P,clo,chi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_efg_scalar.F:546:13: - - 391 | & g_efg, blo,bhi, - | 2 -...... - 546 | & g_P,blo,bhi, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_efg_scalar.F:576:29: - - 221 | if (.not. ga_destroy(g_temp)) call errquit - | 2 -...... - 576 | if (.not. ga_destroy(g_P)) call errquit - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_1e_scalar_ga.F:687:13: - - 687 | info = ga_cholesky('L', g_m, -1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -calc_x2c_hfc_scalar.F:227:72: - - 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_13' at (1) -Compiling x2c_utils.F... -Compiling x2c_scf.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/x2c' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a calc_x2c_w_scalar.o x2c_getw_scalar.o x2c_getw_efg_scalar.o x2c_getw_moment_scalar.o calc_x2c_1e_scalar_ga.o calc_x2c_efg_scalar.o calc_x2c_moment_scalar.o calc_x2c_wefg_scalar.o calc_x2c_wmoment_scalar.o calc_x2c_hfc_scalar.o write_x2c_pc_dip.o read_x2c_pc_dip.o x2c_utils.o x2c_scf.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/x2c' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/x2c' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a nwdft.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwdft.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft' -Making libraries in rimp2 -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2' -Compiling rimp2_v_e2.F... -Compiling mk_1d_shdist.F... -Compiling ga_by_shells.F... -Compiling xf3ci_step12.F... -Compiling xf3ci_step3.F... -Compiling xform_3cints.F... -Compiling occ_ranges.F... -Compiling rimp2_xf.F... -Compiling close_3ci.F... -Compiling open_3ci.F... -Compiling put_3cints.F... -Compiling get_3cints.F... -Compiling rimp2.F... -rimp2_v_e2.F:164:56: - - 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dgecop.F... -Compiling lnblnk.f... -Compiling max_v_diag.F... -Compiling rimp2_parm.F... -Compiling rimp2_timers.F... -rimp2_parm.F:31:20: - - 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) - | 2 -...... - 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pr_corr_map.F... -Compiling prog_report.F... -Compiling xf3ci_mem12.F... -Compiling iamax.f... -rimp2.F:130:54: - - 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling rimp2_e_mem.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2' -rimp2_e_mem.F:124:12: - - 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) - | 2 -...... - 124 | $ Mem_Avail, MA_ERR) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rimp2_denom.F... -Compiling sum_pairs.F... -Compiling xf3ci_s12a.F... -Compiling xf3ci_s12b.F... -Compiling eval_3ci.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/librimp2.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/librimp2.a rimp2_v_e2.o mk_1d_shdist.o ga_by_shells.o xf3ci_step12.o xf3ci_step3.o xform_3cints.o occ_ranges.o rimp2_xf.o close_3ci.o open_3ci.o put_3cints.o get_3cints.o rimp2.o dgecop.o lnblnk.o max_v_diag.o rimp2_parm.o rimp2_timers.o pr_corr_map.o prog_report.o xf3ci_mem12.o iamax.o rimp2_e_mem.o rimp2_denom.o sum_pairs.o xf3ci_s12a.o xf3ci_s12b.o eval_3ci.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/librimp2.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/librimp2.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/librimp2.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2' -Making libraries in stepper -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper' -Compiling stpr_cheker.F... -Compiling stpr_chkhess.F... -Compiling stpr_clnstp.F... -Compiling stpr_cneed.f... -Compiling stpr_cross.f... -Compiling stpr_driver.F... -Compiling stpr_formup.F... -Compiling stpr_gmass.f... -Compiling stpr_fndmde.F... -Compiling stpr_hesupd.F... -Compiling stpr_hmass.f... -Compiling stpr_inihes.F... -stpr_chkhess.F:31:10: - - 31 | IF (LSYM) THEN - | ^ -Warning: 'lsym' may be used uninitialized [-Wmaybe-uninitialized] -stpr_chkhess.F:11:15: - - 11 | LOGICAL LSYM - | ^~~~ -note: 'lsym' was declared here -Compiling stpr_face.F... -Compiling stpr_locate.f... -Compiling stpr_matout.f... -Compiling stpr_mgeom.f... -Compiling stpr_mkstep.F... -Compiling stpr_mktri.f... -Compiling stpr_output.F... -Compiling stpr_place.F... -Compiling stpr_pmat.f... -Compiling stpr_prntpd.f... -Compiling stpr_projec.f... -Compiling stpr_putbck.f... -Compiling stpr_readsq.F... -stpr_face.F:13:61: - - 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) - | 1 -...... - 484 | if (.not.rtdb_get(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -stpr_face.F:454:62: - - 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) - | 2 -...... - 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling stpr_save.F... -Compiling stpr_setmass.f... -Compiling stpr_stepcor.F... -Compiling stpr_stepper.f... -Compiling stpr_sumstc.F... -Compiling stpr_tprntd.f... -Compiling stpr_uprcase.f... -Compiling stpr_wlkchk.F... -Compiling stpr_wrtsq.F... -Compiling stpr_walk.F... -Compiling stpr_datestp.f... -Compiling distang.F... -Compiling stpr_gh_at.F... -Compiling stpr_gen_aux.F... -Compiling stpr_filenames.F... -Compiling stepper_inp.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper' -stpr_walk.F:176:14: - - 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) - | 2 -...... - 176 | $ okeepgeom)) okeepgeom = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -stpr_gh_at.F:244:72: - - 244 | & ('stpr_gen_hess_at: reference point energy+grad failed',7) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -stpr_gh_at.F:371:26: - - 86 | & numerical_single)) then - | 2 -...... - 371 | & rank_hess,dbl_mb(k_gradm))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -stpr_gen_aux.F:284:72: - - 284 | end - | ^ -Warning: '__result_stpr_check_genat_res' may be used uninitialized [-Wmaybe-uninitialized] -stpr_gen_aux.F:216:47: - - 216 | logical function stpr_check_genat_restart( - | ^ -note: '__result_stpr_check_genat_res' was declared here -stpr_gh_at.F:874:12: - - 874 | if (ogeom_aliased) then - | ^ -Warning: 'ogeom_aliased' may be used uninitialized [-Wmaybe-uninitialized] -stpr_gh_at.F:59:15: - - 59 | logical ogeom_aliased - | ^~~~~~~~~~~~~ -note: 'ogeom_aliased' was declared here -stpr_gh_at.F:729:72: - - 729 | time_taskg = int(1.2d00*(time_taskg1 + time_taskg2)) - | ^ -Warning: 'time_taskg1' may be used uninitialized [-Wmaybe-uninitialized] -stpr_gh_at.F:62:24: - - 62 | double precision time_taskg1, time_taskg2 - | ^~~~~~~~~~~ -note: 'time_taskg1' was declared here -stpr_gh_at.F:729:72: - - 729 | time_taskg = int(1.2d00*(time_taskg1 + time_taskg2)) - | ^ -Warning: 'time_taskg2' may be used uninitialized [-Wmaybe-uninitialized] -stpr_gh_at.F:62:37: - - 62 | double precision time_taskg1, time_taskg2 - | ^~~~~~~~~~~ -note: 'time_taskg2' was declared here -Compiling stpr_partit.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libstepper.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libstepper.a stpr_cheker.o stpr_chkhess.o stpr_clnstp.o stpr_cneed.o stpr_cross.o stpr_driver.o stpr_fndmde.o stpr_formup.o stpr_gmass.o stpr_hesupd.o stpr_hmass.o stpr_inihes.o stpr_face.o stpr_locate.o stpr_matout.o stpr_mgeom.o stpr_mkstep.o stpr_mktri.o stpr_output.o stpr_place.o stpr_pmat.o stpr_prntpd.o stpr_projec.o stpr_putbck.o stpr_readsq.o stpr_save.o stpr_setmass.o stpr_stepcor.o stpr_stepper.o stpr_sumstc.o stpr_tprntd.o stpr_uprcase.o stpr_wlkchk.o stpr_wrtsq.o stpr_walk.o stpr_datestp.o distang.o stpr_gh_at.o stpr_gen_aux.o stpr_filenames.o stepper_inp.o stpr_partit.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libstepper.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libstepper.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libstepper.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper' -Making libraries in driver -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' -Compiling oniom.F... -Compiling lbfgs.F... -Compiling opt_drv.F... -Compiling lbfgs-b.F... -Compiling lbfgs-b_driver.F... -Compiling lbfgs_driver.F... -Compiling lbfgs_utils.F... -Compiling socket_driver.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' -lbfgs_driver.F:86:57: - - 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) - | 2 -...... - 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -lbfgs-b_driver.F:126:58: - - 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) - | 2 -...... - 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -socket_driver.F:161:42: - - 132 | call util_talker_read(sock,msg,12) - | 2 -...... - 161 | call util_talker_read(sock,unita,n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -socket_driver.F:201:43: - - 154 | call util_talker_write(sock,statebuffer,12) - | 2 -...... - 201 | call util_talker_write(sock,energy,8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -lbfgs-b_driver.F:578:72: - - 578 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_12' at (1) -lbfgs-b.F:4127:50: - - 4125 | do 30 j = 2, n - | 2 - 4126 | temp = -b(j-1) - 4127 | call yaxpy(n-j+1,temp,t(j,j-1),1,b(j),1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -lbfgs-b.F:4128:17: - - 4125 | do 30 j = 2, n - | 2 -...... - 4128 | b(j) = b(j)/t(j,j) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -lbfgs-b.F:4128:24: - - 4125 | do 30 j = 2, n - | 2 -...... - 4128 | b(j) = b(j)/t(j,j) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -lbfgs-b.F:4128:31: - - 4125 | do 30 j = 2, n - | 2 -...... - 4128 | b(j) = b(j)/t(j,j) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -lbfgs-b.F:4166:17: - - 4165 | do 120 j = 2, n - | 2 - 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -lbfgs-b.F:4166:24: - - 4165 | do 120 j = 2, n - | 2 - 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -lbfgs-b.F:4166:42: - - 4165 | do 120 j = 2, n - | 2 - 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -lbfgs-b.F:4167:17: - - 4165 | do 120 j = 2, n - | 2 - 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) - 4167 | b(j) = b(j)/t(j,j) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -lbfgs-b.F:4167:24: - - 4165 | do 120 j = 2, n - | 2 - 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) - 4167 | b(j) = b(j)/t(j,j) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -lbfgs-b.F:4167:31: - - 4165 | do 120 j = 2, n - | 2 - 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) - 4167 | b(j) = b(j)/t(j,j) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -oniom.F:186:11: - - 88 | $ usesymmol)) usesymmol=.false. - | 2 -...... - 186 | $ model_nat)) call errquit('oniom: model_nat?',0, RTDB_ERR) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -oniom.F:598:54: - - 120 | $ int_mb(k_actlist))) call errquit - | 2 -...... - 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -lbfgs-b.F:3121:39: - - 3121 | integer pointr,m2,col2,ibd,jy,js,i,j,k - | ^~~ -Warning: 'ibd' may be used uninitialized [-Wmaybe-uninitialized] -opt_drv.F:2504:57: - - 2504 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) - | 1 -...... - 2545 | if (.not. rtdb_get(rtdb,'driver:newbandbi', mt_log, 1, newbandbi)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -opt_drv.F:3495:23: - - 3494 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) - | 2 - 3495 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -opt_drv.F:1975:23: - - 1975 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -...... - 3494 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -opt_drv.F:956:26: - - 956 | 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0) - | 1 -...... - 3494 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -lbfgs-b.F:1464:72: - - 1464 | t(nbreak) = tl/(-neggi) - | ^ -Warning: 'tl' may be used uninitialized [-Wmaybe-uninitialized] -lbfgs-b.F:1392:27: - - 1392 | + tu,tl,wmc,wmp,wmw,ydot,tj,tj0,neggi,sbgnrm - | ^~ -note: 'tl' was declared here -lbfgs-b.F:1392:24: - - 1392 | + tu,tl,wmc,wmp,wmw,ydot,tj,tj0,neggi,sbgnrm - | ^~ -Warning: 'tu' may be used uninitialized [-Wmaybe-uninitialized] -Compiling driver_input.F... -driver_input.F:61:60: - - 40 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) - | 2 -...... - 61 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' -opt_drv.F:4348:72: - - 4348 | RX = (RXI + ix*amatangs(1,1)+iy*amatangs(1,2)+iz*amatangs(1,3)) - | ^ -Warning: 'lowx' may be used uninitialized [-Wmaybe-uninitialized] -opt_drv.F:4238:15: - - 4238 | integer lowx,highx,lowy,highy,lowz,highz - | ^~~~ -note: 'lowx' was declared here -opt_drv.F:4348:72: - - 4348 | RX = (RXI + ix*amatangs(1,1)+iy*amatangs(1,2)+iz*amatangs(1,3)) - | ^ -Warning: 'lowy' may be used uninitialized [-Wmaybe-uninitialized] -opt_drv.F:4238:26: - - 4238 | integer lowx,highx,lowy,highy,lowz,highz - | ^~~~ -note: 'lowy' was declared here -opt_drv.F:4348:72: - - 4348 | RX = (RXI + ix*amatangs(1,1)+iy*amatangs(1,2)+iz*amatangs(1,3)) - | ^ -Warning: 'lowz' may be used uninitialized [-Wmaybe-uninitialized] -opt_drv.F:4238:37: - - 4238 | integer lowx,highx,lowy,highy,lowz,highz - | ^~~~ -note: 'lowz' was declared here -opt_drv.F:2830:72: - - 2830 | work(i3+1,k) = xx - | ^ -Warning: 'xx' may be used uninitialized [-Wmaybe-uninitialized] -opt_drv.F:2780:46: - - 2780 | double precision centroid(3), x, y, z, xx, yy, zz, fx - | ^~ -note: 'xx' was declared here -opt_drv.F:2831:72: - - 2831 | work(i3+2,k) = yy - | ^ -Warning: 'yy' may be used uninitialized [-Wmaybe-uninitialized] -opt_drv.F:2780:50: - - 2780 | double precision centroid(3), x, y, z, xx, yy, zz, fx - | ^~ -note: 'yy' was declared here -opt_drv.F:2832:72: - - 2832 | work(i3+3,k) = zz - | ^ -Warning: 'zz' may be used uninitialized [-Wmaybe-uninitialized] -opt_drv.F:2780:54: - - 2780 | double precision centroid(3), x, y, z, xx, yy, zz, fx - | ^~ -note: 'zz' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdriver.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdriver.a opt_drv.o oniom.o lbfgs.o lbfgs-b.o lbfgs-b_driver.o lbfgs_driver.o lbfgs_utils.o socket_driver.o driver_input.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdriver.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdriver.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdriver.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' -Making libraries in optim -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim' -Making all in deloc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/deloc' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/deloc' -Compiling deloc_driver.F... -Compiling deloc.F... -Compiling deloc_utils.F... -deloc_driver.F:140:57: - - 105 | if(.not.rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) - | 2 -...... - 140 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/deloc' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/deloc' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a deloc_driver.o deloc.o deloc_utils.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/deloc' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/deloc' -Making all in mepgs -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/mepgs' -Compiling mepgs_drv.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/mepgs' -mepgs_drv.F:2728:11: - - 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -...... - 2728 | $ gx)) call errquit('gsopt: could not get gradient',0,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mepgs_drv.F:2334:50: - - 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -...... - 2334 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -mepgs_drv.F:3007:23: - - 3006 | call ga_brdcst(1,ds,8*nvar,0) - | 2 - 3007 | call ga_brdcst(2,alpha,8,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mepgs_drv.F:1702:26: - - 1702 | 40 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0) - | 1 -...... - 3006 | call ga_brdcst(1,ds,8*nvar,0) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -mepgs_drv.F:453:58: - - 453 | $ call errquit('mepgs_energy_step: coordinates?', string, - | 1 -...... - 1019 | & call errquit('hnd_opt: geom_create?', 911, GEOM_ERR) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -mepgs_drv.F:3287:58: - - 3219 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling mepgs_input.F... -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -mepgs_drv.F:2299:72: - - 2299 | work(i3+1,k) = mass*xx - | ^ -Warning: 'xx' may be used uninitialized [-Wmaybe-uninitialized] -mepgs_drv.F:2237:46: - - 2237 | double precision centroid(3), x, y, z, xx, yy, zz, fx - | ^~ -note: 'xx' was declared here -mepgs_drv.F:2300:72: - - 2300 | work(i3+2,k) = mass*yy - | ^ -Warning: 'yy' may be used uninitialized [-Wmaybe-uninitialized] -mepgs_drv.F:2237:50: - - 2237 | double precision centroid(3), x, y, z, xx, yy, zz, fx - | ^~ -note: 'yy' was declared here -mepgs_drv.F:2301:72: - - 2301 | work(i3+3,k) = mass*zz - | ^ -Warning: 'zz' may be used uninitialized [-Wmaybe-uninitialized] -mepgs_drv.F:2237:54: - - 2237 | double precision centroid(3), x, y, z, xx, yy, zz, fx - | ^~ -note: 'zz' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/mepgs' -mepgs_drv.F:3106:72: - - 3106 | itlamb = lower + 1.0d-5 - | ^ -Warning: 'lower' may be used uninitialized [-Wmaybe-uninitialized] -mepgs_drv.F:3087:54: - - 3087 | double precision check,dfn,dx,fn,itlamb,lambda,lower,upper - | ^~~~~ -note: 'lower' was declared here -mepgs_drv.F:2916:10: - - 2916 | if (abs(gc(lowest)).lt.1.d-10) then - | ^ -Warning: 'lowest' may be used uninitialized [-Wmaybe-uninitialized] -mepgs_drv.F:2804:21: - - 2804 | integer iact, lowest - | ^~~~~~ -note: 'lowest' was declared here -mepgs_drv.F:54:72: - - 54 | energy = energyts - | ^ -Warning: 'energyts' may be used uninitialized [-Wmaybe-uninitialized] -mepgs_drv.F:21:24: - - 21 | double precision energyts - | ^~~~~~~~ -note: 'energyts' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/mepgs' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a mepgs_drv.o mepgs_input.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/mepgs' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/mepgs' -Making all in tropt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' -Compiling tropt_drv.F... -tropt_drv.F:2288:11: - - 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) - | 2 -...... - 2288 | $ gx)) call errquit('tropt: could not get gradient',0,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tropt_drv.F:2812:23: - - 2811 | call ga_brdcst(1,ds,8*nvar,0) - | 2 - 2812 | call ga_brdcst(2,alpha,8,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tropt_drv.F:1757:26: - - 1757 | call ga_brdcst(1001,tropt_converged,ma_sizeof(mt_log,1,mt_byte),0) - | 1 -...... - 2811 | call ga_brdcst(1,ds,8*nvar,0) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling tropt_input.F... -tropt_drv.F:1833:72: - - 1833 | work(i3+1,k) = xx - | ^ -Warning: 'xx' may be used uninitialized [-Wmaybe-uninitialized] -tropt_drv.F:1784:46: - - 1784 | double precision centroid(3), x, y, z, xx, yy, zz, fx - | ^~ -note: 'xx' was declared here -tropt_input.F:48:59: - - 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tropt_drv.F:1834:72: - - 1834 | work(i3+2,k) = yy - | ^ -Warning: 'yy' may be used uninitialized [-Wmaybe-uninitialized] -tropt_drv.F:1784:50: - - 1784 | double precision centroid(3), x, y, z, xx, yy, zz, fx - | ^~ -note: 'yy' was declared here -tropt_drv.F:1835:72: - - 1835 | work(i3+3,k) = zz - | ^ -Warning: 'zz' may be used uninitialized [-Wmaybe-uninitialized] -tropt_drv.F:1784:54: - - 1784 | double precision centroid(3), x, y, z, xx, yy, zz, fx - | ^~ -note: 'zz' was declared here -tropt_drv.F:3142:72: - - 3142 | lower = max(tmp1,tmp2) - | ^ -Warning: 'tmp1' may be used uninitialized [-Wmaybe-uninitialized] -tropt_drv.F:3036:24: - - 3036 | double precision tmp1,tmp2 - | ^~~~ -note: 'tmp1' was declared here -tropt_drv.F:3142:72: - - 3142 | lower = max(tmp1,tmp2) - | ^ -Warning: 'tmp2' may be used uninitialized [-Wmaybe-uninitialized] -tropt_drv.F:3036:29: - - 3036 | double precision tmp1,tmp2 - | ^~~~ -note: 'tmp2' was declared here -tropt_drv.F:2697:14: - - 2697 | if (eigval(hfollow).gt.-eigval(bmin)) lambda = eigval(lowest) - | ^ -Warning: 'bmin' may be used uninitialized [-Wmaybe-uninitialized] -tropt_drv.F:2504:21: - - 2504 | integer iact, bmin, lowest, nneg - | ^~~~ -note: 'bmin' was declared here -tropt_drv.F:2691:10: - - 2691 | if (abs(gv(lowest)).lt.1.e-8) then - | ^ -Warning: 'lowest' may be used uninitialized [-Wmaybe-uninitialized] -tropt_drv.F:2504:27: - - 2504 | integer iact, bmin, lowest, nneg - | ^~~~~~ -note: 'lowest' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a tropt_drv.o tropt_input.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' -Making all in neb -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/neb' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/neb' -Compiling neb_input.F... -Compiling neb_drv.F... -Compiling neb_utils.F... -Compiling bead_list.F... -neb_drv.F:96:50: - - 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) - | 2 -...... - 96 | if (.not.rtdb_get(rtdb,'neb:steps',mt_int,1,nebsteps)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -neb_drv.F:986:54: - - 781 | if (.not.rtdb_put(rtdb,'neb:print_count',mt_int,1,print_count)) - | 2 -...... - 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -neb_input.F:82:55: - - 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) - | 2 -...... - 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -neb_utils.F:863:54: - - 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) - | 2 -...... - 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -bead_list.F:1449:59: - - 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) - | 2 -...... - 1449 | if (.not.rtdb_get(bead_rtdb,'includestress',mt_log,1,ostress)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -bead_list.F:472:54: - - 467 | if(.not.rtdb_put(bead_rtdb,"scf:converged",mt_log,1,.false.)) - | 2 -...... - 472 | if(.not.rtdb_put(bead_rtdb,"neb:ibead",mt_int,1,i)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/neb' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/neb' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a neb_input.o neb_drv.o neb_utils.o bead_list.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/neb' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/neb' -Making all in string -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/string' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/string' -Compiling string.F... -Compiling string_parallel.F... -Compiling string_input.F... -string_input.F:72:14: - - 48 | if (.not. rtdb_put(rtdb,'string:tol',mt_dbl,1,tol)) - | 2 -...... - 72 | $ nbeads)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -string_parallel.F:110:56: - - 107 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 -...... - 110 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -string_parallel.F:382:55: - - 368 | if (.not.rtdb_get(rtdb,"task:ignore",mt_log,1,ignore)) - | 2 -...... - 382 | if (.not. rtdb_get(rtdb,'task:energy',mt_dbl,1,energy(mybead))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -string.F:487:58: - - 483 | if (.not. rtdb_get(rtdb, 'string:linopt', mt_log,1,linopt)) - | 2 -...... - 487 | if (.not. rtdb_get(rtdb,'string:pathguess',mt_int,1,pathguess)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -string.F:1819:33: - - 614 | call ycopy(ng,coords,1,coords_old,1) - | 2 -...... - 1819 | call ycopy(3*natoms*nbeads,0.0d0,0,dVdx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -string.F:1852:59: - - 876 | > mt_int,1,print_count)) - | 2 -...... - 1852 | if(.not.rtdb_put(rtdb,"scf:converged",mt_log,1,.false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/string' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/string' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a string.o string_parallel.o string_input.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/liboptim.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/string' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/string' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim' -Making libraries in cphf -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cphf' -Compiling cphf.F... -Compiling cphf_solve.F... -Compiling cphf_poliz.F... -Compiling cphf_solve2.F... -Compiling cphf_solve3.F... -Compiling cphf_solve4.F... -cphf_poliz.F:133:52: - - 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) - | 2 -...... - 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cphf_solve.F:156:11: - - 152 | $ lshift)) lshift=0.0d0 - | 2 -...... - 156 | $ max_precond_iter)) max_precond_iter = 100 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve.F:198:61: - - 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve4.F:153:11: - - 151 | $ precond_tol)) precond_tol=1d-4 - | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:206:61: - - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve2.F:166:11: - - 159 | $ lshift)) lshift=0.0 - | 2 -...... - 166 | $ maxiter)) maxiter = 50 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve2.F:238:61: - - 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve3.F:227:11: - - 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 2 -...... - 227 | $ precond_tol)) precond_tol=1d-4 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cphf_solve3.F:342:61: - - 339 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 342 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cphf' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcphf.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcphf.a cphf.o cphf_poliz.o cphf_solve.o cphf_solve2.o cphf_solve3.o cphf_solve4.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcphf.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcphf.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcphf.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cphf' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cphf' -Making libraries in ccsd -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccsd' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccsd' -Compiling ccden_driver.F... -Compiling ccden_interm2.F... -Compiling ccsd_driver.F... -Compiling ccden_1pdm.F... -Compiling ccsd_sortmo.F... -Compiling geaxpy.F... -Compiling ccden_2pdma.F... -Compiling ccden_2pdmb.F... -Compiling ccsd_mktau_ga.F... -Compiling ccden_interm4.F... -Compiling aoccsd2.F... -Compiling ccsd_itm.F... -Compiling ccsd_itm_omp.F... -Compiling ccsd_t2pm.F... -Compiling ccsd_pampt2.F... -ccsd_driver.F:357:57: - - 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) - | 2 -...... - 357 | If ( .NOT. RTDB_Get(RTDB, 'scf:energy', MT_Dbl, 1, RefEner) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_driver.F:384:20: - - 132 | $ occ_frozen)) - | 2 -...... - 384 | $ MT_Dbl, 1, EMP2) ) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoccsd2.F:327:11: - - 324 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) - | 2 -...... - 327 | A ccsd_omp_threads)) ccsd_omp_threads=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_pampt3.F... -Compiling ccsd_idx1.F... -Compiling ccsd_idx2.F... -Compiling ccsd_idx34.F... -ccsd_t2pm.F:436:38: - - 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 436 | if (eaf_read(sxy_hl,faddr,ival,intsize).ne.0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ccsd_t2pm.F:448:38: - - 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 448 | if (eaf_read(sxy_hl,faddr,eri1,blocksize).ne.0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_t2pm.F:596:48: - - 504 | if (eaf_write(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_tengy.F... -Compiling ccsd_trpdrv.F... -Compiling ccsd_trpdrv_omp.F... -Compiling ccsd_trpdrv_omp_mixprec.F... -Compiling ccsd.F... -Compiling moints_trp.F... -Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -ccsd_get_param.F:21:22: - - 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. - | 2 - 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', - 21 | $ MT_INT, 1, maxit)) maxit = 20 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_iterdrv2.F... -moints_trp.F:136:72: - - 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd_mktask.F... -moints_trp.F:141:72: - - 141 | $ call errquit('moints_trp: cannot get basis info',0,BASIS_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:159:72: - - 159 | $ call errquit('moints_trp: no memory for syms?',0, MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:162:72: - - 162 | $ call errquit('moints_trp: cannot ga_create tmp',0, GA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:169:72: - - 169 | $ call errquit('cannot destroy tmp',0, GA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:172:72: - - 172 | & UNKNOWN_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:206:72: - - 206 | & MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:232:72: - - 232 | & MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:272:72: - - 272 | $ call errquit('moints_trp: push ssbb',n_ssbb,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:293:72: - - 293 | $ call errquit('moints_trp: push buf',max2e,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:296:72: - - 296 | $ call errquit('moints_trp: push scr',mem2,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:309:72: - - 309 | $ call errquit('moints_trp: pop iscr',l_iscr,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:311:72: - - 311 | $ call errquit('moints_trp: pop eri',l_eri,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:315:72: - - 315 | $ call errquit('moints_trp: push hlp',n_hlp,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:322:72: - - 322 | $ MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:337:72: - - 337 | $ MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:349:72: - - 349 | $ call errquit('moints_trp: pop hlp',l_hlp,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:355:72: - - 355 | $ call errquit('moints_trp: pop ssbb',l_ssbb,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:359:72: - - 359 | $ call errquit('moints_trp: push hlp',n_hlp,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:365:72: - - 365 | $ call errquit('moints_trp: push hlp2',n_hlp2,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:377:72: - - 377 | $ call errquit('moints_trp: pop hlp2',l_hlp2,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:384:72: - - 384 | $ call errquit('moints_trp: push hlp3',n_hlp3,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:393:72: - - 393 | $ call errquit('moints_trp: pop hlp3',l_hlp3,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:410:72: - - 410 | $ call errquit('moints_trp: pop hlp',l_hlp,MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:422:72: - - 422 | $ call errquit('moints_trp: failed to pop', l_shmap, MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:450:72: - - 450 | $ call errquit('moints_trp: pop hlp', l_hlp, MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -moints_trp.F:453:72: - - 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -ccsd_iterdrv2.F:173:60: - - 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) - | 2 -...... - 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ccsd_iterdrv2.F:243:60: - - 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 2 -...... - 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling ccsd_mkt2.F... -Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... -Compiling ccsd_rdtrpo.F... -Compiling qstat.F... -Compiling cputime.F... -qstat.F:182:34: - - 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') - | 2 -...... - 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rddcom.F... -Compiling ccsd_input.F... -ccsd_input.F:71:57: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 71 | if (.not. rtdb_put(rtdb, 'ccsd:thresh', mt_dbl, 1, convi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_input.F:106:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 106 | $ IList)) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ccsd_input.F:114:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 114 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ccsd_input.F:122:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 122 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ccsd_input.F:130:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 130 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ccsd_input.F:138:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 138 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ccsd_input.F:146:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 146 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ccsd_input.F:154:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ccsd_graddrv.F... -Compiling ccsd_zvecs.F... -Compiling ccsd_pzamp.F... -Compiling ccsd_zsig1.F... -Compiling ccsd_zsig2.F... -Compiling ccsd_z2pm.F... -Compiling ccsd_tzinta.F... -Compiling ccsd_tzintb.F... -Compiling ccsd_mem.F... -Compiling ccsd_pstat.F... -Compiling convert_single_double.F... -Compiling ccsd_aosig.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccsd' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libccsd.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libccsd.a ccden_driver.o ccden_interm2.o ccden_1pdm.o ccsd_driver.o ccsd_sortmo.o geaxpy.o ccden_2pdma.o ccden_2pdmb.o ccsd_mktau_ga.o ccden_interm4.o aoccsd2.o ccsd_itm.o ccsd_itm_omp.o ccsd_t2pm.o ccsd_pampt2.o ccsd_pampt3.o ccsd_idx1.o ccsd_idx2.o ccsd_idx34.o ccsd_tengy.o ccsd_trpdrv.o ccsd_trpdrv_omp.o ccsd_trpdrv_omp_mixprec.o moints_trp.o ccsd.o ccsd_aux.o ccsd_get_param.o ccsd_iterdrv2.o ccsd_mktask.o ccsd_mkt2.o ccsd_pdiis.o ccsd_trpmo.o ccsd_rdtrpo.o qstat.o cputime.o rddcom.o ccsd_input.o ccsd_graddrv.o ccsd_zvecs.o ccsd_pzamp.o ccsd_zsig1.o ccsd_zsig2.o ccsd_z2pm.o ccsd_tzinta.o ccsd_tzintb.o ccsd_mem.o ccsd_pstat.o convert_single_double.o ccsd_aosig.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libccsd.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libccsd.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libccsd.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccsd' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccsd' -Making libraries in vib -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vib' -Compiling vib_bcalc.F... -Compiling vib_bend.F... -Compiling vib_bstr.F... -Compiling vib_cebdab.F... -Compiling vib_chkhess.F... -Compiling vib_clean.F... -Compiling vib_cross.F... -Compiling vib_dsquar.F... -Compiling vib_dtrngl.F... -Compiling vib_eckart.F... -Compiling vib_gtors.F... -Compiling vib_hmass.F... -Compiling vib_libe.F... -Compiling vib_nmass.F... -Compiling vib_prdata.F... -Compiling vib_prntpd.F... -Compiling vib_rdinp.F... -Compiling vib_setup.F... -Compiling vib_tors.F... -Compiling vib_transp.F... -Compiling vib_vib.F... -Compiling vib_wmatrix.F... -vib_rdinp.F:95:44: - - 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then - | 2 -...... - 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling vib_wrtfreq.F... -Compiling vib_zmatin.F... -Compiling vib_intense.F... -Compiling vib_istep.F... -Compiling vib_thermo.F... -Compiling vib_phonon.F... -Compiling vib_input.F... -Compiling vib_zone_input.F... -vib_wrtfreq.F:199:50: - - 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) - | 2 -...... - 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vib' -vib_istep.F:252:33: - - 248 | & mt_dbl,1,step_size)) then - | 2 -...... - 252 | & mt_log,1,overwrite_files)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -vib_input.F:70:51: - - 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) - | 2 -...... - 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -vib_zone_input.F:138:26: - - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 -...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vib_phonon.F:1127:30: - - 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) - | 2 - 1126 | call jheev('N','U',nion3,dmat,nion3,wp,work,lwork,rwork,ierr) - 1127 | call yscal(nion3,1.0d-6,wp,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -vib_phonon.F:53:52: - - 53 | if (.not.rtdb_get(rtdb,'vib:animate',mt_log,1,animate)) - | 1 -...... - 584 | if(.not. rtdb_get(rtdb,'vib:scalefreq',MT_DBL,1,scalefreq)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -vib_phonon.F:156:72: - - 156 | > hess,dbl_mb(hessadjust(1))) - | 1 -Warning: Type mismatch in argument 'w1' at (1); passed COMPLEX(8) to REAL(8) -vib_phonon.F:1076:39: - - 1076 | real*8 dx,dy,dz,x,y,z,d2,d2min,qrmin,fac - | ^~~~~ -Warning: 'qrmin' may be used uninitialized [-Wmaybe-uninitialized] -vib_phonon.F:297:72: - - 297 | > +(kq(3)-kold(3))**2) - | ^ -Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -vib_phonon.F:33:48: - - 33 | real*8 xx,yy,zz,xxx,yyy,zzz,ks(3),kq(3),kold(3),pathlength,dist - | ^~~~~~~ -note: 'kold[2]' was declared here -vib_phonon.F:297:72: - - 297 | > +(kq(3)-kold(3))**2) - | ^ -Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -vib_phonon.F:33:48: - - 33 | real*8 xx,yy,zz,xxx,yyy,zzz,ks(3),kq(3),kold(3),pathlength,dist - | ^~~~~~~ -note: 'kold[0]' was declared here -vib_phonon.F:297:72: - - 297 | > +(kq(3)-kold(3))**2) - | ^ -Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -vib_phonon.F:33:48: - - 33 | real*8 xx,yy,zz,xxx,yyy,zzz,ks(3),kq(3),kold(3),pathlength,dist - | ^~~~~~~ -note: 'kold[1]' was declared here -Compiling vib_callg.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vib' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vib' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libvib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libvib.a vib_bcalc.o vib_bend.o vib_bstr.o vib_cebdab.o vib_chkhess.o vib_clean.o vib_cross.o vib_dsquar.o vib_dtrngl.o vib_eckart.o vib_gtors.o vib_hmass.o vib_libe.o vib_nmass.o vib_prdata.o vib_prntpd.o vib_rdinp.o vib_setup.o vib_tors.o vib_transp.o vib_vib.o vib_wmatrix.o vib_wrtfreq.o vib_zmatin.o vib_intense.o vib_istep.o vib_thermo.o vib_phonon.o vib_zone_input.o vib_input.o vib_callg.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libvib.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libvib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libvib.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vib' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vib' -Making libraries in mcscf -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf' -Compiling mcscf.F... -Compiling mcscf_b.F... -Compiling mcscf_aux.F... -Compiling mcscf_ci.F... -Compiling mcscf_etr.F... -Compiling mcscf_fcore.F... -Compiling mcscf_fock.F... -Compiling mcscf_hdiag.F... -Compiling mcscf_ohv.F... -Compiling mcscf_ohv2e.F... -Compiling mcscf_ohv1e.F... -Compiling mcscf_ohvao.F... -Compiling mcscf_ohvmo.F... -Compiling mcscf_orb.F... -Compiling mcscf_prcnd.F... -mcscf_ci.F:158:59: - - 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) - | 2 -...... - 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mcscf_b.F:222:52: - - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -...... - 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_b.F:97:51: - - 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) - | 1 -...... - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling mcscf_debug.F... -mcscf.F:843:52: - - 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) - | 1 -...... - 891 | if (.not.rtdb_get(rtdb,'mcscf:prof',MT_LOG,1,omcscfprof)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mcscf.F:863:60: - - 863 | if (.not. rtdb_put(rtdb, 'mcscf:nclosed', mt_int, 1, nclosed)) - | 1 -...... - 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling mcscf_input.F... -Making all in detci -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' -mcscf_input.F:75:59: - - 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -mcscf_fock.F:576:40: - - 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) - | 2 - 575 | do p = 1, nclosed - 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mcscf_orb.F:112:60: - - 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then - | 2 -...... - 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -mcscf_aux.F:337:58: - - 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) - | 2 - 336 | $ tol2e = 1d-9 - 337 | if (.not.rtdb_get(rtdb, 'mcscf:skeleton',MT_LOG, 1, oskel)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -mcscf_aux.F:985:51: - - 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) - | 2 -...... - 985 | if (oscreen) call ga_put(g_v,ii,ii,1,1,zero,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mcscf_aux.F:998:51: - - 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) - | 2 -...... - 998 | if (oscreen) call ga_put(g_v,ii,ii,1,1,zero,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mcscf_aux.F:1010:51: - - 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) - | 2 -...... - 1010 | if (oscreen) call ga_put(g_v,ii,ii,1,1,zero,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mcscf_aux.F:1462:32: - - 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) - | 2 -...... - 1462 | call ga_put(g_u,i,i,i,i,1.d0,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mcscf_aux.F:1467:36: - - 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) - | 2 -...... - 1467 | call ga_put(g_u,ii,ii,ii,ii,xx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mcscf_aux.F:1468:36: - - 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) - | 2 -...... - 1468 | call ga_put(g_u,jj,jj,jj,jj,xx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mcscf_aux.F:1470:36: - - 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) - | 2 -...... - 1470 | call ga_put(g_u,ii,ii,jj,jj,xx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mcscf_aux.F:1471:36: - - 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) - | 2 -...... - 1471 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling detci_intf.F... -Compiling detci_aux.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' -detci_intf.F:919:22: - - 373 | call ga_dgop(msg_detci_maxsync, detci_absync_etime, - | 2 -...... - 919 | call ga_dgop(1, twopdm, nn*nn, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -detci_aux.F:1140:72: - - 1140 | 110 cfg(nela+i,1) = kx(j) - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -detci_aux.F:1090:17: - - 1090 | integer i,j,ii,jj,nopen,noorb,isym - | ^ -note: 'j' was declared here -Compiling detci_diag.F... -Compiling detci_sigma.F... -Compiling detci_dens.F... -Compiling detci_spin.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmcscf.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmcscf.a detci_aux.o detci_intf.o detci_dens.o detci_diag.o detci_sigma.o detci_spin.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmcscf.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmcscf.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmcscf.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmcscf.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmcscf.a mcscf.o mcscf_b.o mcscf_aux.o mcscf_ci.o mcscf_etr.o mcscf_fcore.o mcscf_fock.o mcscf_hdiag.o mcscf_ohv.o mcscf_ohv1e.o mcscf_ohv2e.o mcscf_ohvao.o mcscf_ohvmo.o mcscf_orb.o mcscf_prcnd.o mcscf_debug.o mcscf_input.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmcscf.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmcscf.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf' -Making libraries in prepar -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/prepar' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/prepar' -Compiling prepar.F... -Compiling pre_align.F... -Compiling pre_ang.F... -Compiling pre_atmscn.F... -Compiling pre_atnam.F... -Compiling pre_atnum.F... -Compiling pre_admin.F... -Compiling pre_atom_index.F... -Compiling pre_atrad.F... -Compiling pre_base.F... -Compiling pre_atype.F... -Compiling pre_bnd.F... -Compiling pre_bonds.F... -Compiling pre_boxsiz.F... -Compiling pre_center.F... -Compiling pre_charge.F... -Compiling pre_check.F... -Compiling pre_collaps.F... -pre_charge.F:190:51: - - 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) - | 2 -...... - 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pre_crop.F... -pre_admin.F:178:72: - - 178 | return - | ^ -Warning: '__result_pre_admin' may be used uninitialized [-Wmaybe-uninitialized] -pre_admin.F:1:32: - - 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) - | ^ -note: '__result_pre_admin' was declared here -Compiling pre_dih.F... -Compiling pre_dihimp.F... -Compiling pre_dihsel.F... -Compiling pre_dimens.F... -Compiling pre_disres.F... -Compiling pre_dummy.F... -Compiling pre_equiv.F... -Compiling pre_excl.F... -pre_collaps.F:278:72: - - 278 | xs(k,i)=xs(k,i)+root*tran(k) - | ^ -Warning: 'tran[0]' may be used uninitialized [-Wmaybe-uninitialized] -pre_collaps.F:45:20: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^~~~~~~ -note: 'tran[0]' was declared here -pre_collaps.F:278:72: - - 278 | xs(k,i)=xs(k,i)+root*tran(k) - | ^ -Warning: 'tran[1]' may be used uninitialized [-Wmaybe-uninitialized] -pre_collaps.F:45:20: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^~~~~~~ -note: 'tran[1]' was declared here -pre_collaps.F:278:72: - - 278 | xs(k,i)=xs(k,i)+root*tran(k) - | ^ -Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] -pre_collaps.F:45:20: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^~~~~~~ -note: 'tran[2]' was declared here -Compiling pre_ffield.F... -Compiling pre_fix.F... -Compiling pre_frgsiz.F... -Compiling pre_frgrd.F... -Compiling pre_gensgm.F... -Compiling pre_his.F... -Compiling pre_hnames.F... -Compiling pre_hybrid.F... -Compiling pre_imp.F... -Compiling pre_input.F... -Compiling pre_links.F... -Compiling pre_master.F... -pre_links.F:251:9: - - 251 | if(pre_protein(cseq(1,i))) goto 14 - | 1 -Warning: Missing actual argument for argument '_formal_15' at (1) -Compiling pre_merge.F... -pre_input.F:1239:72: - - 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') - | 1 -Warning: Missing actual argument for argument '_formal_5' at (1) -Compiling pre_misfit.F... -pre_input.F:1240:72: - - 1240 | if(.not.inp_i(jcolgrp)) call md_abort('pre_input collapse_group') - | 1 -Warning: Missing actual argument for argument '_formal_5' at (1) -pre_input.F:1874:57: - - 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) - | 2 -...... - 1874 | if(.not.rtdb_put(irtdb,'prep:ifract',mt_int,nfract,ifract)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pre_input.F:1885:57: - - 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) - | 2 -...... - 1885 | if(.not.rtdb_put(irtdb,'prep:icount',mt_int,ncount,icount)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pre_input.F:1890:52: - - 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) - | 2 -...... - 1890 | if(.not.rtdb_put(irtdb,'prep:fcount',mt_dbl,1,fcount)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -pre_input.F:1900:57: - - 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) - | 2 -...... - 1900 | if(.not.rtdb_put(irtdb,'prep:iogrid',mt_int,nrgrid,iogrid)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pre_input.F:1902:59: - - 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) - | 2 -...... - 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pre_merge.F:88:37: - - 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 - | ^ -Warning: 'altloc[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] -pre_merge.F:14:19: - - 14 | character*1 altloc,chain - | ^~~~~~ -note: 'altloc[1]{lb: 1 sz: 1}' was declared here -pre_merge.F:95:36: - - 95 | + (card(22:22).ne.chain).and.(chain.ne.'*')) goto 1 - | ^ -Warning: 'chain[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] -pre_merge.F:14:26: - - 14 | character*1 altloc,chain - | ^~~~~ -note: 'chain[1]{lb: 1 sz: 1}' was declared here -Compiling pre_mkfrg.F... -Compiling pre_mklist.F... -Compiling pre_mknoe.F... -Compiling pre_mkrst.F... -Compiling pre_mkseq.F... -Compiling pre_mksgm.F... -pre_ffield.F:264:9: - - 264 | if(icomb.ne.jcomb) then - | ^ -Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] -pre_ffield.F:39:52: - - 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb - | ^~~~~ -note: 'jcomb' was declared here -Compiling pre_mktop.F... -Compiling pre_modify.F... -Compiling pre_multip.F... -Compiling pre_namiup.F... -Compiling pre_natyps.F... -Compiling pre_nonbon.F... -Compiling pre_nucleic.F... -Compiling pre_orient.F... -Compiling pre_params.F... -Compiling pre_parcnv.F... -Compiling pre_paths.F... -Compiling pre_paths2.F... -Compiling pre_pdbseq.F... -Compiling pre_pdbsiz.F... -Compiling pre_protein.F... -Compiling pre_rdgeom.F... -Compiling pre_rdpdb.F... -Compiling pre_rstmod.F... -Compiling pre_rdrst.F... -Compiling pre_rdseq.F... -Compiling pre_rdsgm.F... -Compiling pre_removw.F... -Compiling pre_rename.F... -Compiling pre_repeat.F... -Compiling pre_rot.F... -Compiling pre_rotate.F... -Compiling pre_rstsiz.F... -Compiling pre_rtdbin.F... -Compiling pre_rtdbsq.F... -pre_rtdbin.F:90:57: - - 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 - | 2 -...... - 90 | if(.not.rtdb_get(irtdb,'prep:ifract',mt_int,nfract,ifract)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pre_rtdbin.F:96:57: - - 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 - | 2 -...... - 96 | if(.not.rtdb_get(irtdb,'prep:icount',mt_int,ncount,icount)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pre_rtdbin.F:101:52: - - 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 - | 2 -...... - 101 | if(.not.rtdb_get(irtdb,'prep:fcount',mt_dbl,1,fcount)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -pre_rtdbin.F:106:57: - - 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 - | 2 -...... - 106 | if(.not.rtdb_get(irtdb,'prep:iogrid',mt_int,nrgrid,iogrid)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pre_rtdbin.F:108:59: - - 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 - | 2 -...... - 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_select.F... -pre_select.F:45:40: - - 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) - | 1 -Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) -Compiling pre_seqsiz.F... -Compiling pre_sgmfil.F... -Compiling pre_sgmndx.F... -Compiling pre_sgmsiz.F... -Compiling pre_sgmnum.F... -Compiling pre_short.F... -Compiling pre_slvnum.F... -Compiling pre_slvrd.F... -Compiling pre_slvsiz.F... -Compiling pre_solvat.F... -Compiling pre_task.F... -Compiling pre_term.F... -Compiling pre_third.F... -Compiling pre_toprd.F... -Compiling pre_topsiz.F... -Compiling pre_torang.F... -Compiling pre_transl.F... -Compiling pre_wrtnam.F... -Compiling pre_wrtnoe.F... -Compiling pre_wrtpdb.F... -Compiling pre_wrtpmf.F... -Compiling pre_wrtpov.F... -Compiling pre_wrtrst.F... -Compiling pre_wrtseq.F... -Compiling pre_wrtsgm.F... -Compiling pre_wrttop.F... -Compiling pre_wrtxyz.F... -Compiling pre_impctr.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/prepar' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/prepar' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libprepar.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libprepar.a prepar.o pre_admin.o pre_align.o pre_ang.o pre_atmscn.o pre_atnam.o pre_atnum.o pre_atom_index.o pre_atrad.o pre_atype.o pre_base.o pre_bnd.o pre_bonds.o pre_boxsiz.o pre_center.o pre_charge.o pre_check.o pre_collaps.o pre_crop.o pre_dih.o pre_dihimp.o pre_dihsel.o pre_dimens.o pre_disres.o pre_dummy.o pre_equiv.o pre_excl.o pre_ffield.o pre_fix.o pre_frgsiz.o pre_frgrd.o pre_gensgm.o pre_his.o pre_hnames.o pre_hybrid.o pre_imp.o pre_input.o pre_links.o pre_master.o pre_merge.o pre_misfit.o pre_mkfrg.o pre_mklist.o pre_mknoe.o pre_mkrst.o pre_mkseq.o pre_mksgm.o pre_mktop.o pre_modify.o pre_multip.o pre_namiup.o pre_natyps.o pre_nonbon.o pre_nucleic.o pre_orient.o pre_params.o pre_parcnv.o pre_paths.o pre_paths2.o pre_pdbseq.o pre_pdbsiz.o pre_protein.o pre_rdgeom.o pre_rdpdb.o pre_rstmod.o pre_rdrst.o pre_rdseq.o pre_rdsgm.o pre_removw.o pre_rename.o pre_repeat.o pre_rot.o pre_rotate.o pre_rstsiz.o pre_rtdbin.o pre_rtdbsq.o pre_select.o pre_seqsiz.o pre_sgmfil.o pre_sgmndx.o pre_sgmnum.o pre_sgmsiz.o pre_short.o pre_slvnum.o pre_slvrd.o pre_slvsiz.o pre_solvat.o pre_task.o pre_term.o pre_third.o pre_toprd.o pre_topsiz.o pre_torang.o pre_transl.o pre_wrtnam.o pre_wrtnoe.o pre_wrtpdb.o pre_wrtpmf.o pre_wrtpov.o pre_wrtrst.o pre_wrtseq.o pre_wrtsgm.o pre_wrttop.o pre_wrtxyz.o pre_impctr.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libprepar.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libprepar.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libprepar.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/prepar' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/prepar' -Making libraries in esp -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/esp' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/esp' -Compiling esp.F... -Compiling esp_dalloc.F... -Compiling esp_denmat.F... -Compiling esp_elemom.F... -Compiling esp_esp.F... -Compiling esp_fastesp.F... -Compiling esp_getden.F... -Compiling esp_fit.F... -Compiling esp_getx.F... -Compiling esp_getg.F... -Compiling esp_grdcnt.F... -Compiling esp_grid.F... -esp_grid.F:70:31: - - 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 -...... - 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling esp_input.F... -Compiling esp_malloc.F... -esp_input.F:441:53: - - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) - | 2 -...... - 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_input.F:444:51: - - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) - | 2 -...... - 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_input.F:451:54: - - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) - | 2 -...... - 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling esp_matinv.F... -Compiling esp_out.F... -Compiling esp_rtdbin.F... -Compiling esp_plt.F... -Compiling esp_wrtinp.F... -Compiling esp_rms.F... -Compiling esp_jacobi.F... -esp_rtdbin.F:67:53: - - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 - | 2 -...... - 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_rtdbin.F:176:51: - - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 - | 2 -...... - 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_rtdbin.F:182:54: - - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 - | 2 -...... - 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/esp' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/esp' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libesp.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libesp.a esp.o esp_dalloc.o esp_denmat.o esp_elemom.o esp_esp.o esp_fastesp.o esp_getden.o esp_fit.o esp_getg.o esp_getx.o esp_grdcnt.o esp_grid.o esp_input.o esp_malloc.o esp_matinv.o esp_out.o esp_plt.o esp_rms.o esp_rtdbin.o esp_wrtinp.o esp_jacobi.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libesp.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libesp.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libesp.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/esp' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/esp' -Making libraries in hessian -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian' -Compiling hess_blas.F... -Compiling hess_input.F... -Making all in analytic -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic' -hess_input.F:40:63: - - 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) - | 2 -...... - 40 | if (.not. rtdb_put(rtdb, 'hessian:thresh', mt_dbl, 1, conv)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hess_blas.F:161:31: - - 79 | $ g_vecs, 1, nbf, 1, nocc, - | 2 -...... - 161 | $ g_dens, 1, nbf, 1, nocc, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hess_blas.F:183:31: - - 79 | $ g_vecs, 1, nbf, 1, nocc, - | 2 -...... - 183 | $ g_dens, 1, nbf, 1, nocc, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Making all in dft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic/dft' -Compiling xc_d2expl.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic/dft' -Compiling hess_anal.F... -Compiling hess_init.F... -Compiling hess_energyinit.F... -Compiling hess_check.F... -Compiling nucdd_cont.F... -Compiling nucdd_calc.F... -Compiling oned_calc.F... -Compiling onedd_cont.F... -Compiling get_wdens.F... -Compiling onedd_calc.F... -hess_energyinit.F:76:60: - - 34 | $ call errquit('hess_energyinit: theory not specified',555, - | 2 -...... - 76 | $ call errquit('hess_energyinit: rtdb_put failed',ithresh, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hess_energyinit.F:133:9: - - 72 | if (rtdb_get(rtdb, 'hessian:thresh', MT_DBL,1, ithresh)) then - | 2 -...... - 133 | & itol2e)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hess_energyinit.F:139:9: - - 75 | if (.not. rtdb_put(rtdb, 'scf:thresh', MT_DBL, 1, ithresh)) - | 2 -...... - 139 | & itol2e))call errquit('hessint:rtdbput failed',1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hess_check.F:53:57: - - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 -...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hess_init.F:203:57: - - 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) - | 2 -...... - 203 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hess_init.F:244:55: - - 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) - | 2 -...... - 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_dipder.F... -Compiling twodd_cont.F... -Compiling twodd_coul_ex.F... -Compiling shell_fock_build.F... -Compiling shell_fock_build_cam.F... -Compiling hess_cphf.F... -Compiling hess_pxfy.F... -Compiling hess_sxsy.F... -shell_fock_build.F:1340:32: - - 626 | D d_ij,1,d_kl,1) - | 2 -...... - 1340 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling sx_dra.F... -Compiling hess_wrt.F... -Compiling hess_restart.F... -sx_dra.F:105:51: - - 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) - | 2 -...... - 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hess_cphf.F:1212:61: - - 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling hess_hssout.F... -Compiling hess_print.F... -Compiling hess_tidy.F... -Compiling uhf_fock_setup.F... -Compiling uhf_fock_finish.F... -hess_tidy.F:77:59: - - 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) - | 2 -...... - 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling print_dens_bit.F... -Compiling shell_fock_build_ext.F... -Compiling hess_utils.F... -Compiling xc_cpks_coeff.F... -Compiling xc_exit_index.F... -Compiling xc_init_index.F... -Compiling xc_nucder_gen.F... -Compiling dft_3dacc.F... -xc_nucder_gen.F:26:43: - - 26 | , g_dens, nactive, oactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-3 and scalar) -xc_nucder_gen.F:53:38: - - 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic/dft' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic/dft' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic/dft' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic/dft' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.a hess_anal.o hess_init.o hess_energyinit.o hess_check.o nucdd_cont.o nucdd_calc.o oned_calc.o onedd_cont.o get_wdens.o onedd_calc.o hess_dipder.o twodd_cont.o twodd_coul_ex.o shell_fock_build.o shell_fock_build_cam.o hess_cphf.o hess_pxfy.o hess_sxsy.o sx_dra.o hess_wrt.o hess_restart.o hess_hssout.o hess_print.o hess_tidy.o uhf_fock_setup.o uhf_fock_finish.o print_dens_bit.o shell_fock_build_ext.o hess_utils.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.a hess_blas.o hess_input.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libhessian.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian' -Making libraries in selci -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/selci' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/selci' -Compiling iprtri.F... -Compiling prtri.F... -Compiling selci_icopy.f... -Compiling selci_yacobi.f... -Compiling tred1.f... -Compiling tqlrat.f... -Compiling loadw.F... -Compiling rdhint.F... -Compiling rdhcon.f... -Compiling rdhwmt.f... -Compiling rdconf.f... -Compiling upkcon.F... -Compiling prtcon.f... -Compiling wrtcon.f... -Compiling iodiff.F... -Compiling readh.F... -Compiling bserch.F... -Compiling selci_renorm.f... -Compiling selci_sread.f... -Compiling selci_swrite.f... -Compiling pkcon.F... -Compiling wthcon.f... -tqlrat.f:108:16: - - 108 | if (e2(m) .le. c) go to 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -Compiling wtconf.f... -tqlrat.f:49:26: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'c' was declared here -tqlrat.f:149:72: - - 149 | d(l) = h - | ^ -Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:24: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'b' was declared here -Compiling vadd.f... -Compiling idmin.f... -Compiling isum.f... -Compiling rd1.F... -rd1.F:272:23: - - 189 | call ifill(nuw,0,u,1) - | 2 -...... - 272 | call ifill(nuw,0,u,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/LOGICAL(1)). -rd1.F:61:72: - - 61 | call selci_ulab16(buf(lbuf),info,4) - | 1 -Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to INTEGER(2) -rd1.F:61:72: - - 61 | call selci_ulab16(buf(lbuf),info,4) - | 1 -Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to INTEGER(2) -rd1.F:64:72: - - 64 | call selci_ulab8(buf(nipbuf+1),ibuf,2*num) - | 1 -Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to LOGICAL(1) -rd1.F:64:72: - - 64 | call selci_ulab8(buf(nipbuf+1),ibuf,2*num) - | 1 -Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -rd1.F:43:72: - - 43 | call selci_ulab16(buf(lbuf),info,4) - | 1 -Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to INTEGER(2) -rd1.F:43:72: - - 43 | call selci_ulab16(buf(lbuf),info,4) - | 1 -Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to INTEGER(2) -rd1.F:101:72: - - 101 | call selci_ulab16(buffer(lenbuf),info,4) - | 1 -Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to INTEGER(2) -rd1.F:101:72: - - 101 | call selci_ulab16(buffer(lenbuf),info,4) - | 1 -Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to INTEGER(2) -rd1.F:105:72: - - 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) - | 1 -Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to LOGICAL(1) -rd1.F:105:72: - - 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) - | 1 -Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling fcidim.F... -Compiling axb.f... -Compiling axbt.f... -Compiling gettim.f... -Compiling cputm.c... -Compiling minit.F... -Compiling mxmb.f... -Compiling selci_check.f... -Compiling davids.F... -Compiling sigma.F... -cputm.c: In function 'cputm_': -cputm.c:20:6: warning: old-style function definition [-Wold-style-definition] - 20 | void cputm_(ai) - | ^~~~~~ -Compiling conf.F... -Compiling ci.F... -Compiling initci.F... -Compiling rdhead.F... -davids.F:185:26: - - 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) - | 2 -...... - 185 | call ga_brdcst(102, ndone, mitob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling load.F... -Compiling loada.F... -conf.F:465:72: - - 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) - | 1 -Warning: Type mismatch in argument 'ioccrf' at (1); passed REAL(8) to INTEGER(8) -conf.F:465:72: - - 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) - | 1 -Warning: Type mismatch in argument 'ixstak' at (1); passed REAL(8) to INTEGER(8) -conf.F:171:54: - - 115 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) - | 2 -...... - 171 | if (.not. rtdb_get(rtdb,'scf:nopen', mt_int, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -conf.F:56:72: - - 56 | call selci_start(rtdb, title, q(irefo)) - | 1 -Warning: Type mismatch in argument 'irefo' at (1); passed REAL(8) to INTEGER(8) -conf.F:60:72: - - 60 | call selci_refgen(q, q(irefo),q(jrefo)) - | 1 -Warning: Type mismatch in argument 'irefo' at (1); passed REAL(8) to INTEGER(8) -conf.F:60:72: - - 60 | call selci_refgen(q, q(irefo),q(jrefo)) - | 1 -Warning: Type mismatch in argument 'jrefo' at (1); passed REAL(8) to INTEGER(8) -conf.F:65:72: - - 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) - | 1 -Warning: Type mismatch in argument 'irefo' at (1); passed REAL(8) to INTEGER(8) -conf.F:65:72: - - 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) - | 1 -Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -Compiling mkinta.F... -Compiling pconls.F... -Compiling makeh.F... -Compiling mkindb.f... -Compiling eij.F... -Compiling eijeji.F... -Compiling makehd.F... -Compiling makef.F... -Compiling loadg.F... -Compiling getij.F... -Compiling makehs.F... -Compiling eirerj.F... -Compiling loadab.F... -Compiling couple.c... -Compiling gtijkl.F... -Compiling eijkj.F... -Compiling makhdb.F... -Compiling eijil.F... -Compiling mknsneed.F... -Compiling putinb.F... -Compiling eijkl.F... -Compiling inicij.F... -Compiling ointer.F... -Compiling oeq.f... -Compiling selci_select.F... -Compiling selci.F... -Compiling ptidy.F... -Compiling anal.F... -Compiling mkindx.F... -selci_select.F:45:24: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 - 44 | call ga_brdcst(9,iwpt,mitob(1),0) - 45 | call ga_brdcst(10,repnuc,lencib,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -selci_select.F:122:25: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 -...... - 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ptidy.F:46:22: - - 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) - | 2 -...... - 46 | call snd(23, ept, mdtob(nroot), node0, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -selci.F:110:59: - - 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) - | 2 -...... - 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -selci.F:186:64: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:224:64: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:228:29: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 228 | $ mt_dbl, nroot, rootspt)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ptidy.F:49:22: - - 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) - | 2 -...... - 49 | call snd(26, irange, mitob(21), node0, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ptidy.F:74:25: - - 64 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ptidy.F:78:25: - - 64 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling slect.F... -Compiling tester.F... -Compiling mkdele.F... -Compiling mkvc.F... -Compiling e0mp2.F... -Compiling mpdele.F... -Compiling stool.F... -Compiling restk.F... -Compiling restin.F... -stool.F:74:22: - - 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) - | 2 -...... - 74 | call snd(23, ept, mdtob(nroot), node0, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -stool.F:77:22: - - 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) - | 2 -...... - 77 | call snd(26, irange, mitob(21), node0, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -stool.F:100:25: - - 90 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 100 | call rcv(23, eptn, mdtob(nroot), len, islave, node, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -stool.F:106:25: - - 90 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling orbanal.F... -Compiling selci_hpp.F... -Compiling mxma.f... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/selci' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/selci' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libselci.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libselci.a iprtri.o prtri.o selci_icopy.o selci_yacobi.o tred1.o tqlrat.o loadw.o rdhint.o rdhcon.o rdhwmt.o rdconf.o upkcon.o prtcon.o wrtcon.o iodiff.o bserch.o readh.o selci_renorm.o selci_sread.o selci_swrite.o pkcon.o wthcon.o wtconf.o vadd.o idmin.o isum.o rd1.o fcidim.o axb.o axbt.o gettim.o cputm.o minit.o mxmb.o selci_check.o davids.o sigma.o conf.o ci.o initci.o rdhead.o load.o loada.o mkinta.o pconls.o makeh.o mkindb.o eij.o eijeji.o makehd.o makef.o loadg.o getij.o makehs.o eirerj.o loadab.o couple.o gtijkl.o eijkj.o makhdb.o eijil.o mknsneed.o eijkl.o putinb.o inicij.o ointer.o oeq.o selci_select.o selci.o ptidy.o anal.o mkindx.o slect.o tester.o mkdele.o mkvc.o e0mp2.o mpdele.o stool.o restk.o restin.o orbanal.o selci_hpp.o mxma.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libselci.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libselci.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libselci.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/selci' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/selci' -Making libraries in dplot -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot' -Compiling dplot.F... -Compiling get_grid.F... -Compiling create_contour.F... -Compiling dmat.F... -Compiling errmem.F... -Compiling get_dens.F... -Compiling dplot_input.F... -Compiling get_charges.F... -Compiling dplot_defgrid.F... -Compiling dplot_dos.F... -Compiling dplot_dump.F... -Compiling ao_rdm_read.F... -dplot_input.F:294:58: - - 290 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) - | 2 -...... - 294 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling get_transden.F... -Compiling get_diffden.F... -dplot.F:107:52: - - 87 | & lgaussian)) then - | 2 -...... - 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dplot_dos.F:86:11: - - 84 | & 1,nstep)) nstep=1000 - | 2 - 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, - 86 | & 1,sigma)) sigma=0.025d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ao_rdm_read.F:125:72: - - 125 | return - | ^ -Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] -ao_rdm_read.F:1:34: - - 1 | logical function ao_rdm_read(filename,basis, g_dens) - | ^ -note: '__result_ao_rdm_read' was declared here -get_transden.F:104:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 - 104 | call ga_brdcst(Msg_Vec_NMO+MSGINT, tda, logisize, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -get_transden.F:107:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 -...... - 107 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nocc, inntsize*2, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:108:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 -...... - 108 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*2, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:109:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 -...... - 109 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfc, inntsize*2, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:110:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 -...... - 110 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfv, inntsize*2, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:111:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 -...... - 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:104:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 - 104 | call ga_brdcst(Msg_Vec_NMO+MSGINT, tda, logisize, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -get_diffden.F:107:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 -...... - 107 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nocc, inntsize*2, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:108:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 -...... - 108 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*2, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:109:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 -...... - 109 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfc, inntsize*2, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:110:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 -...... - 110 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfv, inntsize*2, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:111:44: - - 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) - | 2 -...... - 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dplot.F:448:72: - - 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) - | ^ -Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] -dplot.F:44:54: - - 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off - | ^~~~~~~~ -note: 'atom_off' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdplot.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdplot.a dplot.o get_grid.o create_contour.o dmat.o errmem.o get_dens.o dplot_input.o get_charges.o dplot_defgrid.o dplot_dump.o dplot_dos.o ao_rdm_read.o get_transden.o get_diffden.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdplot.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdplot.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdplot.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot' -Making libraries in mp2_grad -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad' -Compiling mp2_grad.F... -Compiling mp2_energy.F... -Compiling mp2_grad_doit.F... -Compiling mp2_make_cphf_rhs.F... -Compiling mp2_make_tot_dens.F... -Compiling mp2_make_tot_wdens.F... -Compiling mp2_make_dip_mom.F... -Compiling mp2_pstat.F... -Compiling mp2_input.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad' -Compiling mp2_make_nos.F... -Compiling mp2_make_piy.F... -mp2_input.F:126:56: - - 48 | if (.not. rtdb_put(rtdb, 'mp2:aotol2e', mt_dbl, 1, aotol2e)) - | 2 -...... - 126 | if (.not. rtdb_put(rtdb, 'mp2:scs', mt_log, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -mp2_grad.F:44:54: - - 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_grad_doit.F:179:51: - - 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then - | 2 -...... - 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -mp2_energy.F:153:11: - - 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 153 | $ nva_frozen)) nva_frozen = 0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -mp2_energy.F:645:47: - - 372 | $ noa_frozen,1) - | 2 -...... - 645 | call ecce_print1('total energy', mt_dbl, e_total, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mp2_energy.F:647:63: - - 148 | $ noa_frozen)) - | 2 -...... - 647 | if(.not. rtdb_put(rtdb,'mp2:correlation energy',mt_dbl,1,e2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling mp2_back_transform.F... -Compiling mp2_read_tiajb.F... -Compiling mp2_pijab_uhf.F... -Compiling mp2_wijab_uhf.F... -Compiling mp2_lai_uhf.F... -Compiling mp2_lai_fock_uhf.F... -Compiling mp2_memory.F... -Compiling mp2_make_tuhf.F... -mp2_pijab_uhf.F:109:55: - - 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_wijab_uhf.F:102:55: - - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_lai_uhf.F:84:55: - - 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_memory.F:242:24: - - 79 | call ga_igop(543, nnbf_sparse, 1, '+') - | 2 -...... - 242 | call ga_igop(542, max_file, 1, 'max') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mp2_back_transform.F:377:55: - - 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmp2.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmp2.a mp2_grad.o mp2_energy.o mp2_grad_doit.o mp2_make_cphf_rhs.o mp2_make_tot_dens.o mp2_make_tot_wdens.o mp2_make_dip_mom.o mp2_pstat.o mp2_input.o mp2_make_piy.o mp2_make_nos.o mp2_back_transform.o mp2_read_tiajb.o mp2_pijab_uhf.o mp2_wijab_uhf.o mp2_lai_uhf.o mp2_lai_fock_uhf.o mp2_memory.o mp2_make_tuhf.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmp2.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmp2.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmp2.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad' -Making libraries in qhop -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qhop' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qhop' -Compiling qhop_setup.F... -Compiling qhop_asite.F... -Compiling qhop_dsite.F... -Compiling qhop_prob.F... -Compiling qhop_init.F... -Compiling qhop_pindex.F... -Compiling qhop_final.F... -qhop_setup.F:357:39-48: - - 357 | read(lfnhdb,1005) (zpef(numpar+1,i),i=1,6) - | 1 2 -Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) -qhop_setup.F:434:32-41: - - 434 | write(lfntop,1005)(zpef(i,m),m=1,6) - | 1 2 -Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) -qhop_init.F:185:35-44: - - 185 | read(lfntop,1005) (zpef(ipar,i),i=1,6) - | 1 2 -Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) -qhop_init.F:197:35-44: - - 197 | write(lfnout,1005)(zpef(ipar,i),i=1,6) - | 1 2 -Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) -qhop_init.F:88:28: - - 45 | call ga_brdcst(hop_01,idata,9*numbi,0) - | 2 -...... - 88 | call ga_brdcst(hop_06,dbl_mb(i_racs),2*mxar*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qhop' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qhop' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqhop.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqhop.a qhop_setup.o qhop_asite.o qhop_dsite.o qhop_prob.o qhop_init.o qhop_pindex.o qhop_final.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqhop.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqhop.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqhop.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qhop' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qhop' -Making libraries in property -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/property' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/property' -Compiling hnd_efgmap.F... -Compiling hnd_efgmap_z4.F... -Compiling hnd_elfmap.F... -Compiling hnd_elpmap.F... -Compiling hnd_eldmap.F... -Compiling hnd_elpiso.F... -Compiling hnd_spind.F... -Compiling hnd_elfcon.F... -Compiling hnd_elfcon_symm.F... -Compiling hnd_mtpcon.F... -Compiling prop_input.F... -Compiling hnd_mtpole.F... -hnd_elfmap.F:140:35: - - 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) - | 2 -...... - 140 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_elfmap.F:275:44: - - 274 | call ecce_print1('EField components',MT_DBL,elf,3) - | 2 - 275 | call ecce_print1('EField',MT_DBL,elfld,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_efgmap.F:115:15: - - 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) - | 2 -...... - 115 | & dbl_mb(k_efcc))) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_efgmap.F:255:49: - - 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_spind.F:214:59: - - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 -...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_elpmap.F:147:35: - - 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 147 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -prop_input.F:886:43: - - 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -...... - 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -prop_input.F:419:26: - - 419 | if (inp_f(iso)) then - | 1 -...... - 876 | if(.not.inp_f(f3(i))) exit - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling prop.F... -Compiling prp.F... -prop.F:59:48: - - 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) - | 2 -...... - 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_mtpole.F:485:60: - - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 -...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling hnd_mulken.F... -hnd_mtpole.F:938:72: - - 938 | do i = 1, ndens - | ^ -Warning: 'ndens' is used uninitialized [-Wuninitialized] -hnd_mtpole.F:783:25: - - 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) - | ^~~~~ -note: 'ndens' was declared here -Compiling wnbofile.F... -hnd_efgmap_z4.F:941:33: - - 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) - | 2 -...... - 941 | call ga_get(g_a,i,i,i,i,val,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_efgmap_z4.F:947:33: - - 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) - | 2 -...... - 947 | call ga_get(g_a,i,i,j,j,val,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_efgmap_z4.F:1067:44: - - 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) - | 2 -...... - 1067 | & mt_int,nat_slc,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_efgmap_z4.F:316:15: - - 316 | & dbl_mb(k_efcc))) call - | 1 -...... - 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_efgmap_z4.F:478:49: - - 476 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 477 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling wefgfile.F... -Compiling whypfile.F... -Compiling wgshiftfile.F... -Compiling wshldfile.F... -Compiling hnd_prp_get_dens.F... -Compiling hnd_prp_vec_read.F... -Compiling hnd_prop_dens_make.F... -Compiling hnd_property.F... -Compiling giaofock.F... -wgshiftfile.F:316:72: - - 316 | open (lfn, file=fname_gshift, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:15: - - 85 | integer lfn - | ^~~ -note: 'lfn' was declared here -hnd_property.F:96:50: - - 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then - | 2 -...... - 96 | status=rtdb_get(rtdb,'prop:gshift',MT_INT,1,gshift) ! FA-09-16-10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_property.F:178:13: - - 172 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', - | 2 -...... - 178 | & .false.)) call errquit('hnd_property:rtdbput failed',2, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling hnd_giaox.F... -wshldfile.F:296:72: - - 296 | open (lfn, file=fname_shield, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:15: - - 73 | integer lfn - | ^~~ -note: 'lfn' was declared here -whypfile.F:302:72: - - 302 | open (lfn, file=fname_hyp, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:15: - - 82 | integer lfn - | ^~~ -note: 'lfn' was declared here -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_hyperfine_zora.F... -giaofock.F:776:25: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^~~~~~~ -note: 'g_dens0' was declared here -hnd_giaox.F:287:64: - - 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_giaox.F:832:60: - - 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) - | 2 - 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) - 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_gshift_zora.F... -Compiling hnd_giaox_zora.F... -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:25: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^~~~~~~ -note: 'g_dens0' was declared here -Compiling int_giao_1ega.F... -Compiling giao_aotomo.F... -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... -giaofock.F:151:72: - - 151 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:24: - - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^~~~~~~~~~ -note: 'factor_cam' was declared here -giaofock.F:127:72: - - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb - | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:23:20: - - 23 | integer npol,ntot - | ^~~~ -note: 'ntot' was declared here -int_giao_1ega.F:155:10: - - 155 | if (type.lt.9) then - | ^ -Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:42:15: - - 42 | integer type - | ^~~~ -note: 'type' declared here -int_giao_1ega.F:171:72: - - 171 | max1e = max1e*nblocks - | ^ -Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:45:15: - - 45 | integer nblocks - | ^~~~~~~ -note: 'nblocks' was declared here -Compiling hnd_sdfc.F... -Compiling hnd_psoten.F... -hnd_spinspin.F:318:54: - - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 -...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_giaox_zora.F:352:60: - - 256 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:681:32: - - 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then - | 2 -...... - 681 | & mt_log,1,skip_cphf_ev_shield)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:1072:61: - - 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) - | 2 - 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) - 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_dsoten.F... -Compiling prop_atom.F... -Compiling aoresponse_driver.F... -giaofock.F:503:72: - - 503 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:35: - - 388 | & cam_alpha1,cam_beta1,factor_cam - | ^~~~~~~~~~ -note: 'factor_cam' was declared here -giaofock.F:478:72: - - 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb - | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:366:20: - - 366 | integer npol,ntot - | ^~~~ -note: 'ntot' was declared here -Compiling aoresponse_driver_new.F... -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... -aoresponse_driver.F:215:21: - - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: - - 704 | if (.not.ga_destroy(g_temp)) call - | 2 -...... - 942 | if (.not.ga_destroy(g_vectors)) call - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aoresponse_driver_new.F:256:21: - - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_hyperfine_zora.F:307:32: - - 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis - | 2 -...... - 307 | & mt_log,1,skip_cphf_ev_hyp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_hyperfine_zora.F:324:55: - - 230 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_hyperfine_zora.F:591:60: - - 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) - | 2 - 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) - 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aoresponse_beta.F... -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -aoresponse_beta.F:568:58: - - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aor_r1_tensor.F... -fiao_f1_movecs.F:333:56: - - 290 | & mt_int, 1,index4cphf)) call - | 2 -...... - 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -aoresponse_beta2.F:452:58: - - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aor_r1_tensor_giao.F... -hnd_gshift_zora.F:2750:57: - - 2744 | & mt_log,1,skip_csAOev)) - | 2 -...... - 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_gshift_zora.F:4308:19: - - 3123 | & vectors, ! in: MOs - | 2 -...... - 4308 | & g_dens))! in: dummy not used here - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:4337:18: - - 3157 | & vectors, ! in: MOs - | 2 -...... - 4337 | & g_sdens))! in: dummy not used here - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:2151:24: - - 2151 | call ga_print(vectors) - | 1 -...... - 5992 | call ga_print(g_munuEPRdia) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_gshift_zora.F:353:60: - - 267 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_gshift_zora.F:1141:59: - - 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) - | 2 - 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) - 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aor_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:46: - - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^~~~~~~ -note: 'coeffim' was declared here -Compiling aor_r1_beta.F... -Compiling aor_r1_beta_anl.F... -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:38: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^~~~~~~~~ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:38: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^~~~~~~~~ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:569:43: - - 569 | & skew*conv2MHz, - | ^ -Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:37:45: - - 37 | double precision a(6),axs(3,3),eig(3),conv2MHz - | ^~~~~~~~ -note: 'conv2mhz' was declared here -Compiling giao_b1_movecs.F... -giao_b1_movecs.F:355:26: - - 217 | & mt_int, 1,ndata)) call - | 2 -...... - 355 | & mt_log, 1,.true.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling fiao_b1_movecs.F... -fiao_b1_movecs.F:217:26: - - 159 | & mt_int, 1,ndata)) call - | 2 -...... - 217 | & mt_log, 1,.true.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling get_vecB1.F... -Compiling get_vecF1.F... -Compiling aor_get_fiaoints.F... -Compiling aor_get_giaoints.F... -Compiling aoresponse_giao_rhs.F... -aor_get_giaoints.F:269:61: - - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling get_alfaorbeta_reim.F... -aoresponse_giao_rhs.F:294:64: - - 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling CalcPerturbedTDPmat1_opt.F... -Compiling CalcPerturbedTDPmat1.F... -Compiling localization_driver.F... -Compiling ibo_localization.F... -Compiling pm_localization.F... -Compiling hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... -get_alfaorbeta_reim.F:405:72: - - 405 | ahi(3) = ind1 - | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:22: - - 367 | & caseAO,ind1,ind2 - | ^~~~ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:411:72: - - 411 | bhi(3) = ind2 - | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:27: - - 367 | & caseAO,ind1,ind2 - | ^~~~ -note: 'ind2' was declared here -localization_driver.F:742:54: - - 148 | & loc_opt )) - | 2 -...... - 742 | if (.not. rtdb_get(rtdb, 'charge', mt_dbl, 1, q_mol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... -Compiling raman_input.F... -raman_input.F:93:58: - - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 -...... - 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -get_alfaorbeta_reim.F:241:72: - - 241 | ahi(3) = ind1 - | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:22: - - 206 | & caseAO,ind1,ind2 - | ^~~~ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:247:72: - - 247 | bhi(3) = ind2 - | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:27: - - 206 | & caseAO,ind1,ind2 - | ^~~~ -note: 'ind2' was declared here -Compiling raman.F... -giao_b1_movecs_tools.F:78:60: - - 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) - | 1 -...... - 758 | $ calc_type_save)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling waimfile.F... -Compiling hnd_eldmap_grid.F... -hnd_eldmap_grid.F:111:35: - - 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 111 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_raman.F:525:51: - - 487 | & rmmodes*4, rminfo(1,1))) - | 2 -...... - 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_raman.F:1268:14: - - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 - | 2 -...... - 1268 | $ gamwidth_in)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -waimfile.F:618:61: - - 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) - | 2 -...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling prop_moldenfile.F... -Compiling prop_grid.F... -Compiling prop_polfromsos.F... -prop_grid.F:38:55: - - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 -...... - 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -raman.F:576:61: - - 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) - | 2 -...... - 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -raman.F:1164:31: - - 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -...... - 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_gshift_zora.F:5074:24: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^~~~~~~~~~~ -Warning: 'val_ov_coul' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:5074:36: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^~~~~~~~~~~ -Warning: 'val_ov_exch' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:5074:48: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^~~~~~~~~~~ -Warning: 'val_ov_nojk' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:5075:24: - - 5075 | & val_ov_1e,val_ov_eSji - | ^~~~~~~~~ -Warning: 'val_ov_1e' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:2125:72: - - 2125 | & natoms,oskel) - | ^ -Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:2058:21: - - 2058 | & l_xyz,k_xyz ! dummy variables - | ^~~~~ -note: 'k_xyz' was declared here -hnd_gshift_zora.F:4939:72: - - 4939 | & natoms,oskel) - | ^ -Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:4881:21: - - 4881 | & l_xyz,k_xyz ! dummy variables - | ^~~~~ -note: 'k_xyz' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/property' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/property' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libproperty.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libproperty.a hnd_efgmap.o hnd_efgmap_z4.o hnd_elfmap.o hnd_elpmap.o hnd_eldmap.o hnd_elpiso.o hnd_spind.o hnd_elfcon.o hnd_elfcon_symm.o hnd_mtpcon.o hnd_mtpole.o prop_input.o prop.o prp.o hnd_mulken.o wnbofile.o wefgfile.o whypfile.o wgshiftfile.o wshldfile.o hnd_prp_get_dens.o hnd_prp_vec_read.o hnd_prop_dens_make.o hnd_property.o giaofock.o hnd_giaox.o hnd_hyperfine_zora.o hnd_gshift_zora.o hnd_giaox_zora.o int_giao_1ega.o giao_aotomo.o hnd_diag.o hnd_spinspin.o hnd_sdfc.o hnd_psoten.o hnd_dsoten.o prop_atom.o aoresponse_driver.o aoresponse_driver_new.o int_mpole_1ega.o aoresponse.o aoresponse_beta.o aor_write_roadata.o aoresponse_beta2.o fiao_f1_movecs.o aor_r1_tensor.o aor_r1_tensor_giao.o aor_r1_beta.o aor_r1_beta_anl.o giao_b1_movecs.o fiao_b1_movecs.o get_vecB1.o get_vecF1.o aor_get_fiaoints.o aor_get_giaoints.o aoresponse_giao_rhs.o get_alfaorbeta_reim.o CalcPerturbedTDPmat1.o CalcPerturbedTDPmat1_opt.o localization_driver.o ibo_localization.o pm_localization.o hnd_vec_write.o giao_b1_movecs_tools.o aor_r1_beta_anl_tools.o task_raman.o raman_input.o raman.o waimfile.o hnd_eldmap_grid.o prop_moldenfile.o prop_grid.o prop_polfromsos.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libproperty.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libproperty.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libproperty.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/property' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/property' -Making libraries in solvation -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/solvation' -Compiling mnsol_mem.F... -Compiling mnsol_interface.F... -Compiling mnsol.F... -Compiling solv_data.F... -Compiling cosmo_smd_output.F... -Compiling cosmo_lebedev.F... -Compiling cosmo_vem_output.F... -Compiling cosmo_fibonacci.F... -Compiling hnd_cosmo_lib.F... -Compiling hnd_coschg.F... -Compiling cosmo_input.F... -Compiling cosmo_initialize.F... -mnsol_interface.F:62:58: - - 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) - | 2 -...... - 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling cosmo_tidy.F... -Compiling cosmo_def_radii.F... -Compiling cosmo_charges.F... -Compiling gepol_lib.F... -Compiling grad_hnd_cos.F... -cosmo_def_radii.F:271:52: - - 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling cosmo_thomson.F... -cosmo_input.F:188:51: - - 184 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 188 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'nc' at (1); passed REAL(8) to INTEGER(8) -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'lab' at (1); passed REAL(8) to INTEGER(8) -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'ncnct' at (1); passed REAL(8) to INTEGER(8) -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'conect' at (1); passed REAL(8) to LOGICAL(8) -mnsol.F:1436:31: - - 1436 | IF (LGRX) CALL SCOPYMN(3,0D0,0,DAREA(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:1562:42: - - 1562 | IF (LGRX) CALL SCOPYMN(3*(NCROSS+1),0D0,0,DCASLC(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:1785:43: - - 1785 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAPLY(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:1788:43: - - 1788 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAODD(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:56:19: - - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, - | 1 -Warning: Rank mismatch in argument 'c' at (1) (rank-2 and scalar) -mnsol.F:56:21: - - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, - | 1 -Warning: Rank mismatch in argument 'dcds' at (1) (rank-2 and scalar) -mnsol.F:56:26: - - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, - | 1 -Warning: Rank mismatch in argument 'ian' at (1) (rank-1 and scalar) -mnsol.F:56:52: - - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, - | 1 -Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) -cosmo_charges.F:107:55: - - 86 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 107 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_coschg.F:640:43: - - 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 2 -...... - 640 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_coschg.F:661:53: - - 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 2 -...... - 661 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_coschg.F:956:55: - - 956 | if (.not.rtdb_put(rtdb,'cosmo:n_raw',mt_int,1,nefc)) - | 1 -...... - 1690 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_coschg.F:962:17: - - 962 | d dbl_mb(i20))) then - | 1 -...... - 1690 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_coschg.F:1371:54: - - 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 2 -...... - 1371 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_coschg.F:1446:52: - - 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 2 -...... - 1446 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_coschg.F:1504:39: - - 1504 | $ 'cosmo:iter_cosmo_vem',mt_int,1,iter_cosmo_vem)) - | 1 -...... - 1690 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_coschg.F:1579:54: - - 1579 | $ rtdb_put(rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 1 -...... - 1690 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cosmo_initialize.F:165:34: - - 163 | call ga_brdcst(msg_cosmo0,nmap, - | 2 - 164 | > ma_sizeof(mt_int,1,mt_byte),0) - 165 | call ga_brdcst(msg_cosmo1,crad, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cosmo_initialize.F:257:52: - - 254 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - | 2 -...... - 257 | if(.not.rtdb_get(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cosmo_initialize.F:395:52: - - 171 | if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) - | 2 -...... - 395 | if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cosmo_initialize.F:480:54: - - 254 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - | 2 -...... - 480 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grad_hnd_cos.F:197:23: - - 188 | $ dbl_mb(k_rad)) - | 2 -...... - 197 | $ int_mb(k_efciat))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -grad_hnd_cos.F:419:72: - - 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) - | ^ -Warning: 'zeta1' may be used uninitialized [-Wmaybe-uninitialized] -grad_hnd_cos.F:131:24: - - 131 | double precision zeta1, zeta2, zeta12 - | ^~~~~ -note: 'zeta1' was declared here -grad_hnd_cos.F:491:72: - - 491 | dE = dz * fact - | ^ -Warning: 'fact' may be used uninitialized [-Wmaybe-uninitialized] -grad_hnd_cos.F:129:34: - - 129 | double precision dE, qfac, fact, dx, dy, dz, rr - | ^~~~ -note: 'fact' was declared here -hnd_cosmo_lib.F:213:11: - - 211 | $ cosmo_cavity)) cosmo_cavity=COSMO_CAVITY_VDW - | 2 - 212 | if (.not. rtdb_get(rtdb,'cosmo:mfactor',mt_dbl,1, - 213 | $ mfactor)) mfactor=1.d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_cosmo_lib.F:1022:55: - - 1019 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 1022 | if(.not.rtdb_put(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_cosmo_lib.F:916:72: - - 916 | dbl_mb(k_efczz+ief-1) =zetai - | ^ -Warning: 'zetai' may be used uninitialized [-Wmaybe-uninitialized] -hnd_cosmo_lib.F:450:52: - - 450 | double precision ratm_real,dij,dum,cavdsp,pi,zetai,zetaii - | ^~~~~ -note: 'zetai' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/solvation' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libsolvation.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libsolvation.a mnsol_mem.o mnsol_interface.o mnsol.o solv_data.o cosmo_smd_output.o cosmo_vem_output.o cosmo_lebedev.o cosmo_fibonacci.o hnd_cosmo_lib.o hnd_coschg.o cosmo_input.o cosmo_initialize.o cosmo_tidy.o cosmo_def_radii.o cosmo_charges.o gepol_lib.o grad_hnd_cos.o cosmo_thomson.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libsolvation.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libsolvation.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libsolvation.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/solvation' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/solvation' -Making libraries in nwpw -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw' -USE_OPENMP undefined -USE_OPENMP undefined -Compiling nwpw_input.F... -Compiling nwpw_default.F... -Compiling nwpw_vectors_input.F... -Making all in nwpwlib -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib' -nwpw_default.F:165:54: - - 151 | > frac_coord) - | 2 -...... - 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -nwpw_vectors_input.F:243:51: - - 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 243 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_vectors_input.F:262:51: - - 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -nwpw_input.F:436:53: - - 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) - | 2 -...... - 436 | value = rtdb_put(rtdb,'band:dos-grid',mt_int,3,cell_expand) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -nwpw_input.F:1467:33: - - 1462 | > mt_int,2,loop)) then - | 2 -...... - 1467 | > mt_dbl,1,ff)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -nwpw_input.F:1475:33: - - 1462 | > mt_int,2,loop)) then - | 2 -...... - 1475 | > mt_int,1,nz)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_input.F:1631:62: - - 1462 | > mt_int,2,loop)) then - | 2 -...... - 1631 | if (.not.rtdb_get(rtdb,'nwpw:pspspin_count',mt_int,1,nz)) nz=0 - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_input.F:1784:56: - - 1462 | > mt_int,2,loop)) then - | 2 -...... - 1784 | if (.not.rtdb_get(rtdb,'nwpw:nuterms',mt_int,1,nuterms)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Making all in Parallel -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Parallel' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Parallel' -Compiling Parallel.F... -Compiling Parallel-mpi.F... -Parallel.F:808:19: - - 626 | call ycopy(n,a,1,b,1) - | 2 -...... - 808 | call ycopy(n,0.0d0,0,b,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Parallel.F:866:19: - - 685 | call scopy(n,a,1,b,1) - | 2 -...... - 866 | call scopy(n,0.0,0,b,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Parallel.F:931:23: - - 626 | call ycopy(n,a,1,b,1) - | 2 -...... - 931 | call ycopy(n1,0.0d0,0,c(1,j),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Parallel-mpi.F:1342:72: - - 1342 | call stupid_icopy8to4(nreq,req,int_mb(request2(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:210:72: - - 210 | call stupid_icopy8to4(np_i,int_mb(tmp(1)),int_mb(tmp2(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:221:72: - - 221 | call stupid_icopy8to4(np_j,int_mb(tmp(1)),int_mb(tmp2(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:387:72: - - 387 | call stupid_icopy8to4(np_i,int_mb(tmp(1)),int_mb(tmp2(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:401:72: - - 401 | call stupid_icopy8to4(np_j,int_mb(tmp(1)),int_mb(tmp2(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:414:72: - - 414 | call stupid_icopy8to4(np_k,int_mb(tmp(1)),int_mb(tmp2(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:584:28: - - 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 584 | call MPI_Allreduce(isum2,isumall,stupid_msglen,stupid_integer, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Parallel-mpi.F:584:34: - - 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 584 | call MPI_Allreduce(isum2,isumall,stupid_msglen,stupid_integer, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Parallel-mpi.F:782:25: - - 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 782 | call MPI_Allreduce(sum,sumall(1),msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Parallel-mpi.F:782:39: - - 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 782 | call MPI_Allreduce(sum,sumall(1),msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). -Parallel-mpi.F:783:22: - - 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 783 | > MPI_DOUBLE_PRECISION, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). -Parallel-mpi.F:784:22: - - 546 | > stupid_max,stupid_world,stupid_ierr) - | 2 -...... - 784 | > MPI_SUM,comm_world,mpierr) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). -Parallel-mpi.F:784:30: - - 546 | > stupid_max,stupid_world,stupid_ierr) - | 2 -...... - 784 | > MPI_SUM,comm_world,mpierr) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). -Parallel-mpi.F:784:41: - - 546 | > stupid_max,stupid_world,stupid_ierr) - | 2 -...... - 784 | > MPI_SUM,comm_world,mpierr) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). -Parallel-mpi.F:819:25: - - 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 819 | call MPI_Allreduce(sum0,sumall,msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Parallel-mpi.F:819:30: - - 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 819 | call MPI_Allreduce(sum0,sumall,msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Parallel-mpi.F:822:19: - - 785 | call ycopy(n,sumall(1),1,sum,1) - | 2 -...... - 822 | call ycopy(n,sumall,1,sum0,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Parallel-mpi.F:872:25: - - 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 872 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Parallel-mpi.F:917:25: - - 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 917 | call MPI_Allreduce(sum0,sumall,msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Parallel-mpi.F:917:30: - - 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 917 | call MPI_Allreduce(sum0,sumall,msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Parallel-mpi.F:973:72: - - 973 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:978:72: - - 978 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:1071:24: - - 1026 | call MPI_Bcast(sum,stupid_msglen,stupid_double, - | 2 -...... - 1071 | call MPI_Bcast(sum,stupid_msglen,stupid_double, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Parallel-mpi.F:1117:24: - - 1026 | call MPI_Bcast(sum,stupid_msglen,stupid_double, - | 2 -...... - 1117 | call MPI_Bcast(isum4,stupid_msglen,stupid_integer, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Parallel-mpi.F:1169:72: - - 1169 | call stupid_icopy8to4(nsize,isum,int_mb(sumall(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:1172:72: - - 1172 | call stupid_icopy4to8(nsize,int_mb(sumall(1)),isum) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:1267:72: - - 1267 | call stupid_icopy8to4(nreq,req,int_mb(request2(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:1616:25: - - 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 1616 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Parallel-mpi.F:1683:72: - - 1683 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:1688:72: - - 1688 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:1785:24: - - 1026 | call MPI_Bcast(sum,stupid_msglen,stupid_double, - | 2 -...... - 1785 | call MPI_Bcast(sum,stupid_msglen,stupid_double, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Parallel-mpi.F:1889:72: - - 1889 | call stupid_icopy8to4(nsize,isum,int_mb(sumall(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:1892:72: - - 1892 | call stupid_icopy4to8(nsize,int_mb(sumall(1)),isum) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:2106:27: - - 1975 | call MPI_IRECV(A2, - | 2 -...... - 2106 | call MPI_IRECV(IA2, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Parallel-mpi.F:2124:27: - - 1991 | call MPI_ISEND(A1, - | 2 -...... - 2124 | call MPI_ISEND(IA1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Parallel-mpi.F:2264:72: - - 2264 | call stupid_icopy8to4(nsize,ival,int_mb(ival4(1))) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -Parallel-mpi.F:2268:20: - - 2225 | call MPI_SEND(rval,stupid_msglen,stupid_double, - | 2 -...... - 2268 | call MPI_SEND(int_mb(ival4(1)),stupid_msglen,stupid_integer, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Parallel-mpi.F:2399:20: - - 2348 | call MPI_RECV(rval,stupid_msglen,stupid_double, - | 2 -...... - 2399 | call MPI_RECV(int_mb(ival4(1)),stupid_msglen,stupid_integer, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Parallel-mpi.F:2403:72: - - 2403 | call stupid_icopy4to8(nsize,int_mb(ival4(1)),ival) - | 1 -Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Parallel' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Parallel' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a Parallel.o Parallel-mpi.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Parallel' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Parallel' -Making all in D1dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D1dB' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D1dB' -Compiling D1dB.F... -Compiling Dne.F... -Compiling Dnex.F... -Compiling skew.F... -Compiling D1dB-mpi.F... -Compiling D1dBs-mpi.F... -Compiling Dne_omp.F... -Dne_omp.F:595:19: - - 428 | > A(shift2), n, - | 2 -...... - 595 | > Ain(shift+mstart), 2*npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Dne_omp.F:598:19: - - 431 | > C(shift2), n) - | 2 -...... - 598 | > Aout(shift+mstart),2*npack1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D1dBs-mpi.F:142:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D1dB-mpi.F:85:27: - - 37 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 85 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -D1dB-mpi.F:85:39: - - 37 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 85 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -D1dB-mpi.F:232:25: - - 37 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 232 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D1dB-mpi.F:298:32: - - 173 | call stupid_icopy8to4(1,isum,iisum) - | 2 -...... - 298 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D1dB-mpi.F:303:48: - - 176 | call stupid_icopy4to8(1,isumall,isum) - | 2 -...... - 303 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Dne.F:3254:22: - - 1028 | > Ain(shift), 2*npack1, - | 2 -...... - 3254 | > A(shift2), n, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:3257:22: - - 1031 | > Aout(shift),2*npack1) - | 2 -...... - 3257 | > C(shift2), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:3034:19: - - 1211 | > A1(shift),int_mb(ma(1,ms)+taskid_i), - | 2 -...... - 3034 | > A(shift2),mcq(ms), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:3037:19: - - 1214 | > A2(shift),int_mb(ma(1,ms)+taskid_i), - | 2 -...... - 3037 | > B(shift2),mcq(ms), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:1087:19: - - 1087 | > Ain(shift),int_mb(ma(1,ms)+taskid_i), - | 1 -...... - 3219 | > A(shift2),mcq(ms), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Dne.F:1094:19: - - 1094 | > Aout(shift),int_mb(ma(1,ms)+taskid_i), - | 1 -...... - 3226 | > C(shift2),mcq(ms), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Dne.F:1687:68: - - 1687 | call Parallel_shared_vector_zero(.true.,2*(ne(1)+ne(2)),eig) - | 1 -...... - 5346 | call Parallel_shared_vector_zero(.true.,nall,B) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Dne.F:1788:47: - - 1788 | call ycopy(2*(ne(1)+ne(2)),0.0d0,0,eig,1) - | 1 -...... - 1926 | call ycopy(mcq(ms)*ncq(ms),dbl_mb(Q(1)),1,hml(shift2),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Dne.F:1815:39: - - 1815 | call ycopy(2*ne(ms)*ne(ms),hml(shift1),1,dbl_mb(tmp1(1)),1) - | 1 -...... - 1926 | call ycopy(mcq(ms)*ncq(ms),dbl_mb(Q(1)),1,hml(shift2),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Dne.F:1817:23: - - 1723 | > dcpl_mb(tmp1(1)),ne(ms), - | 2 -...... - 1817 | > dbl_mb(tmp1(1)),ne(ms), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:1819:23: - - 1725 | > U(shift2),ne(ms), - | 2 -...... - 1819 | > dbl_mb(tmp2(1)),1,dbl_mb(tmp2(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:1819:41: - - 1726 | > V(shift2),ne(ms), - | 2 -...... - 1819 | > dbl_mb(tmp2(1)),1,dbl_mb(tmp2(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:1820:23: - - 1727 | > dcpl_mb(tmp4(1)),2*ne(1)*ne(1), - | 2 -...... - 1820 | > dbl_mb(tmp2(1)),2*ne(1)*ne(1), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:2338:56: - - 2190 | call dscal_omp(n2ft3d,(1.0d0/L(indx0)),A(1,q),1) - | 2 -...... - 2338 | call DSCAL_OMP(2*npack1,dbl_mb(tmp2(1)+n-1),U(shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Dne.F:2459:52: - - 2256 | call yscal(ne(ms),sum,U(shift),1) - | 2 -...... - 2459 | call yscal(2*npack1,dbl_mb(tmp2(1)+n-1),U(shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Dne.F:4275:49: - - 1720 | > hml(shift1),dcpl_mb(tmp1(1))) - | 2 -...... - 4275 | call Parallel_shared_vector_copy(.true.,nn,A,A0(shift2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:4275:51: - - 1720 | > hml(shift1),dcpl_mb(tmp1(1))) - | 2 -...... - 4275 | call Parallel_shared_vector_copy(.true.,nn,A,A0(shift2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:5435:46: - - 5255 | > call D1dB_Brdcst_values(kcur,2*npack1,dcpl_mb(A(1))) - | 2 -...... - 5435 | call D1dB_Brdcst_values(kcur,1,RRM) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:6723:22: - - 5014 | > A(shift2), - | 2 -...... - 6723 | > m2cq(ms),int_mb(m2c(1,ms)),int_mb(n2c(1,ms)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Dne.F:7867:22: - - 948 | > Ain(shift),int_mb(ma(1,ms)+taskid_i), - | 2 -...... - 7867 | > Ain(shift),int_mb(ma2(1,ms)+taskid_i), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:7874:22: - - 955 | > Aout(shift),int_mb(ma(1,ms)+taskid_i), - | 2 -...... - 7874 | > Aout(shift),int_mb(ma2(1,ms)+taskid_i), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:7889:22: - - 991 | > Ain(shift),int_mb(ma(1,ms)+taskid_i), - | 2 -...... - 7889 | > Ain(shift),int_mb(ma2(1,ms)+taskid_i), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:7896:22: - - 998 | > Aout(shift),int_mb(ma(1,ms)+taskid_i), - | 2 -...... - 7896 | > Aout(shift),int_mb(ma2(1,ms)+taskid_i), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne.F:7282:72: - - 7282 | > 'work1in',work1in(2),work1in(1)) - | ^ -Warning: 'mcin' may be used uninitialized [-Wmaybe-uninitialized] -Dne.F:7237:15: - - 7237 | integer mcin(2,NBLOCKS),ncin(2,NBLOCKS) - | ^~~~~~~~~ -note: 'mcin' declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D1dB' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D1dB' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a D1dB.o Dne.o Dnex.o skew.o Dne_omp.o D1dB-mpi.o D1dBs-mpi.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D1dB' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D1dB' -Making all in D3dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D3dB' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D3dB' -Compiling D3dB-new.F... -Compiling generate_map_indexes.F... -Compiling hilbert.c... -Compiling D3dBs-new.F... -Compiling hcurve.c... -Compiling olist.c... -Compiling trans.F... -Compiling D3dB_pfft.F... -Compiling D3dBs_pfft.F... -Compiling D3dB-mpi.F... -Compiling D3dBs-mpi.F... -olist.c: In function 'create_olist': -olist.c:13:9: warning: old-style function definition [-Wold-style-definition] - 13 | void create_olist(olist,size) - | ^~~~~~~~~~~~ -olist.c: In function 'insert_olist': -olist.c:25:9: warning: old-style function definition [-Wold-style-definition] - 25 | void insert_olist(olist,item) - | ^~~~~~~~~~~~ -olist.c: In function 'index_olist': -olist.c:45:9: warning: old-style function definition [-Wold-style-definition] - 45 | int index_olist(olist,item) - | ^~~~~~~~~~~ -olist.c: In function 'destroy_olist': -olist.c:58:9: warning: old-style function definition [-Wold-style-definition] - 58 | void destroy_olist(olist) - | ^~~~~~~~~~~~~ -olist.c: In function 'print_olist': -olist.c:64:9: warning: old-style function definition [-Wold-style-definition] - 64 | void print_olist(olist) - | ^~~~~~~~~~~ -hcurve.c: In function 'hcurve_map_': -hcurve.c:180:11: warning: old-style function definition [-Wold-style-definition] - 180 | void FATR hcurve_map_(sizex_ptr,sizey_ptr,map) - | ^~~~~~~~~~~ -hilbert.c: In function 'hilbert2d_map_': -hilbert.c:37:11: warning: old-style function definition [-Wold-style-definition] - 37 | void FATR hilbert2d_map_(sizex_ptr,sizey_ptr,map) - | ^~~~~~~~~~~~~~ -hilbert.c: In function 'hilbert2d': -hilbert.c:133:9: warning: old-style function definition [-Wold-style-definition] - 133 | int hilbert2d(i,j,level) - | ^~~~~~~~~ -hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] - 137 | int start,direction; - | ^~~~~~~~~ -hilbert.c: In function 'parent': -hilbert.c:145:9: warning: old-style function definition [-Wold-style-definition] - 145 | int parent(i) - | ^~~~~~ -hilbert.c: In function 'corner': -hilbert.c:151:9: warning: old-style function definition [-Wold-style-definition] - 151 | int corner(i,j) - | ^~~~~~ -hilbert.c: In function 'hilbert_dir': -hilbert.c:157:9: warning: old-style function definition [-Wold-style-definition] - 157 | int hilbert_dir(i,j,level,high,start) - | ^~~~~~~~~~~ -hilbert.c:280:11: warning: 'direction' may be used uninitialized [-Wmaybe-uninitialized] - 280 | return direction; - | ^~~~~~~~~ -hilbert.c:162:9: note: 'direction' was declared here - 162 | int direction,parent_direction, - | ^~~~~~~~~ -D3dBs_pfft.F:972:24: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:31: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:27: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:34: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:27: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:34: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:24: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:31: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:41:62: - - 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 2 -...... - 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:62: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:64: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:573:72: - - 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:582:72: - - 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:641:72: - - 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:647:72: - - 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:673:31: - - 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) - | 2 -...... - 673 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:686:31: - - 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) - | 2 -...... - 686 | call scfftb(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:852:72: - - 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:956:72: - - 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:1015:31: - - 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) - | 2 -...... - 1015 | call srfftf(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:1028:31: - - 879 | > scpl_mb(tmpy(1,nb)+offset)) - | 2 -...... - 1028 | call scfftf(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dB-new.F:1018:61: - - 992 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) - | 2 -...... - 1018 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-new.F:1079:61: - - 1052 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 1079 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-new.F:1079:63: - - 1052 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 1079 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-new.F:1708:72: - - 1708 | call cshift1_fftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:1717:72: - - 1717 | call zeroend_fftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:1803:72: - - 1803 | call cshift1_fftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:1809:72: - - 1809 | call zeroend_fftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:1838:31: - - 1713 | call drfftb(nx(nb),A(indx),dcpl_mb(tmpx(1,nb))) - | 2 -...... - 1838 | call drfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-new.F:1855:31: - - 1600 | call dcfftb(nz(nb),dcpl_mb(tmp2(1)),dcpl_mb(tmpz(1,nb))) - | 2 -...... - 1855 | call dcfftb(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-new.F:2248:72: - - 2248 | call cshift_fftf(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:2408:72: - - 2408 | call cshift_fftf(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:2490:31: - - 2246 | call drfftf(nx(nb),A((j-1)*nxh+1),dcpl_mb(tmpx(1,nb)+offset)) - | 2 -...... - 2490 | call drfftf(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-new.F:2507:31: - - 2303 | > dcpl_mb(tmpy(1,nb)+offset)) - | 2 -...... - 2507 | call dcfftf(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:4018:35: - - 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) - | 2 -...... - 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:24: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:31: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:27: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:34: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:27: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:34: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:24: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 3828 | call drfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:31: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 3828 | call drfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dBs-mpi.F:663:24: - - 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), - | 2 -...... - 663 | > tmp1(int_mb(h_i1_start(1,op,nb))), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:664:24: - - 91 | > tmp2(int_mb(i2_start(1,nb)+1-1))) - | 2 -...... - 664 | > tmp2(int_mb(h_i2_start(1,op,nb)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:686:27: - - 114 | call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)), - | 2 -...... - 686 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:718:26: - - 146 | call MPI_SEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)), - | 2 -...... - 718 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:3286:26: - - 115 | > stupid_msglen,stupid_scomplex, - | 2 -...... - 3286 | > 2*stupid_msglen,stupid_integer, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). -D3dBs-mpi.F:3339:27: - - 1338 | call MPI_ISEND(A(indx), - | 2 -...... - 3339 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/COMPLEX(4)). -D3dBs-mpi.F:3340:27: - - 1339 | > stupid_msglen,stupid_scomplex, - | 2 -...... - 3340 | > 2*stupid_msglen,stupid_integer, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). -D3dBs-mpi.F:5218:25: - - 5120 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 5218 | call MPI_Allreduce(sum,real_mb(sumall(1)), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D3dB-mpi.F:502:27: - - 502 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), - | 1 -...... - 692 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D3dB-mpi.F:534:26: - - 534 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), - | 1 -...... - 724 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D3dB-mpi.F:881:28: - - 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 881 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -D3dB-mpi.F:881:40: - - 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 881 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -D3dB-mpi.F:946:25: - - 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 946 | call MPI_Allreduce(sum,dbl_mb(sumall(1)), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D3dB-mpi.F:1127:17: - - 669 | call ycopy(msglen,tmp1(int_mb(h_i1_start(1,op,nb))),1, - | 2 -...... - 1127 | > tmp1(int_mb(i1_start(1,nbb)+1-1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D3dB-mpi.F:1128:17: - - 670 | > tmp2(int_mb(h_i2_start(1,op,nb))),1) - | 2 -...... - 1128 | > tmp2(int_mb(i2_start(1,nbb)+1-1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D3dB-mpi.F:3257:29: - - 2766 | call dread(iunit,tmp,(nx(nb)+2)*ny(nb)) - | 2 -...... - 3257 | call dread(iunit,tmp,(nx(nb))*ny(nb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-mpi.F:3312:29: - - 2814 | call MPI_RECV(tmp, - | 2 -...... - 3312 | call MPI_RECV(tmp, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-mpi.F:3901:72: - - 3901 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:3901:72: - - 3901 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:4141:72: - - 4141 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:4141:72: - - 4141 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:4858:30: - - 4271 | call dwrite(iunit,tmp,(nx(nb)+2)*ny(nb)) - | 2 -...... - 4858 | call dwrite(iunit,tmp,(nx(nb))*ny(nb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-mpi.F:5162:72: - - 5162 | > dcpl_mb(tmp2(1))) !*** map3to1 operation *** - | 1 -Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:5162:72: - - 5162 | > dcpl_mb(tmp2(1))) !*** map3to1 operation *** - | 1 -Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:6107:21: - - 478 | > tmp1(int_mb(h_i1_start(1,op,nb))), - | 2 -...... - 6107 | > tmp1(int_mb(ic1_start(1)+1-1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-mpi.F:6108:21: - - 479 | > tmp2(int_mb(h_i2_start(1,op,nb)))) - | 2 -...... - 6108 | > tmp2(int_mb(ic2_start(1)+1-1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-mpi.F:6984:26: - - 693 | > stupid_msglen,stupid_double, - | 2 -...... - 6984 | > 2*stupid_msglen,stupid_integer, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). -D3dB-mpi.F:7037:27: - - 1621 | call MPI_ISEND(A(indx), - | 2 -...... - 7037 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/COMPLEX(8)). -D3dB-mpi.F:7038:27: - - 1622 | > stupid_msglen,stupid_complex, - | 2 -...... - 7038 | > 2*stupid_msglen,stupid_integer, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D3dB' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D3dB' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a D3dB-new.o D3dBs-new.o generate_map_indexes.o hilbert.o hcurve.o olist.o trans.o D3dB_pfft.o D3dBs_pfft.o D3dB-mpi.o D3dBs-mpi.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D3dB' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D3dB' -Making all in Pneb -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Pneb' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Pneb' -Compiling Pneb.F... -Pneb.F:2045:55: - - 2044 | call Parallela_Brdcst_values(1,MASTER,2*(vindex-1),V) - | 2 - 2045 | call Parallela_Brdcst_values(1,MASTER,(sindex-1),S) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Pneb.F:1589:54: - - 1589 | if (np.gt.1) call C3dB_Vector_SumAll(2*nsize,hml) - | 1 -...... - 3223 | if (np.gt.1) call C3dB_Vector_SumAll(nsize,hml) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Pneb.F:4542:51: - - 1097 | call Parallel_shared_vector_zero(.true.,2*nsize,w) - | 2 -...... - 4542 | call Parallel_shared_vector_zero(.true.,nall,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Pneb.F:4550:35: - - 4518 | call C1dB_Vector_SumAll(2*nall,B) - | 2 -...... - 4550 | call C1dB_Vector_SumAll(nall,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Pneb.F:1268:72: - - 1268 | > dcpl_mb(mat_tmp(1)),hml) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -Pneb.F:2564:26: - - 1913 | call ycopy(2*nsize,hml,1,gml,1) - | 2 -...... - 2564 | call ycopy(2*nbrill,0.0d0,0,dbl_mb(sm2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Pneb.F:2564:34: - - 1913 | call ycopy(2*nsize,hml,1,gml,1) - | 2 -...... - 2564 | call ycopy(2*nbrill,0.0d0,0,dbl_mb(sm2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Pneb.F:2576:72: - - 2576 | > sum2) - | 1 -Warning: Type mismatch in argument 'y1' at (1); passed REAL(8) to COMPLEX(8) -Pneb.F:2576:72: - - 2576 | > sum2) - | 1 -Warning: Type mismatch in argument 'y2' at (1); passed REAL(8) to COMPLEX(8) -Pneb.F:2576:31: - - 2576 | > sum2) - | 1 -Warning: Rank mismatch in argument 'hml' at (1) (rank-1 and scalar) -Pneb.F:2579:72: - - 2579 | call Pneb_makeOrtho(ms,nbq,npack1,dbl_mb(a_shift)) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed REAL(8) to COMPLEX(8) -Pneb.F:2583:72: - - 2583 | > sum3) - | 1 -Warning: Type mismatch in argument 'y1' at (1); passed REAL(8) to COMPLEX(8) -Pneb.F:2583:72: - - 2583 | > sum3) - | 1 -Warning: Type mismatch in argument 'y2' at (1); passed REAL(8) to COMPLEX(8) -Pneb.F:2583:31: - - 2583 | > sum3) - | 1 -Warning: Rank mismatch in argument 'hml' at (1) (rank-1 and scalar) -Pneb.F:2834:35: - - 2834 | call Cram_cc_zdot(nb,dbl_mb(index11),dbl_mb(index21),wc1) - | 1 -...... - 4495 | call Cram_cc_zdot(nbq,Y(indx), Y(indx2),z1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Pneb.F:2834:51: - - 2834 | call Cram_cc_zdot(nb,dbl_mb(index11),dbl_mb(index21),wc1) - | 1 -...... - 4495 | call Cram_cc_zdot(nbq,Y(indx), Y(indx2),z1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Pneb.F:3125:72: - - 3125 | > tmp) - | 1 -Warning: Type mismatch in argument 'y1' at (1); passed REAL(8) to COMPLEX(8) -Pneb.F:3125:72: - - 3125 | > tmp) - | 1 -Warning: Type mismatch in argument 'y2' at (1); passed REAL(8) to COMPLEX(8) -Pneb.F:3125:29: - - 3125 | > tmp) - | 1 -Warning: Rank mismatch in argument 'hml' at (1) (rank-1 and scalar) -Pneb.F:4472:72: - - 4472 | > dbl_mb(svec_shift)) - | 1 -Warning: Type mismatch in argument 'y' at (1); passed REAL(8) to COMPLEX(8) -Pneb.F:5272:60: - - 5272 | > nbsize*4*(ne(1)*ne(1)+ne(2)*ne(2)),C) - | 1 -...... - 5416 | > nbsize*8*(ne(1)*ne(1)+ne(2)*ne(2)),C) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Pneb.F:5600:30: - - 1886 | call dscal_omp(2*nsize,alpha,hml,1) - | 2 -...... - 5600 | call DSCAL_OMP(nn,alpha,M,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Pneb.F:5817:64: - - 1970 | call Parallel_shared_vector_copy(.true.,2*nsize,hml,gml) - | 2 -...... - 5817 | > nbsize*8*(ne(1)*ne(1)+ne(2)*ne(2)),K,U) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Pneb.F:5817:66: - - 1970 | call Parallel_shared_vector_copy(.true.,2*nsize,hml,gml) - | 2 -...... - 5817 | > nbsize*8*(ne(1)*ne(1)+ne(2)*ne(2)),K,U) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Pneb.F:5524:15: - - 5524 | real*8 sum - | ^~~ -Warning: 'sum' may be used uninitialized [-Wmaybe-uninitialized] -Pneb.F:5770:26: - - 5770 | integer nb,nb1,nb2,ishift3,ishift4,nbsize,nn,i - | ^~~~~~~ -Warning: 'ishift3' may be used uninitialized [-Wmaybe-uninitialized] -Pneb.F:5867:26: - - 5867 | integer nb,nb1,nb2,ishift3,ishift4 - | ^~~~~~~ -Warning: 'ishift3' may be used uninitialized [-Wmaybe-uninitialized] -Pneb.F:5979:72: - - 5979 | > 4*ne(ms)*ne(ms)*nbsize,A) - | ^ -Warning: 'ms' may be used uninitialized [-Wmaybe-uninitialized] -Pneb.F:5950:15: - - 5950 | integer ms,ms1,ms2,shift2,ishift2,k - | ^~ -note: 'ms' was declared here -Pneb.F:6042:72: - - 6042 | > 8*ne(ms)*ne(ms)*nbsize,A) - | ^ -Warning: 'ms' may be used uninitialized [-Wmaybe-uninitialized] -Pneb.F:6013:15: - - 6013 | integer ms,ms1,ms2,shift2,ishift2,k - | ^~ -note: 'ms' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Pneb' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Pneb' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a Pneb.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Pneb' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Pneb' -Making all in K1dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/K1dB' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/K1dB' -Compiling K1dB.F... -Compiling K1dB-mpi.F... -K1dB-mpi.F:73:27: - - 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 73 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -K1dB-mpi.F:73:39: - - 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 73 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -K1dB-mpi.F:209:28: - - 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 209 | call MPI_Allreduce(sum,dbl_mb(sumall(1)), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/K1dB' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/K1dB' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a K1dB.o K1dB-mpi.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/K1dB' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/K1dB' -Making all in C1dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C1dB' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C1dB' -Compiling C1dB.F... -Compiling C1dB-mpi.F... -C1dB-mpi.F:86:27: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -C1dB-mpi.F:86:39: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -C1dB-mpi.F:234:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 234 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -C1dB-mpi.F:300:32: - - 174 | call stupid_icopy8to4(1,isum,iisum) - | 2 -...... - 300 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -C1dB-mpi.F:305:48: - - 177 | call stupid_icopy4to8(1,isumall,isum) - | 2 -...... - 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C1dB' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C1dB' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a C1dB.o C1dB-mpi.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C1dB' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C1dB' -Making all in C3dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C3dB' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C3dB' -Compiling C3dB-new.F... -Compiling c_trans.F... -Compiling C3dB_pfft.F... -Compiling C3dB-mpi.F... -C3dB-new.F:841:61: - - 828 | call Parallel_shared_vector_zero(.true.,2*nfft3d_map(nb),A) - | 2 -...... - 841 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -C3dB-new.F:873:61: - - 861 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 873 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -C3dB-new.F:873:63: - - 861 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 873 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -C3dB-new.F:2037:35: - - 2011 | call RCV(9+MSGDBL,tmp(k),mdtob(msglen),rcv_len, - | 2 -...... - 2037 | call RCV(9+MSGINT,idum,mitob(msglen),rcv_len, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -C3dB-new.F:2039:35: - - 2010 | call SND(9+MSGINT,idum,mitob(msglen),source,1) - | 2 -...... - 2039 | call SND(9+MSGDBL,tmp,mdtob(msglen),dest,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -C3dB-new.F:3409:39: - - 3348 | call C3dB_Vector_SumAll(2,suma) - | 2 -...... - 3409 | call C3dB_Vector_SumAll(nn*ne,sumall) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -C3dB-mpi.F:688:24: - - 492 | > tmp1(int_mb(h_i1_start(1,op,nb))), - | 2 -...... - 688 | > tmp1(int_mb(h_i1_start(1,op,nb))), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -C3dB-mpi.F:689:24: - - 493 | > tmp2(int_mb(h_i2_start(1,op,nb)))) - | 2 -...... - 689 | > tmp2(int_mb(h_i2_start(1,op,nb)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -C3dB-mpi.F:713:27: - - 517 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), - | 2 -...... - 713 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -C3dB-mpi.F:745:26: - - 549 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), - | 2 -...... - 745 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -C3dB-mpi.F:909:28: - - 819 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 909 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -C3dB-mpi.F:909:40: - - 819 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 909 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -C3dB-mpi.F:972:25: - - 819 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 972 | call MPI_Allreduce(sum,dbl_mb(sumall(1)), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -C3dB-mpi.F:2881:29: - - 2605 | call dread(iunit,tmp,2*nx(nb)*ny(nb)) - | 2 -...... - 2881 | call dread(iunit,tmp,(nx(nb))*ny(nb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -C3dB-mpi.F:2928:29: - - 2653 | call MPI_RECV(tmp, - | 2 -...... - 2928 | call MPI_RECV(tmp, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -C3dB-mpi.F:3035:72: - - 3035 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) -C3dB-mpi.F:3035:72: - - 3035 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) -C3dB-mpi.F:3576:72: - - 3576 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) -C3dB-mpi.F:3576:72: - - 3576 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) -C3dB-mpi.F:4296:30: - - 3709 | call dwrite(iunit,tmp,2*nx(nb)*ny(nb)) - | 2 -...... - 4296 | call dwrite(iunit,tmp,(nx(nb))*ny(nb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C3dB' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C3dB' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a C3dB-new.o c_trans.o C3dB_pfft.o C3dB-mpi.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C3dB' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C3dB' -Making all in DMatrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/DMatrix' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/DMatrix' -Compiling DMatrix.F... -Compiling DMatrix-mpi.F... -DMatrix-mpi.F:1626:26: - - 1268 | call MPI_Bcast(work2,stupid_msglen,stupid_double, - | 2 -...... - 1626 | call MPI_Bcast(beta,stupid_msglen,stupid_double, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -DMatrix-mpi.F:1672:21: - - 1268 | call MPI_Bcast(work2,stupid_msglen,stupid_double, - | 2 -...... - 1672 | call MPI_Bcast(v2,stupid_msglen,stupid_double, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -DMatrix-mpi.F:1893:25: - - 1610 | call MPI_AllReduce(mu0,mu,stupid_msglen, - | 2 -...... - 1893 | call MPI_AllReduce(work1,eig,stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -DMatrix-mpi.F:1893:31: - - 1610 | call MPI_AllReduce(mu0,mu,stupid_msglen, - | 2 -...... - 1893 | call MPI_AllReduce(work1,eig,stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -DMatrix-mpi.F:1946:25: - - 1610 | call MPI_AllReduce(mu0,mu,stupid_msglen, - | 2 -...... - 1946 | call MPI_AllReduce(work1,tu,stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -DMatrix-mpi.F:1946:31: - - 1610 | call MPI_AllReduce(mu0,mu,stupid_msglen, - | 2 -...... - 1946 | call MPI_AllReduce(work1,tu,stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -DMatrix-mpi.F:3097:26: - - 1268 | call MPI_Bcast(work2,stupid_msglen,stupid_double, - | 2 -...... - 3097 | call MPI_Bcast(beta,stupid_msglen,stupid_double, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -DMatrix-mpi.F:3142:21: - - 1268 | call MPI_Bcast(work2,stupid_msglen,stupid_double, - | 2 -...... - 3142 | call MPI_Bcast(r2,stupid_msglen,stupid_double, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/DMatrix' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/DMatrix' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a DMatrix.o DMatrix-mpi.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/DMatrix' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/DMatrix' -Making all in CMatrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/CMatrix' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/CMatrix' -Compiling CMatrix.F... -Compiling CMatrix-mpi.F... -CMatrix-mpi.F:1070:39: - - 288 | call Parallel_shared_vector_zero(.true.,ne0,Bcol(1+(j-1)*ne0)) - | 2 -...... - 1070 | > C) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -CMatrix-mpi.F:1100:27: - - 1100 | call MPI_Bcast(work1,stupid_msglen, - | 1 -...... - 1244 | call MPI_Bcast(work2,stupid_msglen,stupid_complex, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -CMatrix-mpi.F:1123:25: - - 1123 | call MPI_Reduce(work2,work1,stupid_msglen, - | 1 -...... - 1266 | call MPI_Reduce(work1,work2,stupid_msglen,stupid_complex, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -CMatrix-mpi.F:1123:31: - - 1123 | call MPI_Reduce(work2,work1,stupid_msglen, - | 1 -...... - 1266 | call MPI_Reduce(work1,work2,stupid_msglen,stupid_complex, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -CMatrix-mpi.F:1138:51: - - 1138 | call DAXPY_OMP(nc(taskid_j+1),1.0d0,work1(shift),iwrk, - | 1 -...... - 1280 | > work2(shift),1, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -CMatrix-mpi.F:1139:42: - - 1139 | > C(i+1,1),mc(taskid_i+1)) - | 1 -...... - 1281 | > C(1,j+1),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -CMatrix-mpi.F:1849:25: - - 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, - | 2 -...... - 1849 | call MPI_AllReduce(work1,eig,stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -CMatrix-mpi.F:1849:31: - - 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, - | 2 -...... - 1849 | call MPI_AllReduce(work1,eig,stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -CMatrix-mpi.F:1902:25: - - 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, - | 2 -...... - 1902 | call MPI_AllReduce(work1,tu,stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -CMatrix-mpi.F:1902:31: - - 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, - | 2 -...... - 1902 | call MPI_AllReduce(work1,tu,stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -CMatrix-mpi.F:1941:27: - - 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, - | 2 -...... - 1941 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_complex, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -CMatrix-mpi.F:1941:31: - - 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, - | 2 -...... - 1941 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_complex, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -CMatrix-mpi.F:2186:49: - - 2186 | integer kk,iwrk,icur,jcur,ierr,shift,shft,shft2,shft3 - | ^~~~~ -Warning: 'shft2' may be used uninitialized [-Wmaybe-uninitialized] -CMatrix-mpi.F:2186:55: - - 2186 | integer kk,iwrk,icur,jcur,ierr,shift,shft,shft2,shft3 - | ^~~~~ -Warning: 'shft3' may be used uninitialized [-Wmaybe-uninitialized] -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/CMatrix' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/CMatrix' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a CMatrix.o CMatrix-mpi.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/CMatrix' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/CMatrix' -Making all in TMatrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TMatrix' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TMatrix' -Compiling dgemm_omp.F... -Compiling dgamm_omp.F... -Compiling daxpy_omp.F... -Compiling saxpy_omp.F... -Compiling dscal_omp.F... -Compiling zscal_omp.F... -Compiling ffm_multiply_omp_group.F... -Compiling zgemm_omp.F... -Compiling sgemm_omp.F... -Compiling ffw_multiply_omp_group.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TMatrix' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TMatrix' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a dgemm_omp.o dgamm_omp.o daxpy_omp.o saxpy_omp.o dscal_omp.o zscal_omp.o ffm_multiply_omp_group.o zgemm_omp.o sgemm_omp.o ffw_multiply_omp_group.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TMatrix' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TMatrix' -Making all in control -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/control' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/control' -Compiling control.F... -Compiling psi_get_version.F... -Compiling psi_get_ne.F... -Compiling cpsi_get_header.F... -Compiling psi_get_header.F... -Compiling rho_check_header.F... -Compiling get_psp_type.F... -cpsi_get_header.F:45:22: - - 44 | call iread(4,version,1) - | 2 - 45 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:53:25: - - 52 | call iread(4,version,1) - | 2 - 53 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:56:25: - - 52 | call iread(4,version,1) - | 2 -...... - 56 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:74:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:80:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:58:25: - - 57 | call iread(4,version,1) - | 2 - 58 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:48:22: - - 44 | call iread(4,version,1) - | 2 -...... - 48 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:57:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 56 | msglen = 3 - 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:63:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:124:22: - - 52 | call iread(4,version,1) - | 2 -...... - 124 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:127:22: - - 52 | call iread(4,version,1) - | 2 -...... - 127 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:135:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:141:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:53:22: - - 52 | call iread(4,version,1) - | 2 - 53 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:56:22: - - 52 | call iread(4,version,1) - | 2 -...... - 56 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:64:49: - - 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 63 | msglen = 3 - 64 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:70:49: - - 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:157:22: - - 52 | call iread(4,version,1) - | 2 -...... - 157 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:160:22: - - 52 | call iread(4,version,1) - | 2 -...... - 160 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:168:49: - - 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 168 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:174:49: - - 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 174 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:257:22: - - 52 | call iread(4,version,1) - | 2 -...... - 257 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:260:22: - - 52 | call iread(4,version,1) - | 2 -...... - 260 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:271:49: - - 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 271 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:277:49: - - 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 277 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:363:22: - - 52 | call iread(4,version,1) - | 2 -...... - 363 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:366:22: - - 52 | call iread(4,version,1) - | 2 -...... - 366 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:377:49: - - 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 377 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:383:49: - - 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 383 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:80:52: - - 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -control.F:5103:26: - - 5103 | > dbl_mb(kvs(1))) - | 1 -...... - 6035 | if (.not.btdb_get(rtdb,'nwpw:3x3ne_virtual',mt_log,1,value)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -control.F:1583:54: - - 1583 | if (.not.btdb_put(rtdb,rtdb_unita,mt_dbl,9,unita)) then - | 1 -...... - 6359 | > mt_dbl,1,wcut_atom)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control_gga.fh:372:60: - - 64 | value = rtdb_put(rtdb,'cpsd:ispin',mt_int,1,2) - | 2 -...... - 372 | value = value.and.rtdb_put(rtdb,'pspw:HFX',mt_log,1,.true.) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -control.F:663:22: - - 663 | call ycopy(9,unita,1,unita_frozen,1) - | 1 -...... - 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control.F:1061:22: - - 1061 | call ycopy(9,unita,1,unita_frozen,1) - | 1 -...... - 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control.F:1099:22: - - 1099 | call ycopy(9,unita,1,unita_frozen,1) - | 1 -...... - 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control.F:1175:25: - - 1175 | call ycopy(9,unita,1,unita_frozen,1) - | 1 -...... - 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control.F:1179:58: - - 1179 | > btdb_put(rtdb,rtdb_unitaf,mt_dbl,9,unita_frozen) - | 1 -...... - 6359 | > mt_dbl,1,wcut_atom)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control.F:1193:28: - - 1193 | call ycopy(9,unita,1,unita_frozen,1) - | 1 -...... - 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control.F:1197:58: - - 1197 | > btdb_put(rtdb,rtdb_unitaf,mt_dbl,9,unita_frozen) - | 1 -...... - 6359 | > mt_dbl,1,wcut_atom)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control.F:1203:22: - - 1203 | call ycopy(9,unita,1,unita_frozen,1) - | 1 -...... - 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control.F:2573:19: - - 2573 | call ycopy(9,unita_in,1,unita,1) - | 1 -...... - 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -control.F:2582:52: - - 2582 | if (.not.btdb_put(rtdb,rtdb_unita,mt_dbl,9,unita)) - | 1 -...... - 6359 | > mt_dbl,1,wcut_atom)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control.F:2601:19: - - 2601 | call ycopy(9,unita,1,unita_out,1) - | 1 -...... - 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control.F:2632:19: - - 2632 | call ycopy(9,unita_in,1,unita_frozen,1) - | 1 -...... - 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -control.F:2641:52: - - 2641 | if (.not.btdb_put(rtdb,rtdb_unita,mt_dbl,9,unita)) - | 1 -...... - 6359 | > mt_dbl,1,wcut_atom)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -control.F:4334:53: - - 4334 | if (.not.btdb_put(rtdb,rtdb_name(1:k),mt_log,1,reset)) - | 1 -...... - 6359 | > mt_dbl,1,wcut_atom)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/control' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/control' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a control.o psi_get_ne.o psi_get_version.o psi_get_header.o cpsi_get_header.o rho_check_header.o get_psp_type.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/control' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/control' -Making all in lattice -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/lattice' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/lattice' -Compiling lattice.f... -Compiling mask_init.F... -Compiling pack.F... -Compiling cloak.F... -Compiling cram.F... -Compiling balance.F... -Compiling c_balance.F... -Compiling G_init.F... -Compiling c_G_init.F... -Compiling cstrfac.F... -Compiling strfac.F... -lattice.f:1160:19: - - 1029 | call ycopy(9,unitg,1,ub,1) - | 2 -...... - 1160 | call ycopy(9,0.0d0,0,a,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -lattice.f:1165:26: - - 1029 | call ycopy(9,unitg,1,ub,1) - | 2 -...... - 1165 | call ycopy(6*n2ft3d,0.0d0,0,xs,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -lattice.f:1435:26: - - 1029 | call ycopy(9,unitg,1,ub,1) - | 2 -...... - 1435 | call ycopy(3*n2ft3d,0.0d0,0,r,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -lattice.f:1509:26: - - 1029 | call ycopy(9,unitg,1,ub,1) - | 2 -...... - 1509 | call ycopy(3*n2ft3d,0.0d0,0,r,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -lattice.f:1710:24: - - 1029 | call ycopy(9,unitg,1,ub,1) - | 2 -...... - 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_balance.F:457:24: - - 390 | > A(indx), - | 2 -...... - 457 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_balance.F:475:24: - - 408 | > A(indx), - | 2 -...... - 475 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -balance.F:483:24: - - 416 | > A(indx), - | 2 -...... - 483 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). -balance.F:501:24: - - 434 | > A(indx), - | 2 -...... - 501 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). -pack.F:2993:66: - - 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) - | 2 -...... - 2993 | call Parallel_shared_vector_copy(.true.,(nida(nb)+nidb(nb)),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pack.F:2993:68: - - 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) - | 2 -...... - 2993 | call Parallel_shared_vector_copy(.true.,(nida(nb)+nidb(nb)),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pack.F:469:55: - - 469 | call Parallel_shared_vector_zero(.true.,2*nfft3d,A) - | 1 -...... - 696 | call Parallel_shared_vector_zero(.true.,nfft3d,A) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pack.F:758:24: - - 757 | call icopy(nfft3d,A,1,int_mb(tmp1(1)),1) - | 2 - 758 | call icopy(nfft3d,0,0,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cram.F:223:26: - - 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) - | 2 - 223 | call ycopy(2*nfft3d,0.0d0,0,A,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cram.F:352:28: - - 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) - | 2 -...... - 352 | call ycopy(nfft3d,A,1,dbl_mb(tmp1(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cram.F:401:24: - - 400 | call icopy(nfft3d,A,1,int_mb(tmp1(1)),1) - | 2 - 401 | call icopy(nfft3d,0,0,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cram.F:983:45: - - 743 | call C3dB_Vector_SumAll(2*ne,sum) - | 2 -...... - 983 | if (np.gt.1) call C3dB_Vector_SumAll(2,tsum) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cram.F:1290:42: - - 1047 | sum = ydot(2*int_mb(nidb2_list(1)+nb),A,1,B,1) - | 2 -...... - 1290 | sum = ydot(int_mb(nidb2_list(1)+nb),A(1),1,B(1),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cram.F:1290:49: - - 1047 | sum = ydot(2*int_mb(nidb2_list(1)+nb),A,1,B,1) - | 2 -...... - 1290 | sum = ydot(int_mb(nidb2_list(1)+nb),A(1),1,B(1),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cram.F:1408:66: - - 1387 | > 2*(int_mb(nidb2_list(1)+nb)),A,B) - | 2 -...... - 1408 | > (int_mb(nidb2_list(1)+nb)),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cram.F:1408:68: - - 1387 | > 2*(int_mb(nidb2_list(1)+nb)),A,B) - | 2 -...... - 1408 | > (int_mb(nidb2_list(1)+nb)),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/lattice' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/lattice' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a lattice.o mask_init.o pack.o cloak.o cram.o balance.o c_balance.o G_init.o c_G_init.o strfac.o cstrfac.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/lattice' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/lattice' -Making all in io -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/io' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/io' -Compiling compressed_io.c... -Compiling nwpw_message.F... -Compiling second.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/io' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/io' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a compressed_io.o nwpw_message.o second.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/io' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/io' -Making all in ion -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion' -Making all in shake -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' -Compiling center.f... -Compiling ion_FixIon.F... -Compiling incell1.f... -Compiling incell2.f... -Compiling incell3.f... -Compiling unfold.f... -Compiling xyz.F... -Compiling ion.F... -Compiling katm_list.F... -Compiling fcoord.f... -Compiling seperate_molpsp.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' -Compiling seperate_pointcharge.F... -Compiling ion_scaling_atoms.F... -seperate_molpsp.F:199:72: - - 199 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: - - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_molpsp.F:199:72: - - 199 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: - - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_molpsp.F:199:72: - - 199 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: - - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_molpsp.F:199:72: - - 199 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: - - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_molpsp.F:199:72: - - 199 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: - - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_molpsp.F:199:72: - - 199 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: - - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_molpsp.F:199:72: - - 199 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: - - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_pointcharge.F:210:72: - - 210 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: - - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_pointcharge.F:210:72: - - 210 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: - - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_pointcharge.F:210:72: - - 210 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: - - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_pointcharge.F:210:72: - - 210 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: - - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_pointcharge.F:210:72: - - 210 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: - - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_pointcharge.F:210:72: - - 210 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: - - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -seperate_pointcharge.F:210:72: - - 210 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: - - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) - | ^~~~~ -note: 'nion3' declared here -ion.F:815:15: - - 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) - | 1 -Warning: Missing actual argument for argument '_formal_23' at (1) -ion.F:4867:27: - - 4714 | call ycopy(N,0.0d0,0,G1,1) - | 2 -...... - 4867 | call ycopy(nat3*nat3,hess,1,hessp,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -ion.F:117:56: - - 117 | value = btdb_put(rtdb,"nwpw:ke_count",mt_int,1,ke_count) - | 1 -...... - 4520 | > nhess,dbl_mb(ihess(1)))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ion.F:397:57: - - 397 | if (.not.btdb_get(rtdb,"nwpw:ke_count",mt_int,1,ke_count)) - | 1 -...... - 4483 | > nhess,dbl_mb(ihess(1))) .and. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ion.F:758:15: - - 758 | if (.not. beom_tag_to_element(t,symbol,name,q)) - | 1 -Warning: Missing actual argument for argument '_formal_23' at (1) -ion.F:3071:26: - - 3071 | call ycopy((3*nion),rion,1,dbl_mb(r1(1)),1) - | 1 -...... - 4714 | call ycopy(N,0.0d0,0,G1,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling shake_chain.F... -Compiling shake_chain2.F... -Compiling shake_chain3.F... -Compiling shake_analysis.F... -Compiling shake_bonddiff.F... -Compiling molecular.F... -Compiling pspw_molecule.c... -Compiling pspw_atom.c... -Compiling pspw_bond.c... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' -ion.F:1951:40: - - 1951 | integer function ion_rion_indx_ptr(indx) - | ^ -Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a center.o ion_FixIon.o incell1.o incell2.o incell3.o unfold.o xyz.o ion.o katm_list.o fcoord.o seperate_molpsp.o seperate_pointcharge.o ion_scaling_atoms.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion' -Making all in pseudopotential -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential' -Compiling psp_generator_input.F... -Compiling pspsolve.c... -Compiling hgh_parse.c... -Compiling teter_parse.c... -Compiling cpi_parse.c... -Compiling carter_parse.c... -Compiling qmmm_parse.c... -Compiling get_word.c... -Compiling name.c... -Compiling loggrid.c... -Compiling pred_cor.c... -Compiling spline.c... -hgh_parse.c: In function 'hgh_parse_': -hgh_parse.c:48:14: warning: unused variable 'words' [-Wunused-variable] - 48 | char words[20][80]; - | ^~~~~ -hgh_parse.c:47:19: warning: unused variable 'value' [-Wunused-variable] - 47 | int argc,value; - | ^~~~~ -hgh_parse.c:47:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 47 | int argc,value; - | ^~~~ -hgh_parse.c:46:14: warning: unused variable 'line' [-Wunused-variable] - 46 | char line[255]; - | ^~~~ -hgh_parse.c:29:14: warning: unused variable 'nmax_l' [-Wunused-variable] - 29 | int nmax_l[4]; - | ^~~~~~ -hgh_parse.c:26:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] - 26 | double rlocal_out; - | ^~~~~~~~~~ -hgh_parse.c:25:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] - 25 | int lmax_out,locp_out; - | ^~~~~~~~ -hgh_parse.c:25:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] - 25 | int lmax_out,locp_out; - | ^~~~~~~~ -get_word.c: In function 'get_line': -get_word.c:23:5: warning: old-style function definition [-Wold-style-definition] - 23 | int get_line(stream,line,maxlen) - | ^~~~~~~~ -get_word.c: In function 'to_eoln': -get_word.c:43:5: warning: old-style function definition [-Wold-style-definition] - 43 | int to_eoln(stream) - | ^~~~~~~ -teter_parse.c: In function 'teter_parse_': -teter_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 60 | int argc; - | ^~~~ -teter_parse.c:49:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 49 | double r0,xx; - | ^~ -carter_parse.c: In function 'carter_parse_': -carter_parse.c:62:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 62 | int argc; - | ^~~~ -carter_parse.c:54:35: warning: unused variable 'e999' [-Wunused-variable] - 54 | double r2well,rcore[10],e99,e999; - | ^~~~ -carter_parse.c:54:31: warning: unused variable 'e99' [-Wunused-variable] - 54 | double r2well,rcore[10],e99,e999; - | ^~~ -carter_parse.c:52:14: warning: unused variable 'n' [-Wunused-variable] - 52 | int n[10]; - | ^ -carter_parse.c:51:17: warning: unused variable 'xx' [-Wunused-variable] - 51 | double r0,xx; - | ^~ -carter_parse.c:51:14: warning: unused variable 'r0' [-Wunused-variable] - 51 | double r0,xx; - | ^~ -carter_parse.c:50:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] - 50 | int lmax,locp,lmaxp; - | ^~~~~ -carter_parse.c:48:22: warning: unused variable 'rmax' [-Wunused-variable] - 48 | double drl=0.0,rmax; - | ^~~~ -carter_parse.c:47:7: warning: unused variable 'pspl' [-Wunused-variable] - 47 | **pspl; - | ^~~~ -carter_parse.c:46:7: warning: unused variable 'psil' [-Wunused-variable] - 46 | **psil, - | ^~~~ -carter_parse.c:45:66: warning: unused variable 'sc_drhol' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~~~ -carter_parse.c:45:56: warning: unused variable 'sc_drho' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~~ -carter_parse.c:45:46: warning: unused variable 'sc_rhol' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~~ -carter_parse.c:45:37: warning: unused variable 'sc_rho' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~ -carter_parse.c:45:30: warning: unused variable 'tmp2' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~ -carter_parse.c:45:24: warning: unused variable 'tmp' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~ -carter_parse.c:45:19: warning: unused variable 'rl' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~ -carter_parse.c:42:18: warning: unused variable 'l' [-Wunused-variable] - 42 | int i,k,l,p,p1; - | ^ -carter_parse.c:41:15: warning: unused variable 'nl' [-Wunused-variable] - 41 | int *nl; - | ^~ -carter_parse.c:39:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] - 39 | double over_fourpi; - | ^~~~~~~~~~~ -In file included from pspsolve.c:16: -rpspsolve.c: In function 'rpspsolve_': -qmmm_parse.c: In function 'qmmm_parse_': -qmmm_parse.c:52:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 52 | int argc; - | ^~~~ -qmmm_parse.c:45:41: warning: unused variable 's_sigma' [-Wunused-variable] - 45 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ -pred_cor.c: In function 'Predictor_In': -pred_cor.c:40:9: warning: old-style function definition [-Wold-style-definition] - 40 | double Predictor_In(i,y,f) - | ^~~~~~~~~~~~ -pred_cor.c: In function 'Predictor_Out': -pred_cor.c:84:9: warning: old-style function definition [-Wold-style-definition] - 84 | double Predictor_Out(i,y,f) - | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Corrector_In': -pred_cor.c:129:9: warning: old-style function definition [-Wold-style-definition] - 129 | double Corrector_In(i,y,f) - | ^~~~~~~~~~~~ -pred_cor.c: In function 'Corrector_In_F': -pred_cor.c:171:9: warning: old-style function definition [-Wold-style-definition] - 171 | double Corrector_In_F(i,f) - | ^~~~~~~~~~~~~~ -pred_cor.c: In function 'Corrector_Out': -pred_cor.c:214:9: warning: old-style function definition [-Wold-style-definition] - 214 | double Corrector_Out(i,y,f) - | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Derivative7_1': -pred_cor.c:252:9: warning: old-style function definition [-Wold-style-definition] - 252 | double Derivative7_1(i,f) - | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Derivative7_2': -pred_cor.c:283:9: warning: old-style function definition [-Wold-style-definition] - 283 | double Derivative7_2(i,f) - | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Derivative7_3': -pred_cor.c:315:9: warning: old-style function definition [-Wold-style-definition] - 315 | double Derivative7_3(i,f) - | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Derivative7_4': -pred_cor.c:346:9: warning: old-style function definition [-Wold-style-definition] - 346 | double Derivative7_4(i,f) - | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Derivative7_5': -pred_cor.c:378:9: warning: old-style function definition [-Wold-style-definition] - 378 | double Derivative7_5(i,f) - | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Derivative7_6': -pred_cor.c:409:9: warning: old-style function definition [-Wold-style-definition] - 409 | double Derivative7_6(i,f) - | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Derivative7_7': -pred_cor.c:442:9: warning: old-style function definition [-Wold-style-definition] - 442 | double Derivative7_7(i,f) - | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Laplacian7_4': -pred_cor.c:473:9: warning: old-style function definition [-Wold-style-definition] - 473 | double Laplacian7_4(i,f) - | ^~~~~~~~~~~~ -pred_cor.c: In function 'Derivative5_1': -pred_cor.c:506:9: warning: old-style function definition [-Wold-style-definition] - 506 | double Derivative5_1(i,f) - | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Derivative5_2': -pred_cor.c:538:9: warning: old-style function definition [-Wold-style-definition] - 538 | double Derivative5_2(i,f) - | ^~~~~~~~~~~~~ -rpspsolve.c:49:9: warning: unused variable 'soutfile' [-Wunused-variable] - 49 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ -pred_cor.c: In function 'Derivative5_3': -pred_cor.c:575:9: warning: old-style function definition [-Wold-style-definition] - 575 | double Derivative5_3(i,f) - | ^~~~~~~~~~~~~ -rpspsolve.c:31:16: warning: unused variable 'l' [-Wunused-variable] - 31 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:31:10: warning: unused variable 'j' [-Wunused-variable] - 31 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:31:7: warning: unused variable 'i' [-Wunused-variable] - 31 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -pred_cor.c: In function 'Derivative5_4': -pred_cor.c:608:9: warning: old-style function definition [-Wold-style-definition] - 608 | double Derivative5_4(i,f) - | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Derivative5_5': -pred_cor.c:641:9: warning: old-style function definition [-Wold-style-definition] - 641 | double Derivative5_5(i,f) - | ^~~~~~~~~~~~~ -cpi_parse.c: In function 'cpi_parse_': -cpi_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 60 | int argc,value; - | ^~~~ -cpi_parse.c: In function 'cpi_Spline': -cpi_parse.c:400:6: warning: old-style function definition [-Wold-style-definition] - 400 | void cpi_Spline(x,y,n,yp1,ypn,y2,u) - | ^~~~~~~~~~ -cpi_parse.c: In function 'cpi_Splint': -cpi_parse.c:460:9: warning: old-style function definition [-Wold-style-definition] - 460 | double cpi_Splint(xa,ya,y2a,n,nx,x) - | ^~~~~~~~~~ -get_word.c: In function 'get_line': -get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] - 33 | if (c=='\n') - | ^ -get_word.c:28:11: note: 'c' was declared here - 28 | int c,i; - | ^ -loggrid.c: In function 'init_LogGrid': -loggrid.c:65:7: warning: old-style function definition [-Wold-style-definition] - 65 | void init_LogGrid(Z) - | ^~~~~~~~~~~~ -loggrid.c: In function 'dealloc_LogGrid': -loggrid.c:136:7: warning: old-style function definition [-Wold-style-definition] - 136 | void dealloc_LogGrid(grid) - | ^~~~~~~~~~~~~~~ -loggrid.c: In function 'index_r_LogGrid': -loggrid.c:170:6: warning: old-style function definition [-Wold-style-definition] - 170 | int index_r_LogGrid(r) - | ^~~~~~~~~~~~~~~ -loggrid.c: In function 'Integrate_LogGrid': -loggrid.c:242:9: warning: old-style function definition [-Wold-style-definition] - 242 | double Integrate_LogGrid(f) - | ^~~~~~~~~~~~~~~~~ -loggrid.c: In function 'Zero_LogGrid': -loggrid.c:304:9: warning: old-style function definition [-Wold-style-definition] - 304 | void Zero_LogGrid(grid) - | ^~~~~~~~~~~~ -loggrid.c: In function 'Copy_LogGrid': -loggrid.c:320:6: warning: old-style function definition [-Wold-style-definition] - 320 | void Copy_LogGrid(gridnew,gridold) - | ^~~~~~~~~~~~ -loggrid.c: In function 'Norm_LogGrid': -loggrid.c:344:8: warning: old-style function definition [-Wold-style-definition] - 344 | double Norm_LogGrid(M,gamma,u) - | ^~~~~~~~~~~~ -loggrid.c: In function 'Integrate2_LogGrid': -loggrid.c:379:8: warning: old-style function definition [-Wold-style-definition] - 379 | double Integrate2_LogGrid(M,nu,f) - | ^~~~~~~~~~~~~~~~~~ -loggrid.c: In function 'Derivative_LogGrid': -loggrid.c:408:9: warning: old-style function definition [-Wold-style-definition] - 408 | void Derivative_LogGrid(f,df) - | ^~~~~~~~~~~~~~~~~~ -spline.c: In function 'Spline': -Compiling grids.c... -spline.c:73:6: warning: old-style function definition [-Wold-style-definition] - 73 | void Spline(x,y,n,yp1,ypn,y2) - | ^~~~~~ -spline.c: In function 'Splint': -spline.c:135:9: warning: old-style function definition [-Wold-style-definition] - 135 | double Splint(xa,ya,y2a,n,nx,x) - | ^~~~~~ -spline.c: In function 'Log_to_Linear': -spline.c:189:9: warning: old-style function definition [-Wold-style-definition] - 189 | void Log_to_Linear(ulog,rl,ulin) - | ^~~~~~~~~~~~~ -spline.c: In function 'Log_to_Linear_zero': -spline.c:232:9: warning: old-style function definition [-Wold-style-definition] - 232 | void Log_to_Linear_zero(ulog,rl,ulin) - | ^~~~~~~~~~~~~~~~~~ -grids.c: In function 'init_Grids': -grids.c:40:9: warning: old-style function definition [-Wold-style-definition] - 40 | void init_Grids(Np) - | ^~~~~~~~~~ -grids.c: In function 'dealloc_Grid': -grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 142 | printf(" address: %lx\n", grid); - | ~~^ ~~~~ - | | | - | | double * - | long unsigned int -grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 147 | printf("%lx ", cur->grid); - | ~~^ ~~~~~~~~~ - | | | - | | double * - | long unsigned int -Compiling atom.c... -Compiling schrodin.c... -Compiling pauli.c... -atom.c: In function 'Thomas_Fermi': -atom.c:278:1: warning: old-style function definition [-Wold-style-definition] - 278 | Thomas_Fermi (Z, Vtmp) - | ^~~~~~~~~~~~ -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -atom.c: In function 'solve_Scattering_State_Atom': -Compiling dirac.c... -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ -atom.c: In function 'set_Solver_Atom': -atom.c:723:1: warning: old-style function definition [-Wold-style-definition] - 723 | set_Solver_Atom (solver) - | ^~~~~~~~~~~~~~~ -dirac.c: In function 'R_Dirac': -dirac.c:114:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 114 | Derivative_LogGrid (v, dv); - | ^ -In file included from dirac.c:12: -loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' - 36 | extern void Derivative_LogGrid(double *, double *); - | ^~~~~~~~ -dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] - 43 | L2, L0, - | ^~ -dirac.c: In function 'R_Dirac_Fixed_E': -dirac.c:368:25: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 368 | Derivative_LogGrid (v, dv); - | ^ -loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' - 36 | extern void Derivative_LogGrid(double *, double *); - | ^~~~~~~~ -dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] - 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -dirac.c: In function 'R_Dirac_FixedLogDeriv': -dirac.c:510:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 510 | Derivative_LogGrid (v, dv); - | ^ -loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' - 36 | extern void Derivative_LogGrid(double *, double *); - | ^~~~~~~~ -dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^~~~~ -dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^ -dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] - 457 | L2, L0, - | ^~ -dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] - 449 | int i, j, iteration, node, Ninf, Ngrid; - | ^~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:31:6: warning: old-style function definition [-Wold-style-definition] - 31 | void R_Schrodinger(n,l,v,mch,Eig,u,uprime) - | ^~~~~~~~~~~~~ -schrodin.c: In function 'R_Schrodinger_Fixed_E': -schrodin.c:277:6: warning: old-style function definition [-Wold-style-definition] - 277 | void R_Schrodinger_Fixed_E(n,l,v,match,E,u,uprime) - | ^~~~~~~~~~~~~~~~~~~~~ -schrodin.c: In function 'R_Schrodinger_Fixed_Logderiv': -schrodin.c:377:6: warning: old-style function definition [-Wold-style-definition] - 377 | void R_Schrodinger_Fixed_Logderiv(n,l,v,match,u_logderiv,Eig,u,uprime) - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -pauli.c: In function 'R_Pauli': -pauli.c:31:6: warning: old-style function definition [-Wold-style-definition] - 31 | void R_Pauli(n,l,Z,v,mch,Eig,u,uprime) - | ^~~~~~~ -pauli.c: In function 'R_Pauli_Fixed_E': -pauli.c:354:6: warning: old-style function definition [-Wold-style-definition] - 354 | void R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) - | ^~~~~~~~~~~~~~~ -pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 365 | node, - | ^~~~ -Compiling zora.c... -zora.c: In function 'R_ZORA': -zora.c:116:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 116 | Derivative_LogGrid (v, dv); - | ^ -In file included from zora.c:14: -loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' - 36 | extern void Derivative_LogGrid(double *, double *); - | ^~~~~~~~ -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ -zora.c: In function 'R_ZORA_Fixed_E': -zora.c:370:25: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 370 | Derivative_LogGrid (v, dv); - | ^ -loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' - 36 | extern void Derivative_LogGrid(double *, double *); - | ^~~~~~~~ -zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] - 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -Compiling dft.c... -Compiling hartree.c... -dft.c: In function 'R_Screening_Cut': -dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] - 140 | int k,NN,n0,n1=0; - | ^~ -hartree.c: In function 'R_Hartree': -hartree.c:33:9: warning: old-style function definition [-Wold-style-definition] - 33 | double R_Hartree(n,charge,Vh) - | ^~~~~~~~~ -Compiling dirac_exchange.c... -dirac_exchange.c: In function 'set_Dirac_alpha': -dirac_exchange.c:24:6: warning: old-style function definition [-Wold-style-definition] - 24 | void set_Dirac_alpha(aa) - | ^~~~~~~~~~~~~~~ -dirac_exchange.c: In function 'R_Dirac_Exchange': -dirac_exchange.c:59:7: warning: old-style function definition [-Wold-style-definition] - 59 | void R_Dirac_Exchange(rho,Vx,Ex,Px) - | ^~~~~~~~~~~~~~~~ -Compiling perdew_wang.c... -dft.c:150:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] - 150 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:11: note: 'r0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -dft.c:150:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] - 150 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:21: note: 'v0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -perdew_wang.c: In function 'R_Perdew_Wang': -perdew_wang.c:36:7: warning: old-style function definition [-Wold-style-definition] - 36 | void R_Perdew_Wang(rho,Vc_out,Ec_out,Pc_out) - | ^~~~~~~~~~~~~ -perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 46 | double sevensixth; - | ^~~~~~~~~~ -perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 45 | double onesixth; - | ^~~~~~~~ -Compiling perdew_zunger.c... -Compiling vosko.c... -perdew_zunger.c: In function 'R_Perdew_Zunger': -perdew_zunger.c:47:7: warning: old-style function definition [-Wold-style-definition] - 47 | void R_Perdew_Zunger(rho,Vc,Ec,Pc) - | ^~~~~~~~~~~~~~~ -perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] - 56 | double two_to_onethird; - | ^~~~~~~~~~~~~~~ -perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; - | ^~~~~~~~ -perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; - | ^~~~~~~~~ -vosko.c: In function 'R_Vosko': -vosko.c:77:7: warning: old-style function definition [-Wold-style-definition] - 77 | void R_Vosko(rho,Vc,Ec,Pc) - | ^~~~~~~ -vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] - 86 | double two_to_onethird; - | ^~~~~~~~~~~~~~~ -vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~ -vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~~ -Compiling pbe_exchange.c... -Compiling pbe_correlation.c... -pbe_exchange.c: In function 'R_PBE96_Exchange': -pbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] - 32 | void R_PBE96_Exchange(rho,Vx,Ex,Px) - | ^~~~~~~~~~~~~~~~ -pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -pbe_correlation.c: In function 'R_PBE96_Correlation': -pbe_correlation.c:39:7: warning: old-style function definition [-Wold-style-definition] - 39 | void R_PBE96_Correlation(rho,Vc_out,Ec_out,Pc_out) - | ^~~~~~~~~~~~~~~~~~~ -pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 50 | double sevensixth; - | ^~~~~~~~~~ -pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 49 | double onesixth; - | ^~~~~~~~ -Compiling revpbe_exchange.c... -Compiling revpbe_correlation.c... -Compiling becke_exchange.c... -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] - 32 | void R_revPBE_Exchange(rho,Vx,Ex,Px) - | ^~~~~~~~~~~~~~~~~ -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -revpbe_correlation.c: In function 'R_revPBE_Correlation': -revpbe_correlation.c:41:7: warning: old-style function definition [-Wold-style-definition] - 41 | void R_revPBE_Correlation(rho,Vc_out,Ec_out,Pc_out) - | ^~~~~~~~~~~~~~~~~~~~ -revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 52 | double sevensixth; - | ^~~~~~~~~~ -revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 51 | double onesixth; - | ^~~~~~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ -becke_exchange.c: In function 'R_Becke_Exchange': -becke_exchange.c:19:6: warning: old-style function definition [-Wold-style-definition] - 19 | void R_Becke_Exchange(rho,Vx,Ex,Px) - | ^~~~~~~~~~~~~~~~ -becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] - 61 | double *G2dr; - | ^~~~ -becke_exchange.c:59:13: warning: variable 'G2' set but not used [-Wunused-but-set-variable] - 59 | double *G2; - | ^~ -becke_exchange.c:39:41: warning: unused variable 'two_onethird' [-Wunused-variable] - 39 | double rho_fourthirds,rho_onethird, two_onethird; - | ^~~~~~~~~~~~ -becke_exchange.c:37:24: warning: unused variable 'z1' [-Wunused-variable] - 37 | double z5,z4,z3,z2,z1; - | ^~ -becke_exchange.c:37:21: warning: unused variable 'z2' [-Wunused-variable] - 37 | double z5,z4,z3,z2,z1; - | ^~ -becke_exchange.c:37:18: warning: unused variable 'z3' [-Wunused-variable] - 37 | double z5,z4,z3,z2,z1; - | ^~ -becke_exchange.c:37:15: warning: unused variable 'z4' [-Wunused-variable] - 37 | double z5,z4,z3,z2,z1; - | ^~ -becke_exchange.c:37:12: warning: unused variable 'z5' [-Wunused-variable] - 37 | double z5,z4,z3,z2,z1; - | ^~ -becke_exchange.c:36:21: warning: unused variable 'ddamp' [-Wunused-variable] - 36 | double lap,damp,ddamp; - | ^~~~~ -becke_exchange.c:36:16: warning: unused variable 'damp' [-Wunused-variable] - 36 | double lap,damp,ddamp; - | ^~~~ -becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] - 35 | double norm; - | ^~~~ -Compiling lyp_correlation.c... -lyp_correlation.c: In function 'R_LYP_Correlation': -lyp_correlation.c:16:7: warning: old-style function definition [-Wold-style-definition] - 16 | void R_LYP_Correlation(rho,Vc,Ec,Pc) - | ^~~~~~~~~~~~~~~~~ -lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] - 37 | double norm; - | ^~~~ -lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] - 27 | double smallnumber; - | ^~~~~~~~~~~ -Compiling hamann.c... -hamann.c: In function 'Suggested_Param_Hamann': -hamann.c:45:9: warning: old-style function definition [-Wold-style-definition] - 45 | void Suggested_Param_Hamann(num_states_psp,n_psp,l_psp, - | ^~~~~~~~~~~~~~~~~~~~~~ -hamann.c: In function 'solve_Hamann': -hamann.c:163:9: warning: old-style function definition [-Wold-style-definition] - 163 | void solve_Hamann(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, - | ^~~~~~~~~~~~ -Compiling troullier.c... -troullier.c: In function 'Suggested_Param_Troullier': -troullier.c:46:9: warning: old-style function definition [-Wold-style-definition] - 46 | void Suggested_Param_Troullier(num_states_psp,n_psp,l_psp, - | ^~~~~~~~~~~~~~~~~~~~~~~~~ -troullier.c: In function 'solve_Troullier': -troullier.c:155:9: warning: old-style function definition [-Wold-style-definition] - 155 | void solve_Troullier(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, - | ^~~~~~~~~~~~~~~ -troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 191 | double al,amesh,rmax,Zion; - | ^~~~~ -Compiling xpansion.c... -Compiling gaussj.c... -Compiling vanderbilt.c... -Compiling xpansion2.c... -vanderbilt.c: In function 'Suggested_Param_Vanderbilt': -vanderbilt.c:46:9: warning: old-style function definition [-Wold-style-definition] - 46 | void Suggested_Param_Vanderbilt(num_states_psp,n_psp,l_psp, - | ^~~~~~~~~~~~~~~~~~~~~~~~~~ -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:169:9: warning: old-style function definition [-Wold-style-definition] - 169 | void solve_Vanderbilt(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, - | ^~~~~~~~~~~~~~~~ -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ -xpansion2.c: In function 'dp_xpansion2': -xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] - 61 | double r1,r2,r3,r5,r7,r9,r11; - | ^~~ -xpansion2.c: In function 'ddp_xpansion2': -xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] - 89 | double r1,r2,r4,r6,r8,r10; - | ^~~ -xpansion2.c: In function 'dddp_xpansion2': -xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] - 115 | double r1,r2,r3,r5,r7,r9; - | ^~ -hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 455 | R_Screening_Cut(Vc); - | ^~~~~~~~~~~~~~~~~~~ -hamann.c:209:23: note: 'w1l_prime' was declared here - 209 | double *w1l,*w1l_prime, - | ^~~~~~~~~ -xpansion2.c: In function 'ddddp_xpansion2': -xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] - 139 | double r1,r2,r4,r6,r8; - | ^~ -gaussj.c: In function 'gaussj': -gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:9: note: 'icol' was declared here - 27 | int icol,irow; - | ^~~~ -gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:14: note: 'irow' was declared here - 27 | int icol,irow; - | ^~~~ -pspsolve.c: In function 'pspsolve_': -pspsolve.c:40:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] - 40 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; - | ^~~~~~~~~~ -Compiling psp1d.c... -psp1d.c: In function 'print_Psp': -psp1d.c:606:9: warning: old-style function definition [-Wold-style-definition] - 606 | void print_Psp(fp) - | ^~~~~~~~~ -psp1d.c: In function 'set_Solver_Psp': -psp1d.c:681:6: warning: old-style function definition [-Wold-style-definition] - 681 | void set_Solver_Psp(solver) - | ^~~~~~~~~~~~~~ -Compiling generate_rho_semicore.c... -Compiling debug.c... -Compiling rhamann.c... -generate_rho_semicore.c: In function 'generate_rho_semicore': -generate_rho_semicore.c:23:7: warning: old-style function definition [-Wold-style-definition] - 23 | void generate_rho_semicore(semicore_type,rho_core,r_semicore,rho_semicore) - | ^~~~~~~~~~~~~~~~~~~~~ -Compiling rtroullier.c... -rhamann.c: In function 'Suggested_Param_RelHamann': -rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] - 50 | int p, npsps, itmp; - | ^~~~ -Compiling rpsp.c... -rtroullier.c: In function 'solve_RelTroullier': -rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 173 | double al, amesh, rmax, Zion; - | ^~~~~ -rpsp.c: In function 'init_RelPsp': -rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] - 76 | char *w, *tc; - | ^~ -rpsp.c:73:14: warning: unused variable 'p2' [-Wunused-variable] - 73 | int p, p1, p2; - | ^~ -rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] - 73 | int p, p1, p2; - | ^~ -rpsp.c: In function 'set_Solver_RelPsp': -rpsp.c:407:1: warning: old-style function definition [-Wold-style-definition] - 407 | set_Solver_RelPsp (solver) - | ^~~~~~~~~~~~~~~~~ -rpsp.c: At top level: -rpsp.c:53:23: warning: 'clocal' defined but not used [-Wunused-variable] - 53 | static double rlocal, clocal; - | ^~~~~~ -rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] - 53 | static double rlocal, clocal; - | ^~~~~~ -Making all in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -rhamann.c: In function 'solve_RelHamann': -rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 423 | R_Correlation_DFT (f, Vc, &ec, &pc); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -rhamann.c:193:17: note: 'w1l_prime' was declared here - 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; - | ^~~~~~~~~ -xpansion.c: In function 'get_c0_c10': -xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] - 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); - | ~~~~~~^~~~~~~ -xpansion.c:281:12: note: 'ddelta' was declared here - 281 | double ddelta; - | ^~~~~~ -xpansion.c: In function 'get_c0_c12': -xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] - 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); - | ~~~~~~^~~~~~~ -xpansion.c:376:12: note: 'ddelta' was declared here - 376 | double ddelta; - | ^~~~~~ -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -Compiling paw_atom_driver.c... -Compiling paw_atom.c... -Compiling paw_basis.c... -Compiling paw_scattering.c... -Compiling paw_pauli.c... -Compiling paw_schrodin.c... -Compiling paw_orbitals.c... -Compiling paw_kinetic_energy.c... -Compiling paw_dirac_exchange.c... -Compiling paw_vosko.c... -Compiling paw_potential.c... -paw_pauli.c: In function 'paw_R_Pauli': -paw_pauli.c:37:5: warning: old-style function definition [-Wold-style-definition] - 37 | int paw_R_Pauli(n,l,Z,v,Eig,u,uprime) - | ^~~~~~~~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:345:5: warning: old-style function definition [-Wold-style-definition] - 345 | int paw_R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) - | ^~~~~~~~~~~~~~~~~~~ -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ -paw_atom.c: In function 'paw_init_paw_atom': -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ -paw_atom_driver.c: In function 'paw_atom_driver_': -paw_atom_driver.c:76:11: warning: unused variable 'full_filename' [-Wunused-variable] - 76 | char *full_filename = (char *) malloc(m9+25+5); - | ^~~~~~~~~~~~~ -paw_atom_driver.c:63:14: warning: unused variable 'argc' [-Wunused-variable] - 63 | int argc; - | ^~~~ -paw_atom_driver.c:62:14: warning: unused variable 'comment' [-Wunused-variable] - 62 | char comment[255]; - | ^~~~~~~ -paw_atom_driver.c:60:13: warning: unused variable 'fp' [-Wunused-variable] - 60 | FILE *fp; - | ^~ -paw_atom_driver.c:59:16: warning: unused variable 'tc' [-Wunused-variable] - 59 | char *w,*tc; - | ^~ -paw_atom_driver.c:59:13: warning: unused variable 'w' [-Wunused-variable] - 59 | char *w,*tc; - | ^ -paw_atom_driver.c:56:32: warning: unused variable 'pi' [-Wunused-variable] - 56 | double rchrg,fchrg,qchrg,pi; - | ^~ -paw_atom_driver.c:56:26: warning: unused variable 'qchrg' [-Wunused-variable] - 56 | double rchrg,fchrg,qchrg,pi; - | ^~~~~ -paw_atom_driver.c:56:20: warning: unused variable 'fchrg' [-Wunused-variable] - 56 | double rchrg,fchrg,qchrg,pi; - | ^~~~~ -paw_atom_driver.c:56:14: warning: unused variable 'rchrg' [-Wunused-variable] - 56 | double rchrg,fchrg,qchrg,pi; - | ^~~~~ -paw_atom_driver.c:55:35: warning: unused variable 'e999' [-Wunused-variable] - 55 | double r2well,rcore[10],e99,e999; - | ^~~~ -paw_atom_driver.c:55:31: warning: unused variable 'e99' [-Wunused-variable] - 55 | double r2well,rcore[10],e99,e999; - | ^~~ -paw_atom_driver.c:55:21: warning: unused variable 'rcore' [-Wunused-variable] - 55 | double r2well,rcore[10],e99,e999; - | ^~~~~ -paw_atom_driver.c:55:14: warning: unused variable 'r2well' [-Wunused-variable] - 55 | double r2well,rcore[10],e99,e999; - | ^~~~~~ -paw_atom_driver.c:54:29: warning: unused variable 'pspxc' [-Wunused-variable] - 54 | int pspdat,pspcode,pspxc; - | ^~~~~ -paw_atom_driver.c:54:21: warning: unused variable 'pspcode' [-Wunused-variable] - 54 | int pspdat,pspcode,pspxc; - | ^~~~~~~ -paw_atom_driver.c:54:14: warning: unused variable 'pspdat' [-Wunused-variable] - 54 | int pspdat,pspcode,pspxc; - | ^~~~~~ -paw_atom_driver.c:53:14: warning: unused variable 'n' [-Wunused-variable] - 53 | int n[10]; - | ^ -paw_atom_driver.c:52:17: warning: unused variable 'xx' [-Wunused-variable] - 52 | double r0,xx; - | ^~ -paw_atom_driver.c:52:14: warning: unused variable 'r0' [-Wunused-variable] - 52 | double r0,xx; - | ^~ -paw_atom_driver.c:51:24: warning: unused variable 'lmaxp' [-Wunused-variable] - 51 | int lmax,locp,lmaxp; - | ^~~~~ -paw_atom_driver.c:51:19: warning: unused variable 'locp' [-Wunused-variable] - 51 | int lmax,locp,lmaxp; - | ^~~~ -paw_atom_driver.c:51:14: warning: unused variable 'lmax' [-Wunused-variable] - 51 | int lmax,locp,lmaxp; - | ^~~~ -paw_atom_driver.c:49:18: warning: unused variable 'rmax' [-Wunused-variable] - 49 | double drl,rmax; - | ^~~~ -paw_atom_driver.c:49:14: warning: unused variable 'drl' [-Wunused-variable] - 49 | double drl,rmax; - | ^~~ -paw_atom_driver.c:48:7: warning: unused variable 'pspl' [-Wunused-variable] - 48 | **pspl; - | ^~~~ -paw_atom_driver.c:47:7: warning: unused variable 'psil' [-Wunused-variable] - 47 | **psil, - | ^~~~ -paw_atom_driver.c:46:66: warning: unused variable 'sc_drhol' [-Wunused-variable] - 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~~~ -paw_atom_driver.c:46:56: warning: unused variable 'sc_drho' [-Wunused-variable] - 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~~ -paw_atom_driver.c:46:46: warning: unused variable 'sc_rhol' [-Wunused-variable] - 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~~ -paw_atom_driver.c:46:37: warning: unused variable 'sc_rho' [-Wunused-variable] - 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~ -paw_atom_driver.c:46:30: warning: unused variable 'tmp2' [-Wunused-variable] - 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~ -paw_atom_driver.c:46:24: warning: unused variable 'tmp' [-Wunused-variable] - 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~ -paw_atom_driver.c:46:19: warning: unused variable 'rl' [-Wunused-variable] - 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~ -paw_atom_driver.c:45:27: warning: unused variable 'psp' [-Wunused-variable] - 45 | double *rgrid,*psi,*psp; - | ^~~ -paw_atom_driver.c:45:22: warning: unused variable 'psi' [-Wunused-variable] - 45 | double *rgrid,*psi,*psp; - | ^~~ -paw_atom_driver.c:45:15: warning: unused variable 'rgrid' [-Wunused-variable] - 45 | double *rgrid,*psi,*psp; - | ^~~~~ -paw_atom_driver.c:44:20: warning: unused variable 'nrl' [-Wunused-variable] - 44 | int Ngrid,nrl; - | ^~~ -paw_atom_driver.c:44:14: warning: unused variable 'Ngrid' [-Wunused-variable] - 44 | int Ngrid,nrl; - | ^~~~~ -paw_atom_driver.c:43:22: warning: unused variable 'p1' [-Wunused-variable] - 43 | int i,k,l,p,p1; - | ^~ -paw_atom_driver.c:43:20: warning: unused variable 'p' [-Wunused-variable] - 43 | int i,k,l,p,p1; - | ^ -paw_atom_driver.c:43:18: warning: unused variable 'l' [-Wunused-variable] - 43 | int i,k,l,p,p1; - | ^ -paw_atom_driver.c:43:16: warning: unused variable 'k' [-Wunused-variable] - 43 | int i,k,l,p,p1; - | ^ -paw_atom_driver.c:43:14: warning: unused variable 'i' [-Wunused-variable] - 43 | int i,k,l,p,p1; - | ^ -paw_atom_driver.c:42:15: warning: unused variable 'nl' [-Wunused-variable] - 42 | int *nl; - | ^~ -paw_atom_driver.c:40:12: warning: unused variable 'over_fourpi' [-Wunused-variable] - 40 | double over_fourpi; - | ^~~~~~~~~~~ -paw_atom_driver.c:39:20: warning: unused variable 'zion' [-Wunused-variable] - 39 | double zatom,zion; /* local psp parameters */ - | ^~~~ -paw_atom_driver.c:39:14: warning: unused variable 'zatom' [-Wunused-variable] - 39 | double zatom,zion; /* local psp parameters */ - | ^~~~~ -paw_atom_driver.c:36:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] - 36 | double rlocal_out; - | ^~~~~~~~~~ -paw_atom_driver.c:35:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] - 35 | int lmax_out,locp_out; - | ^~~~~~~~ -paw_atom_driver.c:35:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] - 35 | int lmax_out,locp_out; - | ^~~~~~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ -paw_basis.c: In function 'paw_init_paw_basis': -paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 116 | double *rgrid; - | ^~~~~ -paw_basis.c: In function 'paw_generate_projectors_vanderbilt': -paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] - 645 | double max_phi; - | ^~~~~~~ -paw_basis.c: In function 'paw_generate_projectors_blochl': -paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] - 854 | double **test_matrix; - | ^~~~~~~~~~~ -paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] - 843 | double max_phi; - | ^~~~~~~ -paw_basis.c: In function 'paw_scattering_test': -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 1453 | int Ngrid; - | ^~~~~ -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ -Compiling paw_hartree.c... -Compiling paw_core.c... -Compiling paw_comp_charge.c... -Compiling paw_ion.c... -Compiling paw_matrix_elements.c... -Compiling paw_pred_cor.c... -Compiling paw_loggrid.c... -Compiling paw_bisect.c... -Compiling paw_error_function.c... -Compiling paw_get_inverse.c... -Compiling paw_my_constants.c... -Compiling paw_utilities.c... -Compiling paw_output.c... -Compiling paw_sdir.c... -paw_output.c: In function 'paw_generate_basis_file': -paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] - 39 | double** psi_ps0; - | ^~~~~~~ -paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] - 26 | double tmp; - | ^~~ -Compiling paw_my_memory.c... -paw_orbitals.c: In function 'paw_print_orbitals_to_file': -paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] - 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); - | ^~ -paw_orbitals.c:683:23: note: assuming directive output of 8 bytes - 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); - | ^~~~~~~~~ -paw_orbitals.c:683:9: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 - 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -paw_orbitals.c:691:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] - 691 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); - | ^~ -paw_orbitals.c:691:27: note: assuming directive output of 8 bytes - 691 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); - | ^~~~~~~~~ -paw_orbitals.c:691:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 - 691 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -paw_orbitals.c:729:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] - 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); - | ^~ -paw_orbitals.c:729:27: note: assuming directive output of 8 bytes - 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); - | ^~~~~~~~~ -paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 - 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -paw_basis.c: In function 'paw_print_basis_to_file': -paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] - 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); - | ^~ -paw_basis.c:1217:27: note: assuming directive output of 8 bytes - 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); - | ^~~~~~~~~ -paw_basis.c:1217:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 - 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -paw_basis.c: In function 'paw_print_basis_test_to_file': -paw_basis.c:1299:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] - 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); - | ^~ -paw_basis.c:1299:27: note: assuming directive output of 8 bytes - 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); - | ^~~~~~~~~ -paw_basis.c:1299:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 - 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a paw_atom_driver.o paw_atom.o paw_basis.o paw_scattering.o paw_schrodin.o paw_pauli.o paw_orbitals.o paw_kinetic_energy.o paw_potential.o paw_dirac_exchange.o paw_vosko.o paw_hartree.o paw_core.o paw_comp_charge.o paw_ion.o paw_matrix_elements.o paw_pred_cor.o paw_loggrid.o paw_bisect.o paw_error_function.o paw_get_inverse.o paw_my_constants.o paw_utilities.o paw_output.o paw_sdir.o paw_my_memory.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a psp_generator_input.o pspsolve.o hgh_parse.o cpi_parse.o teter_parse.o carter_parse.o qmmm_parse.o get_word.o name.o loggrid.o pred_cor.o spline.o grids.o atom.o schrodin.o pauli.o dirac.o zora.o dft.o hartree.o dirac_exchange.o perdew_wang.o perdew_zunger.o vosko.o pbe_exchange.o pbe_correlation.o revpbe_exchange.o revpbe_correlation.o becke_exchange.o lyp_correlation.o hamann.o troullier.o xpansion.o gaussj.o vanderbilt.o xpansion2.o psp1d.o generate_rho_semicore.o debug.o rhamann.o rtroullier.o rpsp.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential' -Making all in utilities -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' -Making all in paw_utilities -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling nwpw_filefind.F... -Compiling nwpw_scratch.F... -Compiling nwpw_list.F... -Compiling nwpw_scf_mixing.F... -Compiling nwpw_interp.F... -Compiling kerker_G.F... -Compiling cpmd_properties.F... -Compiling nwpw_spline.F... -Compiling nwpw_rdf.F... -Compiling pair_dist.F... -Compiling pair_dist2.F... -Compiling pair_distab.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling auto_corr.F... -cpmd_properties.F:163:36: - - 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) - | 2 -...... - 163 | > mt_dbl,9,unita)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling generate_unfolded_xyz.F... -pair_distab.F:61:43: - - 60 | call Parallel_Brdcst_values(MASTER,1,volume) - | 2 - 61 | call Parallel_Brdcst_values(MASTER,9,unita) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling matrix.f... -Compiling simp.F... -Compiling is_sORd.F... -Compiling psi_filefind.F... -Compiling v_psi_filefind.F... -Compiling getfilling.F... -Compiling CIF_write.F... -Compiling densityofstates.F... -Compiling MOTION_nframes.F... -Compiling spdf_name.F... -Compiling cell.F... -Compiling cellgeometry.F... -Compiling cpsi_data.F... -Compiling psi_data.F... -Compiling butter.F... -Compiling print_elapsed_time.F... -Compiling log_integrate.F... -Compiling nwpw_parse.F... -cpsi_data.F:529:36: - - 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) - | 2 -...... - 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling nwpw_matrix_invert.F... -Compiling analysis_expansion_coef.F... -Compiling nwpw_double_factorial.F... -Compiling nwpw_kbpp_ray.F... -Compiling nwpw_talker.c... -analysis_expansion_coef.F:70:49: - - 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) - | 2 -...... - 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling nwpw_expression.F... -Compiling nwpw_emachine.c... -nwpw_expression.F:79:60: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpw_expression.F:82:58: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -nwpw_expression.F:143:48: - - 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 - | 2 -...... - 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:36:19: warning: unused variable 'valread' [-Wunused-variable] - 36 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:170:11: warning: old-style function definition [-Wold-style-definition] - 170 | void FATR nwpw_listener_ - | ^~~~~~~~~~~~~~ -nwpw_talker.c:197:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 197 | int sock = 0, valread; - | ^~~~~~~ -nwpw_emachine.c: In function 'nwpw_gencode': -nwpw_emachine.c:178:40: warning: unused variable 'tmpss' [-Wunused-variable] - 178 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:178:31: warning: unused variable 'tmps' [-Wunused-variable] - 178 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine': -nwpw_emachine.c:472:30: warning: unused variable 'arg4' [-Wunused-variable] - 472 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -Compiling BA_memory.F... -nwpw_emachine.c: In function 'nwpw_fmachine': -nwpw_emachine.c:663:30: warning: unused variable 'arg4' [-Wunused-variable] - 663 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:945:8: warning: unused variable 'i' [-Wunused-variable] - 945 | int i; - | ^ -Compiling btdb.F... -Compiling beom.F... -Compiling task_paulsmatrix.F... -Compiling nwpw_cosmo.F... -Compiling nwpw_born.F... -Compiling nwpw_cdft.F... -Compiling nwpw_fftpack3d.F... -nwpw_fftpack3d.F:246:21: - - 50 | call dcffti(nz,tmp(tz)) - | 2 -...... - 246 | call dcffti(nz,tmp(tz)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:250:23: - - 54 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 2 -...... - 250 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:250:37: - - 54 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 2 -...... - 250 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:251:24: - - 55 | call dcfftb(nz,tmp,tmp(tz)) - | 2 -...... - 251 | call dcfftb(nz,tmp,tmp(tz)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:251:28: - - 55 | call dcfftb(nz,tmp,tmp(tz)) - | 2 -...... - 251 | call dcfftb(nz,tmp,tmp(tz)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:344:24: - - 175 | call dcfftf(ny,tmp,tmp(ty)) - | 2 -...... - 344 | call dcfftf(nx,tmp,tmp(tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:344:28: - - 175 | call dcfftf(ny,tmp,tmp(ty)) - | 2 -...... - 344 | call dcfftf(nx,tmp,tmp(tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_cdft.F:65:32: - - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 -...... - 65 | > nion,dbl_mb(qcdft(1)))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -nwpw_born.F:156:60: - - 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) - | 2 -...... - 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -nwpw_cosmo.F:49:50: - - 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -nwpw_cosmo.F:86:57: - - 86 | if (.not.btdb_get(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) gcds = 0.0d0 - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:88:56: - - 88 | if (.not.btdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:134:34: - - 134 | > mt_dbl,1,qthresh)) then - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:144:34: - - 144 | > mt_dbl,1,qalpha)) then - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:180:61: - - 180 | if(.not.btdb_get(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion)) - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:182:61: - - 182 | if(.not.btdb_get(rtdb,'nwpw_cosmo:Qelc',mt_dbl,1,Qelc)) - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:256:58: - - 254 | value = btdb_put(rtdb,'nwpw_cosmo:Qt',mt_log,1,(Qt.and.Qt0)) - | 2 - 255 | value = value.and. - 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling nwpw_gaunt.F... -Compiling nwpw_compcharge.F... -Compiling nwpw_gintegrals3.F... -Compiling nwpw_xc.F... -Compiling nwpw_vosko.F... -Compiling nwpw_gga.F... -Compiling nwpw_SpecialKummer.F... -Compiling nwpw_GaussBessel.F... -Compiling nwpw_WGaussian.F... -Compiling nwpw_gauss_weights.F... -nwpw_compcharge.F:1606:55: - - 974 | > dbl_mb(tmp(1))) - | 2 -...... - 1606 | call Parallel_shared_vector_zero(.true.,2*npack0,v_smooth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_compcharge.F:2098:34: - - 754 | call ycopy(nray,0.0d0,0,vlray,1) - | 2 -...... - 2098 | call ycopy(2*npack0,0.0d0,0,dng_smooth,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_compcharge.F:4276:72: - - 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) - | 1 -Warning: Missing actual argument for argument '_formal_74' at (1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' -nwpw_compcharge.F:1260:72: - - 1260 | > dbl_mb(tmp(1))) - | ^ -Warning: 'gx' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:1136:15: - - 1136 | integer Gx,Gy,Gz - | ^~ -note: 'gx' was declared here -nwpw_compcharge.F:1262:72: - - 1262 | > dbl_mb(tmp(1)+1)) - | ^ -Warning: 'gy' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:1136:18: - - 1136 | integer Gx,Gy,Gz - | ^~ -note: 'gy' was declared here -nwpw_compcharge.F:1264:72: - - 1264 | > dbl_mb(tmp(1)+2)) - | ^ -Warning: 'gz' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:1136:21: - - 1136 | integer Gx,Gy,Gz - | ^~ -note: 'gz' was declared here -nwpw_compcharge.F:4476:72: - - 4476 | > dbl_mb(tmp(1))) - | ^ -Warning: 'gx' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:4373:43: - - 4373 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz - | ^~ -note: 'gx' was declared here -nwpw_compcharge.F:4478:72: - - 4478 | > dbl_mb(tmp(1)+1)) - | ^ -Warning: 'gy' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:4373:46: - - 4373 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz - | ^~ -note: 'gy' was declared here -nwpw_compcharge.F:4480:72: - - 4480 | > dbl_mb(tmp(1)+2)) - | ^ -Warning: 'gz' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:4373:49: - - 4373 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz - | ^~ -note: 'gz' was declared here -nwpw_compcharge.F:4728:72: - - 4728 | > dbl_mb(tmp(1))) - | ^ -Warning: 'gx' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:4644:32: - - 4644 | integer indx,indx1,indx2,Gx,Gy,Gz - | ^~ -note: 'gx' was declared here -nwpw_compcharge.F:4730:72: - - 4730 | > dbl_mb(tmp(1)+1)) - | ^ -Warning: 'gy' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:4644:35: - - 4644 | integer indx,indx1,indx2,Gx,Gy,Gz - | ^~ -note: 'gy' was declared here -nwpw_compcharge.F:4732:72: - - 4732 | > dbl_mb(tmp(1)+2)) - | ^ -Warning: 'gz' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:4644:38: - - 4644 | integer indx,indx1,indx2,Gx,Gy,Gz - | ^~ -note: 'gz' was declared here -nwpw_compcharge.F:5438:72: - - 5438 | call Pack_tt_idot(0,dbl_mb(Gx),dbl_mb(gvtmp(1)),e1x) - | ^ -Warning: 'gx' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:5348:43: - - 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz - | ^~ -note: 'gx' was declared here -nwpw_compcharge.F:5439:72: - - 5439 | call Pack_tt_idot(0,dbl_mb(Gy),dbl_mb(gvtmp(1)),e1y) - | ^ -Warning: 'gy' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:5348:46: - - 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz - | ^~ -note: 'gy' was declared here -nwpw_compcharge.F:5440:72: - - 5440 | call Pack_tt_idot(0,dbl_mb(Gz),dbl_mb(gvtmp(1)),e1z) - | ^ -Warning: 'gz' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:5348:49: - - 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz - | ^~ -note: 'gz' was declared here -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a nwpw_filefind.o nwpw_scratch.o nwpw_list.o nwpw_scf_mixing.o nwpw_spline.o nwpw_interp.o kerker_G.o cpmd_properties.o nwpw_rdf.o pair_dist.o pair_dist2.o pair_distab.o auto_corr.o generate_unfolded_xyz.o matrix.o simp.o is_sORd.o psi_filefind.o v_psi_filefind.o getfilling.o CIF_write.o densityofstates.o MOTION_nframes.o spdf_name.o cell.o cellgeometry.o cpsi_data.o psi_data.o butter.o print_elapsed_time.o log_integrate.o nwpw_parse.o nwpw_matrix_invert.o analysis_expansion_coef.o nwpw_double_factorial.o nwpw_kbpp_ray.o nwpw_talker.o nwpw_expression.o nwpw_emachine.o BA_memory.o btdb.o beom.o task_paulsmatrix.o nwpw_cosmo.o nwpw_born.o nwpw_cdft.o nwpw_fftpack3d.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' -Making all in unitcell -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/unitcell' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/unitcell' -Compiling simulation_cell_input.F... -simulation_cell_input.F:411:49: - - 403 | if (.not. rtdb_put(rtdb,rtdb_name,mt_dbl,9,unita)) - | 2 -...... - 411 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,3,ngrid)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -simulation_cell_input.F:430:49: - - 403 | if (.not. rtdb_put(rtdb,rtdb_name,mt_dbl,9,unita)) - | 2 -...... - 430 | if (.not. rtdb_put(rtdb,rtdb_name,mt_dbl,1,box_delta)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/unitcell' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/unitcell' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a simulation_cell_input.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/unitcell' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/unitcell' -Making all in brillouin_zone -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/brillouin_zone' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/brillouin_zone' -Compiling brillouin_zone_input.F... -Compiling brillioun.F... -brillouin_zone_input.F:157:26: - - 141 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 -...... - 157 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -brillouin_zone_input.F:272:49: - - 141 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 -...... - 272 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,3,nn)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -brillouin_zone_input.F:416:49: - - 141 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 -...... - 416 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,3,nn)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/brillouin_zone' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/brillouin_zone' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a brillouin_zone_input.o brillioun.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/brillouin_zone' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/brillouin_zone' -Making all in fractional -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/fractional' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/fractional' -Compiling fractional.F... -Compiling frac_occ_input.F... -Compiling frac_occ.F... -frac_occ_input.F:126:26: - - 106 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,norbs)) - | 2 -...... - 126 | > dbl_mb(occ(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -frac_occ.F:54:26: - - 31 | if (.not. btdb_get(rtdb,rtdb_name,mt_int,1,num_states)) - | 2 -...... - 54 | > dbl_mb(occ(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/fractional' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/fractional' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a fractional.o frac_occ_input.o frac_occ.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/fractional' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/fractional' -Making all in linesearch -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/linesearch' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/linesearch' -Compiling linesearch.F... -Compiling Order_Values.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/linesearch' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/linesearch' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a linesearch.o Order_Values.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/linesearch' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/linesearch' -Making all in timing -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/timing' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/timing' -Compiling nwpw_timing.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/timing' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/timing' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a nwpw_timing.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/timing' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/timing' -Making all in ewald -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ewald' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ewald' -Compiling ewald.F... -Compiling ewald_strfac.F... -ewald.F:605:11: - - 605 | do i=ion_nion_qm(1)+1,ion_nion() - | 1 -Warning: More actual than formal arguments in procedure call at (1) -ewald.F:955:52: - - 792 | > dcpl_mb(s(1))) - | 2 -...... - 955 | call Parallel_shared_vector_zero(.false.,nion,dbl_mb(fx(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ewald.F:1179:39: - - 364 | call ycopy(3*enpack,0.0d0,0,dbl_mb(eG(1)),1) - | 2 -...... - 1179 | call ycopy((2*enpack),0.0d0,0,dcpl_mb(strf(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ewald.F:1127:20: - - 1127 | integer H(2),F(2),tmp1(2),tmp2(2),exi(2),strf(2) - | ^~~~ -Warning: 'f[0]' may be used uninitialized [-Wmaybe-uninitialized] -ewald.F:1694:20: - - 1694 | integer H(2),F(2),tmp1(2),tmp2(2),exi(2),strf(2) - | ^~~~ -Warning: 'f[0]' may be used uninitialized [-Wmaybe-uninitialized] -ewald.F:2255:20: - - 2255 | integer H(2),F(2),tmp1(2),tmp2(2),exi(2),strf(2) - | ^~~~ -Warning: 'f[0]' may be used uninitialized [-Wmaybe-uninitialized] -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ewald' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ewald' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a ewald.o ewald_strfac.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ewald' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ewald' -Making all in thermostats -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/thermostats' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/thermostats' -Compiling nose-hoover.F... -nose-hoover.F:65:52: - - 62 | if (.not.btdb_get(rtdb,'cpmd:nose_restart',mt_log,1,nosers)) - | 2 -...... - 65 | if (.not.btdb_get(rtdb,'cpmd:Mchain',mt_int,1,Mchain)) Mchain = 1 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -nose-hoover.F:238:51: - - 237 | value = value.and.btdb_put(rtdb,'cpmd:eke0',mt_dbl,1,eke0_init) - | 2 - 238 | > .and.btdb_put(rtdb,'cpmd:Mchain',mt_int,1,Mchain) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/thermostats' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/thermostats' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a nose-hoover.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/thermostats' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/thermostats' -Making all in MetaDynamics -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/MetaDynamics' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/MetaDynamics' -Compiling metadynamics_aux.F... -Compiling metadynamics.F... -Compiling metadynamics_input.F... -metadynamics_aux.F:227:14: - - 227 | C1 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:229:14: - - 229 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:243:20: - - 243 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:255:17: - - 255 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:306:14: - - 306 | C1 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:308:14: - - 308 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:336:20: - - 336 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:368:17: - - 368 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_input.F:274:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 274 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:282:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 282 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:288:34: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 288 | > nparammeta,dbl_mb(parammeta(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -metadynamics_input.F:302:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 302 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:304:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 304 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:380:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 380 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:388:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 388 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:408:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 408 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:410:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 410 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:489:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 489 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:497:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 497 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:517:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 517 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:519:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 519 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:668:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 668 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:676:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 676 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:696:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 696 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:698:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 698 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:797:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 797 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:805:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 805 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:825:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 825 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:827:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 827 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:906:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 906 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:914:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 914 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:934:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 934 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:936:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 936 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1024:61: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1024 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1032:61: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1032 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1052:61: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1052 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1054:61: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1054 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1057:59: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1057 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetacount) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1059:59: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1059 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metacount) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1061:59: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1061 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metarayshift) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1063:59: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1063 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metaraycount) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1066:49: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1066 | > rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetaprintcount) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1148:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1148 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1156:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1156 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1176:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1176 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1178:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1178 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1290:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1290 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1298:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1298 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1318:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1318 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1320:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1320 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1404:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1404 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1412:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1412 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1432:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1432 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1434:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1434 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1512:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1512 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1520:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1520 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1540:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1540 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1542:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1542 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1698:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1698 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1706:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1706 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1726:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1726 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1728:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1728 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1804:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1804 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1812:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1812 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1832:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1832 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1834:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1834 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1957:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1957 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1965:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1965 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1985:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1985 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:1987:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1987 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:2068:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2068 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:2076:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2076 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:2096:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2096 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:2098:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2098 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:2231:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2231 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:2239:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2239 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:2259:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2259 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics_input.F:2261:57: - - 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2261 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics.F:71:51: - - 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) - | 2 -...... - 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -metadynamics.F:669:41: - - 646 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) - | 2 -...... - 669 | > nxmeta_all,dbl_mb(ymeta(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/MetaDynamics' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/MetaDynamics' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a metadynamics_input.o metadynamics_aux.o metadynamics.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/MetaDynamics' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/MetaDynamics' -Making all in TAMD -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TAMD' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TAMD' -Compiling tamd_input.F... -Compiling tamd.F... -tamd_input.F:195:47: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 195 | value = rtdb_put(rtdb,rtdb_name,mt_log,1,zfixed) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tamd_input.F:320:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 320 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:328:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 328 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:348:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 348 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:350:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 350 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:452:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 452 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:460:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 460 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:480:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 480 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:482:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 482 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:585:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 585 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:593:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 593 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:613:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 613 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:615:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 615 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:800:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 800 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:808:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 808 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:828:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 828 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:830:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 830 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:950:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 950 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:958:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 958 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:978:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 978 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:980:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 980 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1084:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1084 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1092:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1092 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1112:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1112 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1114:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1114 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1202:61: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1202 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1210:61: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1210 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1230:61: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1230 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1232:61: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1232 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1235:59: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1235 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetacount) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1237:59: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1237 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metacount) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1239:59: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1239 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metarayshift) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1241:59: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1241 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metaraycount) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1244:49: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1244 | > rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetaprintcount) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1326:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1326 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1334:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1334 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1354:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1354 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1356:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1356 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1468:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1468 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1476:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1476 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1496:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1496 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1498:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1498 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1582:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1582 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1590:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1590 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1610:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1610 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1612:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1612 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1711:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1711 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1719:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1719 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1739:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1739 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1741:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1741 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1845:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1845 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1853:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1853 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1873:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1873 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:1875:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 1875 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:2027:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2027 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:2035:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2035 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:2055:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2055 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:2057:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2057 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:2164:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2164 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:2172:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2172 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:2192:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2192 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd_input.F:2194:57: - - 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) - | 2 -...... - 2194 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd.F:66:51: - - 50 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) - | 2 -...... - 66 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,zfixed)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tamd.F:734:57: - - 708 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) - | 2 -...... - 734 | > btdb_put(rtdb,rtdb_name,mt_dbl,nmeta,ztamd) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tamd.F:2357:72: - - 2357 | do i=1,ndim - | ^ -Warning: 'ndim' may be used uninitialized [-Wmaybe-uninitialized] -tamd.F:2273:23: - - 2273 | integer i,s1,s2,ndim,nparam,nindx,ntype,count,sindx(10),sparam(10) - | ^~~~ -note: 'ndim' declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TAMD' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TAMD' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a tamd_input.o tamd.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TAMD' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TAMD' -Making all in FMM -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/FMM' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/FMM' -Compiling fmm.F... -fmm.F:378:46: - - 272 | call Parallel_Vector_SumAll(((lmax+1)**2)*(n*n*n),Mlm) - | 2 -...... - 378 | call Parallel_Vector_SumAll((lmax+1)**2,Llm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/FMM' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/FMM' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a fmm.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/FMM' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/FMM' -Making all in md_xs -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs' -Making all in FEFF6L -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -Compiling feff6Lib.F... -Compiling md_xs_input.F... -Compiling md_xs.F... -md_xs_input.F:125:50: - - 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) - | 2 -...... - 125 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,rmax) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -md_xs_input.F:183:50: - - 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) - | 2 -...... - 183 | > rtdb_put(rtdb,rtdb_name,mt_int,2,isteps) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -md_xs.F:1116:30: - - 994 | call ycopy(2*nr,0.0d0,0,chi_r,1) - | 2 -...... - 1116 | call ycopy(nkf0,0.0d0,0,dbl_mb(tchi(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -md_xs.F:127:36: - - 123 | > mt_dbl,1,temperature)) then - | 2 -...... - 127 | > mt_int,2,steps)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -md_xs.F:452:51: - - 450 | if (.not.btdb_get(rtdb,'md_xs:center',mt_int,1,center)) - | 2 - 451 | > center = 1 - 452 | if (.not.btdb_get(rtdb,'md_xs:rmax',mt_dbl,1,rmax)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -feff6Lib.F:163:19: - - 163 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, - | 1 -Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -feff6Lib.F:9605:19: - - 9605 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, - | 1 -Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -feff6Lib.F:932:19: - - 932 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, - | 1 -Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -feff6Lib.F:12183:19: - -12183 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, - | 1 -Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -feff6Lib.F:11719:19: - -11719 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, - | 1 -Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -feff6Lib.F:1336:19: - - 1336 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, test, - | 1 -Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -feff6Lib.F:4014:19: - - 4014 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, - | 1 -Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -md_xs.F:271:13: - - 271 | if (mc_algorithm.eq.0) then - | ^ -Warning: 'mc_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -md_xs.F:39:55: - - 39 | integer seed,mc_napply,mc_ngroups,mc_group_size,mc_algorithm - | ^~~~~~~~~~~~ -note: 'mc_algorithm' was declared here -feff6Lib.F:11528:72: - -11528 | fz1 = fzn+20.0d0*(fz3-fzn)*(blx-xbl+0.05d0) - | ^ -Warning: 'xbl' may be used uninitialized [-Wmaybe-uninitialized] -feff6Lib.F:11512:13: - -11512 | xbl = 0.05d0 * (xjbl-1.0d0) - 8.8d0 - | ^~~ -note: 'xbl' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs' -feff6Lib.F:2111:72: - - 2111 | xk0 = delk * (i-1) + xkmin - | ^ -Warning: 'xkmin' may be used uninitialized [-Wmaybe-uninitialized] -feff6Lib.F:2030:13: - - 2030 | xkmin = n * delk - | ^~~~~ -note: 'xkmin' was declared here -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a feff6Lib.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a md_xs_input.o md_xs.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs' -Making all in nwpwxc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/nwpwxc' -Compiling nwpwxc_add.F... -Compiling nwpwxc_block.F... -Compiling nwpwxc_query.F... -Compiling nwpwxc_nwchem.F... -Compiling nwpwxc_vdw3d.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/nwpwxc' -nwpwxc_nwchem.F:256:33: - - 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) - | 2 -...... - 256 | > nwpwxc_cam_alpha) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -nwpwxc_nwchem.F:292:46: - - 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) - | 2 -...... - 292 | + nwpwxc_num_f,nwpwxc_ids) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_nwchem.F:295:48: - - 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) - | 2 -...... - 295 | + nwpwxc_usr_num,nwpwxc_usr_ids) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_nwchem.F:366:56: - - 320 | if (rtdb_get(rtdb,'int:cando_txs',mt_log,1,junk)) then - | 2 -...... - 366 | status=status.and.rtdb_get(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling nwpwxc_eval.F... -Compiling nwpwxc_x_att.F... -Compiling nwpwxc_x_b88.F... -Compiling nwpwxc_x_bnl.F... -Compiling nwpwxc_x_camb88.F... -Compiling nwpwxc_x_camlsd.F... -Compiling nwpwxc_x_campbe.F... -Compiling nwpwxc_x_cams12.F... -Compiling nwpwxc_x_dirac.F... -Compiling nwpwxc_x_gill.F... -Compiling nwpwxc_x_hse08.F... -Compiling nwpwxc_x_ft97.F... -Compiling nwpwxc_x_m05.F... -Compiling nwpwxc_x_m06.F... -Compiling nwpwxc_x_m11.F... -Compiling nwpwxc_x_opt.F... -Compiling nwpwxc_x_pbe.F... -Compiling nwpwxc_x_rpbe.F... -Compiling nwpwxc_x_pkzb99.F... -Compiling nwpwxc_x_s12.F... -Compiling nwpwxc_x_sogga.F... -Compiling nwpwxc_x_tpss03.F... -Compiling nwpwxc_x_wpbe.F... -Compiling nwpwxc_x_vs98.F... -Compiling nwpwxc_c_b95.F... -Compiling nwpwxc_c_ft97.F... -Compiling nwpwxc_c_lyp.F... -Compiling nwpwxc_c_m05.F... -Compiling nwpwxc_c_m06.F... -Compiling nwpwxc_c_m11.F... -Compiling nwpwxc_c_opt.F... -Compiling nwpwxc_c_p91.F... -Compiling nwpwxc_c_p91_vwn5.F... -Compiling nwpwxc_c_pw91lda.F... -Compiling nwpwxc_c_sogga.F... -Compiling nwpwxc_c_pbe.F... -Compiling nwpwxc_c_Mpbe.F... -Compiling nwpwxc_c_pkzb99.F... -Compiling nwpwxc_c_tpss03.F... -Compiling nwpwxc_c_vs98.F... -Compiling nwpwxc_c_lsda.F... -Compiling nwpwxc_c_vwn1.F... -nwpwxc_c_tpss03.F:463:72: - - 463 | en = pbe*(1.d0 + ccc*xx2) - | ^ -Warning: 'ccc' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_c_tpss03.F:104:30: - - 104 | double precision zeta, ccc - | ^~~ -note: 'ccc' was declared here -Compiling nwpwxc_c_vwn1_rpa.F... -Compiling nwpwxc_c_vwn2.F... -Compiling nwpwxc_c_vwn3.F... -Compiling nwpwxc_c_vwn4.F... -Compiling nwpwxc_c_vwn5.F... -Compiling nwpwxc_c_op.F... -Compiling nwpwxc_cs00.F... -Compiling nwpwxc_vdw3b.F... -Compiling nwpwxc_vdw3c.F... -Compiling nwpwxcP_xc_b97.c... -Compiling nwpwxc_x_b97.F... -Compiling nwpwxc_c_b97.F... -nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': -nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] - 551 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ -nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] - 551 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ -nwpwxc_vdw3c.F:3035:9: - - 3035 | subroutine nwpwxc_split(str,delims,before,sep) - | 1~~~~~~~~~~~~~~~~~~~~~~ -Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' -Compiling nwpwxc_xc_kt1.F... -nwpwxc_vdw3c.F:509:43: - - 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 509 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3c.F:612:43: - - 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 612 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3c.F:1311:41: - - 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 1311 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpwxc_vdw3c.F:1312:41: - - 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 1312 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpwxc_vdw3c.F:1736:41: - - 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 1736 | if (np.gt.1) call GA_DGOP(9+MSGDBL,c6save,n*(n+1)/2,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3c.F:1738:41: - - 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 1738 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6ij,n*n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpwxc_vdw3c.F:2381:41: - - 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 2381 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6i,n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3c.F:2382:41: - - 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 2382 | if (np.gt.1) call GA_DGOP(9+MSGDBL,drij,drijsize,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-4) -nwpwxc_vdw3c.F:2440:41: - - 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 2440 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpwxc_vdw3c.F:2483:41: - - 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_c_spbe.F... -Compiling nwpwxc_x_ssbD_1.F... -Compiling nwpwxc_c_perdew81.F... -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxc_c_perdew86.F... -Compiling nwpwxc_x_pw91.F... -Compiling nwpwxc_x_pw6.F... -Compiling nwpwxc_x_b86b.F... -Compiling nwpwxc_x_scan.F... -nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] - 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here - 552 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ -nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] - 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here - 553 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ -Compiling nwpwxc_c_scan.F... -./build_dftd3a.sh -using existing dftd3.tgz -patching file nwpwxc_vdw3a.F -Compiling nwpwxc_vdw3a.F... -nwpwxc_vdw3a.F:1785:41: - - 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 1785 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3a.F:1786:41: - - 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 1786 | if (np.gt.1) call GA_DGOP(9+MSGDBL,r2ab,n*n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3a.F:1787:41: - - 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 1787 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dmp,n*n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3a.F:2373:41: - - 1788 | if (np.gt.1) call GA_IGOP(9+MSGINT,icomp,n*n,'+') - | 2 -...... - 2373 | if (np.gt.1) call GA_IGOP(9+MSGINT,iabccalc,n*(n+1)/2,'+') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(2)). -nwpwxc_vdw3a.F:2458:41: - - 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 2458 | if (np.gt.1) call GA_DGOP(9+MSGDBL,r2abc,n*(n+1)/2,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3a.F:2459:41: - - 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 2459 | if (np.gt.1) call GA_DGOP(9+MSGDBL,r3abc,n*(n+1)/2,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3a.F:2460:41: - - 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 2460 | if (np.gt.1) call GA_DGOP(9+MSGDBL,c6abc,n*(n+1)/2,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3a.F:2461:41: - - 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 2461 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6ij,n*n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpwxc_vdw3a.F:2564:41: - - 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 2564 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6i,n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3a.F:2565:41: - - 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 2565 | if (np.gt.1) call GA_DGOP(9+MSGDBL,drij,n*(n+1)/2,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3a.F:2605:41: - - 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') - | 2 -...... - 2605 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpwxc_vdw3b.F:1139:9: - - 1139 | if(nl.lt.2)then - | ^ -Warning: 'nl' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3b.F:1109:22: - - 1109 | integer i,j,nn,nl - | ^~ -note: 'nl' was declared here -nwpwxc_vdw3a.F:1972:13: - - 1972 | . -e6,-e8,edisp - | ^ -Warning: 'e6' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3a.F:1849:23: - - 1849 | real*8 cn(n),i6,e6,e8,e10,edisp - | ^~ -note: 'e6' was declared here -nwpwxc_vdw3a.F:395:19: - - 395 | if(minc6.and.j.lt.1)then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3a.F:128:17: - - 128 | integer i,j,k,z,nn,iat,jat,i1,i2 - | ^ -note: 'j' was declared here -nwpwxc_vdw3a.F:398:19: - - 398 | if(maxc6.and.k.lt.1)then - | ^ -Warning: 'k' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3a.F:128:19: - - 128 | integer i,j,k,z,nn,iat,jat,i1,i2 - | ^ -note: 'k' was declared here -nwpwxc_vdw3c.F:1082:50: - - 1082 | real*8, allocatable,dimension(:,:,:,:) :: drij !d(E)/d(r_ij) derivative wrt. dist. iat-jat - | ^~~~ -Warning: 'drij.offset' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:1082:50: Warning: 'drij.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:1082:50: Warning: 'drij.dim[2].stride' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:1082:50: Warning: 'drij.dim[3].stride' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:2723:72: - - 2723 | edisp=-(e6+e8) - | ^ -Warning: 'e6' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:2581:23: - - 2581 | real*8 cn(n),i6,e6,e8,e10,edisp - | ^~ -note: 'e6' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/nwpwxc' -nwpwxc_vdw3d.F:5:7: - - 5 | subroutine nwpwxc_copyc6(fname,maxc,max_elem,c6ab,maxci, - | ^~~~~~~~~~~~~~~~~~~~~~~~ -note: variable tracking size limit exceeded with '-fvar-tracking-assignments', retrying without -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/nwpwxc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a nwpwxc_block.o nwpwxc_add.o nwpwxc_query.o nwpwxc_nwchem.o nwpwxc_vdw3d.o nwpwxc_eval.o nwpwxc_x_att.o nwpwxc_x_b88.o nwpwxc_x_bnl.o nwpwxc_x_camb88.o nwpwxc_x_camlsd.o nwpwxc_x_campbe.o nwpwxc_x_cams12.o nwpwxc_x_dirac.o nwpwxc_x_gill.o nwpwxc_x_hse08.o nwpwxc_x_ft97.o nwpwxc_x_m05.o nwpwxc_x_m06.o nwpwxc_x_m11.o nwpwxc_x_opt.o nwpwxc_x_pbe.o nwpwxc_x_rpbe.o nwpwxc_x_pkzb99.o nwpwxc_x_s12.o nwpwxc_x_sogga.o nwpwxc_x_tpss03.o nwpwxc_x_wpbe.o nwpwxc_x_vs98.o nwpwxc_c_b95.o nwpwxc_c_ft97.o nwpwxc_c_lyp.o nwpwxc_c_m05.o nwpwxc_c_m06.o nwpwxc_c_m11.o nwpwxc_c_opt.o nwpwxc_c_p91.o nwpwxc_c_p91_vwn5.o nwpwxc_c_pw91lda.o nwpwxc_c_sogga.o nwpwxc_c_pbe.o nwpwxc_c_Mpbe.o nwpwxc_c_pkzb99.o nwpwxc_c_tpss03.o nwpwxc_c_vs98.o nwpwxc_c_lsda.o nwpwxc_c_vwn1.o nwpwxc_c_vwn1_rpa.o nwpwxc_c_vwn2.o nwpwxc_c_vwn3.o nwpwxc_c_vwn4.o nwpwxc_c_vwn5.o nwpwxc_c_op.o nwpwxc_cs00.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o nwpwxcP_xc_b97.o nwpwxc_x_b97.o nwpwxc_c_b97.o nwpwxc_xc_kt1.o nwpwxc_c_spbe.o nwpwxc_x_ssbD_1.o nwpwxc_c_perdew81.o nwpwxc_c_perdew86.o nwpwxc_x_pw91.o nwpwxc_x_pw6.o nwpwxc_x_b86b.o nwpwxc_x_scan.o nwpwxc_c_scan.o nwpwxc_vdw3a.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/nwpwxc' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/nwpwxc' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib' -Making all in libraryps -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/libraryps' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/libraryps' -Compiling nwpw_libfile.F... -Compiling nwpw_library.F... -Compiling nwpw_set_library.F... -nwpw_set_library.F:76:49: - - 71 | if (.not. btdb_put(rtdb,rtdb_name,mt_int,1,0)) - | 2 -...... - 76 | if (.not. btdb_put(rtdb,rtdb_name,mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -nwpw_library.F:155:72: - - 155 | keyread=line(sqptr_l+1:sqptr_r-1) - | ^ -Warning: 'sqptr_r' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_library.F:116:32: - - 116 | integer l_lgth,i,sqptr_l,sqptr_r,k_lgth - | ^~~~~~~ -note: 'sqptr_r' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/libraryps' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/libraryps' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a nwpw_library.o nwpw_libfile.o nwpw_set_library.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpwlib.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/libraryps' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/libraryps' -Making all in pspw -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw' -Compiling task_pspw.F... -Making all in lib -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib' -Making all in psi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psi' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psi' -Compiling dipole.F... -Compiling dipole_efield.F... -Compiling orthocheck.f... -Compiling psi.F... -Compiling psi_spin2.F... -Compiling geodesic.F... -Compiling Grassman.F... -Compiling geodesic2.F... -Compiling psi_dmatrix.F... -Compiling psi_read.F... -Compiling psi_write.F... -Compiling rho_write.F... -Grassman.F:805:21: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Grassman.F:805:29: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_dmatrix.F:338:20: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_dmatrix.F:269:22: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_read.F:93:25: - - 92 | call iread(5,version,1) - | 2 - 93 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:96:25: - - 92 | call iread(5,version,1) - | 2 -...... - 96 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:117:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 117 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:123:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 123 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:290:22: - - 92 | call iread(5,version,1) - | 2 -...... - 290 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:293:22: - - 92 | call iread(5,version,1) - | 2 -...... - 293 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:301:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 301 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:307:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 307 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:472:22: - - 92 | call iread(5,version,1) - | 2 -...... - 472 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:475:22: - - 92 | call iread(5,version,1) - | 2 -...... - 475 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:483:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 483 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:489:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 489 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:655:22: - - 92 | call iread(5,version,1) - | 2 -...... - 655 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:658:22: - - 92 | call iread(5,version,1) - | 2 -...... - 658 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:667:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 667 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:673:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:105:26: - - 104 | call iwrite(6,version,1) - | 2 - 105 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 108 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:264:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 264 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:267:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 267 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:425:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 425 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:428:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 428 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:583:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 583 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:586:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 586 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_read.F... -Compiling v_psi_read.F... -rho_read.F:82:25: - - 81 | call iread(5,version,1) - | 2 - 82 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:104:56: - - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:89:22: - - 88 | call iread(5,version,1) - | 2 - 89 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_write.F... -v_psi_read.F:92:22: - - 88 | call iread(5,version,1) - | 2 -...... - 92 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:100:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 99 | msglen = 3 - 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:107:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:101:26: - - 100 | call iwrite(6,version,1) - | 2 - 101 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: - - 100 | call iwrite(6,version,1) - | 2 -...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_new.F... -Compiling v_psi_new.F... -Compiling psi_history.F... -Compiling psi_write_filename.F... -psi_new.F:138:42: - - 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) - | 2 -...... - 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -psi_write_filename.F:92:26: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 95 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:243:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 243 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:246:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 246 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_read_filename.F... -Compiling polarizability.F... -psi_read_filename.F:76:22: - - 75 | call iread(5,version,1) - | 2 - 76 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:79:22: - - 75 | call iread(5,version,1) - | 2 -...... - 79 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:87:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 86 | msglen = 3 - 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:93:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:235:25: - - 75 | call iread(5,version,1) - | 2 -...... - 235 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:238:25: - - 75 | call iread(5,version,1) - | 2 -...... - 238 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:259:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:265:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling berry_phase_pol.F... -Compiling rho_symmetrizer.F... -psi.F:5993:40: - - 5747 | > rho,dbl_mb(rho_ptr)) - | 2 -...... - 5993 | > dcpl_mb(psi2(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:5994:40: - - 5747 | > rho,dbl_mb(rho_ptr)) - | 2 -...... - 5994 | > dcpl_mb(psi1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:1157:43: - - 1157 | call Pack_c_Copy(1,dcpl_mb(psig_ptr),dbl_mb(psig_r(1))) - | 1 -...... -12313 | call Pack_c_Copy(1,dcpl_mb(psii_ptr),orbi) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi.F:1189:72: - - 1189 | > dbl_mb(hpsig_r(1)),dbl_mb(hpsie_r(1))) - | 1 -Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) -psi.F:1208:72: - - 1208 | > dbl_mb(hpsie_r(1))) - | 1 -Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) -psi.F:1240:72: - - 1240 | > dbl_mb(hpsig_r(1)),dbl_mb(hpsie_r(1))) - | 1 -Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) -psi.F:1265:72: - - 1265 | > dbl_mb(hpsie_r(1))) - | 1 -Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) -psi.F:1344:72: - - 1344 | > maxerror) - | 1 -Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) -psi.F:3118:72: - - 3118 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:3152:33: - - 1158 | call Pack_c_unpack(1,dbl_mb(psig_r(1))) - | 2 -...... - 3152 | call Pack_c_unpack(0,vcc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:3153:33: - - 1159 | call D3dB_cr_fft3b(1,dbl_mb(psig_r(1))) - | 2 -...... - 3153 | call D3dB_cr_fft3b(1,vcc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:3188:72: - - 3188 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:3193:72: - - 3193 | call psi_H1psi(ispin,neq1,npack1,n2ft3d,psilumo,psilumo_r,h1psie) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:3224:25: - - 3154 | call D3dB_r_Copy(1,vcc,vcgg) - | 2 -...... - 3224 | call D3dB_r_Copy(1,psilumo_r,psig_r) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi.F:3227:72: - - 3227 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsie) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:3373:45: - - 3213 | call D3dB_rr_daxpy(1,-0.5d0,vcc,vcge) - | 2 -...... - 3373 | call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vctmp,vc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi.F:3483:31: - - 3483 | call Pack_c_SMul(1,scal1,vc,dEdpsie) - | 1 -...... - 5189 | > dcpl_mb(psi_ptr+(i-1)*npack1), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi.F:2261:72: - - 2261 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:2322:72: - - 2322 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:3598:72: - - 3598 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,h1psig) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:3599:72: - - 3599 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,h1psie) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:2643:72: - - 2643 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,h1psig) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:2644:72: - - 2644 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,h1psie) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:1960:72: - - 1960 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,dEdpsie) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:1961:72: - - 1961 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,h1psie) - | 1 -Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) -psi.F:3859:42: - - 3859 | > dbl_mb(v_field(1))) - | 1 -...... - 4474 | > 2*npack1,dcpl_mb(etmp(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi.F:6769:42: - - 4633 | > dcpl_mb(psi1(1) +(i-1)*npack1), - | 2 -...... - 6769 | call Pack_cc_dot(0,dcpl_mb(dng1(1)),dbl_mb(vltmp(1)),elocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi.F:10498:21: - - 4392 | call daxpy_omp(2*npack1,1.0d0,dcpl_mb(etmp(1)),1,Horb,1) - | 2 -...... -10498 | > dbl_mb(rho0(1)),1,dbl_mb(rho2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi.F:10498:39: - - 4392 | call daxpy_omp(2*npack1,1.0d0,dcpl_mb(etmp(1)),1,Horb,1) - | 2 -...... -10498 | > dbl_mb(rho0(1)),1,dbl_mb(rho2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi.F:11551:50: - -10646 | > mt_log,1,psi_nogrid)) - | 2 -...... -11551 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -psi.F:12153:38: - - 3147 | call D3dB_r_SMul1(1,scal1,rhogg) - | 2 -...... -12153 | call D3dB_r_SMul1(1,scal2,dcpl_mb(dnij(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:12154:28: - - 3138 | call coulomb2_v(rhogg,vcgg) - | 2 -...... -12154 | call coulomb2_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:12154:45: - - 3138 | call coulomb2_v(rhogg,vcgg) - | 2 -...... -12154 | call coulomb2_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:12161:33: - - 3148 | call D3dB_rc_fft3f(1,rhogg) - | 2 -...... -12161 | call D3dB_rc_fft3f(1,dcpl_mb(dnij(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:12162:31: - - 3149 | call Pack_c_pack(0,rhogg) - | 2 -...... -12162 | call Pack_c_pack(0,dcpl_mb(dnij(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:12164:27: - - 3151 | call coulomb_v(rhogg,vcc) - | 2 -...... -12164 | call coulomb_v(dcpl_mb(dnij(1)),dcpl_mb(vhij(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:12168:36: - - 3210 | call coulomb_screened_v(rhoge,vcc) - | 2 -...... -12168 | call coulomb_screened_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:12189:34: - - 3139 | call D3dB_rr_dot(1,rhogg,vcgg,ehartr) - | 2 -...... -12189 | call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:12189:51: - - 3139 | call D3dB_rr_dot(1,rhogg,vcgg,ehartr) - | 2 -...... -12189 | call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:3093:10: - - 3093 | if (taskid.eq.MASTER) then - | ^ -Warning: 'taskid' is used uninitialized [-Wuninitialized] -psi.F:3045:22: - - 3045 | integer MASTER,taskid - | ^~~~~~ -note: 'taskid' was declared here -psi.F:2626:10: - - 2626 | if (taskid.eq.MASTER) then - | ^ -Warning: 'taskid' is used uninitialized [-Wuninitialized] -psi.F:2575:22: - - 2575 | integer MASTER,taskid - | ^~~~~~ -note: 'taskid' was declared here -psi.F:1945:10: - - 1945 | if (taskid.eq.MASTER) then - | ^ -Warning: 'taskid' is used uninitialized [-Wuninitialized] -psi.F:1896:22: - - 1896 | integer MASTER,taskid - | ^~~~~~ -note: 'taskid' was declared here -psi.F:11049:72: - -11049 | return - | ^ -Warning: '__result_psi_2epsi_gradients' is used uninitialized [-Wuninitialized] -psi.F:10994:42: - -10994 | logical function psi_2epsi_gradients(gn) - | ^ -note: '__result_psi_2epsi_gradients' was declared here -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psi' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psi' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a dipole.o dipole_efield.o orthocheck.o psi.o psi_spin2.o geodesic.o geodesic2.o Grassman.o psi_dmatrix.o psi_read.o psi_write.o rho_write.o rho_read.o v_psi_read.o v_psi_write.o psi_new.o v_psi_new.o psi_history.o psi_write_filename.o psi_read_filename.o polarizability.o berry_phase_pol.o rho_symmetrizer.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psi' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psi' -Making all in electron -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/electron' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/electron' -Compiling psi_H.F... -Compiling psi_Hv4.F... -Compiling electron.F... -psi_H.F:113:42: - - 107 | > dbl_mb(Hpsi_r(1))) - | 2 -...... - 113 | > 2*nfft3d,dcpl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_Hv4.F:112:39: - - 104 | > dbl_mb(Hpsi_r(1))) - | 2 -...... - 112 | > dcpl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_Hv4.F:611:34: - - 608 | call ycopy(n2ft3d,0.0d0,0,dbl_mb(Horb_r(1)),1) - | 2 -...... - 611 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(vpsi(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_Hv4.F:1020:31: - - 491 | call D3dB_rr_Mul(1,vall(1+(ms-1)*n2ft3d), - | 2 -...... - 1020 | call D3dB_rr_Mul(1,dcpl_mb(vall(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_H.F:581:72: - - 581 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) - | ^ -Warning: 'horb_r' may be used uninitialized [-Wmaybe-uninitialized] -psi_H.F:553:23: - - 553 | integer vpsi(2),Horb_r(2) - | ^~~~~~~~~ -note: 'horb_r' declared here -psi_H.F:753:72: - - 753 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) - | ^ -Warning: 'horb_r' may be used uninitialized [-Wmaybe-uninitialized] -psi_H.F:724:23: - - 724 | integer vpsi(2),Horb_r(2) - | ^~~~~~~~~ -note: 'horb_r' declared here -electron.F:2377:25: - - 2145 | call Pack_c_Copy(1,psi_k(1+(n-1)*npack1), - | 2 -...... - 2377 | call Pack_c_Copy(0,dbl_mb(tmp1(1)),dng) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -electron.F:2377:41: - - 2146 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 2 -...... - 2377 | call Pack_c_Copy(0,dbl_mb(tmp1(1)),dng) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -electron.F:477:22: - - 477 | > dbl_mb(xce(1)), - | 1 -...... - 977 | > dcpl_mb(vc(1)), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -electron.F:2477:29: - - 2452 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) - | 2 -...... - 2477 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -electron.F:2638:28: - - 1369 | > dcpl_mb(Hpsi_k(1)), - | 2 -...... - 2638 | > 4*nfft3d,dbl_mb(vall(1)),vall_out) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -electron.F:2638:44: - - 1370 | > Hpsi_k_new) - | 2 -...... - 2638 | > 4*nfft3d,dbl_mb(vall(1)),vall_out) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -electron.F:2777:51: - - 2202 | call Parallel_shared_vector_zero(.true.,2*n2ft3d,dn) - | 2 -...... - 2777 | > 2*npack0,dcpl_mb(vc(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/electron' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/electron' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a psi_H.o psi_Hv4.o electron.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/electron' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/electron' -Making all in ke -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ke' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ke' -Compiling ke.F... -ke.F:476:72: - - 476 | if (.not. value) call errquit('out of stack memory',0) - | 1 -Warning: Missing actual argument for argument '_formal_10' at (1) -ke.F:557:72: - - 557 | if (.not. value) call errquit('error popping stack memory',0) - | 1 -Warning: Missing actual argument for argument '_formal_10' at (1) -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ke' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ke' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a ke.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ke' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ke' -Making all in coulomb -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/coulomb' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/coulomb' -Compiling coulomb.F... -Compiling coulomb2.F... -Compiling coulomb_screened.F... -Compiling coulomb_screened_small.F... -Compiling coulomb_filter.F... -coulomb2.F:399:27: - - 285 | call D3dB_rc_fft3f(2,dbl_mb(glr(1))) - | 2 -...... - 399 | call D3dB_rc_fft3f(2,dcpl_mb(tmpx(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -coulomb_screened_small.F:83:32: - - 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 - 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -coulomb_screened_small.F:521:25: - - 471 | call Pack_ct_Sqr(2,dng,dbl_mb(tmp1(1))) - | 2 -...... - 521 | call Pack_ct_Sqr(2,dng,real_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). -coulomb_screened_small.F:521:29: - - 471 | call Pack_ct_Sqr(2,dng,dbl_mb(tmp1(1))) - | 2 -...... - 521 | call Pack_ct_Sqr(2,dng,real_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). -coulomb_screened_small.F:522:25: - - 472 | call Pack_tt_dot(2,dbl_mb(tmp1(1)),dbl_mb(vc_indx),ec) - | 2 -...... - 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). -coulomb_screened_small.F:522:42: - - 472 | call Pack_tt_dot(2,dbl_mb(tmp1(1)),dbl_mb(vc_indx),ec) - | 2 -...... - 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). -coulomb_screened_small.F:522:60: - - 472 | call Pack_tt_dot(2,dbl_mb(tmp1(1)),dbl_mb(vc_indx),ec) - | 2 -...... - 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). -coulomb_screened.F:83:32: - - 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 - 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -coulomb_screened.F:801:72: - - 801 | call sub_coulomb_screened_init_print(dcpl_mb(tmp1(1)),rcut,pp) - | 1 -Warning: Type mismatch in argument 'vc' at (1); passed COMPLEX(8) to REAL(8) -coulomb_screened.F:1051:24: - - 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 -...... - 1051 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -coulomb_screened.F:1080:32: - - 149 | call D3dB_r_SMul1(1,scal1,dcpl_mb(gk(1))) - | 2 -...... - 1080 | call D3dB_r_SMul1(1,scal1,dbl_mb(gr(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/coulomb' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/coulomb' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a coulomb.o coulomb2.o coulomb_screened.o coulomb_screened_small.o coulomb_filter.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/coulomb' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/coulomb' -Making all in exchange-correlation -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' -Making all in vdw-DF -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -Compiling v_bwexc_all.F... -Compiling v_exc.F... -Compiling v_dirac.F... -Compiling v_mexc.F... -Compiling v_bwexc.F... -Compiling nwpw_meta_gga.F... -Compiling v_bwexc_euv.F... -Compiling pbe96.f... -Compiling revpbe.f... -Compiling pbesol.f... -Compiling blyp.f... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -nwpw_meta_gga.F:163:39: - - 45 | > dbl_mb(dfdtau(1))) - | 2 -...... - 163 | > dcpl_mb(dpsi(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_meta_gga.F:290:36: - - 190 | call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d)) - | 2 -...... - 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling b3lyp.F... -v_bwexc.F:82:72: - - 82 | rhog(1) = fn(1) - | ^ -Warning: 'fn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc.F:36:22: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) - | ^~~~~ -note: 'fn' declared here -v_bwexc.F:82:72: - - 82 | rhog(1) = fn(1) - | ^ -Warning: 'fn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc.F:36:22: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) - | ^~~~~ -note: 'fn' declared here -v_bwexc.F:82:72: - - 82 | rhog(1) = fn(1) - | ^ -Warning: 'fn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc.F:36:22: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) - | ^~~~~ -note: 'fn' declared here -v_bwexc.F:82:72: - - 82 | rhog(1) = fn(1) - | ^ -Warning: 'fn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc.F:36:22: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) - | ^~~~~ -note: 'fn' declared here -v_bwexc.F:82:72: - - 82 | rhog(1) = fn(1) - | ^ -Warning: 'fn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc.F:36:22: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) - | ^~~~~ -note: 'fn' declared here -v_bwexc.F:85:72: - - 85 | tmp(1) = fdn(1) - | ^ -Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc.F:36:28: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) - | ^~~~~~ -note: 'fdn' declared here -v_bwexc.F:319:72: - - 319 | agr(1) = xagr(1) - | ^ -Warning: 'xagr' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc.F:42:15: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~~ -note: 'xagr' declared here -v_bwexc.F:324:72: - - 324 | rhoup(1) = grad(1) - | ^ -Warning: 'grad' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc.F:41:24: - - 41 | integer grad(2) - | ^~~~~~~ -note: 'grad' declared here -v_bwexc.F:328:72: - - 328 | fn(1) = xfn(1) - | ^ -Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc.F:42:23: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~ -note: 'xfn' declared here -v_bwexc.F:332:72: - - 332 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc.F:42:30: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~~ -note: 'xfdn' declared here -Compiling bnl2007_x.F... -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:30: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~~ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:30: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~~ -note: 'xfdn' declared here -Compiling hsepbe.F... -v_bwexc_euv.F:94:72: - - 94 | tmp(1) = fdn(1) - | ^ -Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:36:28: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) - | ^~~~~~ -note: 'fdn' declared here -v_bwexc_euv.F:398:72: - - 398 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:30: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~~ -note: 'xfdn' declared here -v_bwexc_euv.F:394:72: - - 394 | fn(1) = xfn(1) - | ^ -Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:23: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~ -note: 'xfn' declared here -v_bwexc_euv.F:398:72: - - 398 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:30: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~~ -note: 'xfdn' declared here -Compiling beef_gga.f... -Compiling pw92c.f... -Compiling vs98.f... -Compiling tpss03.f... -Compiling scan.f... -Compiling r2scan.f... -Compiling pw91c.f... -Compiling pbe96x.f... -Compiling pbe96c.f... -Compiling m06.f... -Compiling m06-l.f... -Compiling vdw_DF_kernel.F... -Compiling vdw-DF.F... -Compiling vdw_DF_get_qmesh_filename.F... -vdw-DF.F:609:43: - - 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) - | 1 -...... - 683 | call D1dB_Vector_SumAll(n2ft3d,tmpexc) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -vdw-DF.F:358:72: - - 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) - | 1 -Warning: Type mismatch in argument 'theta' at (1); passed REAL(8) to COMPLEX(8) -vdw-DF.F:358:72: - - 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) - | 1 -Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' -make[8]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[8]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a v_bwexc_all.o v_exc.o v_dirac.o v_mexc.o v_bwexc.o v_bwexc_euv.o nwpw_meta_gga.o pbe96.o pbesol.o revpbe.o blyp.o b3lyp.o bnl2007_x.o hsepbe.o beef_gga.o pw92c.o vs98.o tpss03.o scan.o r2scan.o pw91c.o pbe96x.o pbe96c.o m06.o m06-l.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' -Making all in sic -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/sic' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/sic' -Compiling pspw_sic.F... -pspw_sic.F:92:37: - - 34 | if (.not.btdb_get(rtdb,'pspw:SIC_all',mt_log,1,sicall)) - | 2 -...... - 92 | > mt_dbl,1,rcut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/sic' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/sic' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a pspw_sic.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/sic' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/sic' -Making all in hfx -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/hfx' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/hfx' -Compiling pspw_hfx.F... -Compiling pspw_hfx_localized.F... -Compiling pspw_shfx.F... -pspw_shfx.F:946:72: - - 946 | > real_mb(dn(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:948:72: - - 948 | > real_mb(vij(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:950:72: - - 950 | > real_mb(tmp1(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:952:72: - - 952 | > real_mb(tmp2(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:993:35: - - 993 | call D3dBs_r_SMul1(1,hfx_parameter,real_mb(vij(1))) - | 1 -...... - 1530 | call D3dBs_r_SMul1(1,scal2,real_mb(dn(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/REAL(4)). -pspw_shfx.F:795:72: - - 795 | > 2*n2ft3d,real_mb(dn(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:797:72: - - 797 | > n2ft3d,real_mb(tmp1(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:403:72: - - 403 | > n2ft3d,real_mb(dn(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:405:72: - - 405 | > n2ft3d,real_mb(vij(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:407:72: - - 407 | > n2ft3d,real_mb(tmp1(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:409:72: - - 409 | > n2ft3d,real_mb(tmp2(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:1106:72: - - 1106 | > n2ft3d,real_mb(dn(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:1108:72: - - 1108 | > n2ft3d,real_mb(vij(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:1110:72: - - 1110 | > n2ft3d,real_mb(tmp1(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:39:72: - - 39 | > real_mb(Hpsi_r_replicated(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:121:72: - - 121 | > real_mb(psi_r_replicated(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:182:72: - - 182 | > real_mb(psi_r_replicated(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:258:72: - - 258 | > real_mb(dn(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:260:72: - - 260 | > real_mb(vij(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:262:72: - - 262 | > real_mb(tmp1(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:1367:72: - - 1367 | > real_mb(Hpsi_r_replicated(1))) - | 1 -Warning: Missing actual argument for argument '_formal_114' at (1) -pspw_shfx.F:1373:23: - - 103 | > Hpsi_r(1+(ms-1)*neq(1)*n2ft3d),1) - | 2 -...... - 1373 | > Horb_r,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/REAL(4)). -pspw_shfx.F:1376:72: - - 1376 | call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r) - | 1 -Warning: Type mismatch in argument 'psi_r' at (1); passed REAL(8) to REAL(4) -pspw_shfx.F:1376:72: - - 1376 | call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r) - | 1 -Warning: Type mismatch in argument 'orb_r' at (1); passed REAL(8) to REAL(4) -pspw_shfx.F:1376:72: - - 1376 | call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r) - | 1 -Warning: Type mismatch in argument 'horb_r' at (1); passed REAL(8) to REAL(4) -pspw_shfx.F:1418:72: - - 1418 | > real_mb(psi_r_replicated(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:1420:72: - - 1420 | > real_mb(Hpsi_r_replicated(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_hfx_localized.F:306:23: - - 296 | > psi_r,1, - | 2 -...... - 306 | > psi1,1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_hfx_localized.F:481:36: - - 296 | > psi_r,1, - | 2 -...... - 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_hfx_localized.F:727:53: - - 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) - | 2 -...... - 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_hfx_localized.F:732:36: - - 300 | > dcpl_mb(A(1)),1.0d0, - | 2 -...... - 732 | > dbl_mb(tmat2(1)), 1.0d0, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_hfx.F:99:37: - - 46 | if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on)) - | 2 -...... - 99 | > mt_dbl,1,rcut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/hfx' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/hfx' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a pspw_hfx.o pspw_shfx.o pspw_hfx_localized.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/hfx' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/hfx' -Making all in ion -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ion' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ion' -Compiling ion_ion.F... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ion' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ion' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a ion_ion.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ion' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ion' -Making all in psp -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psp' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psp' -Compiling psp.F... -Compiling psp_olddebug.F... -Compiling psp_cmp_dE_Qlm.F... -Compiling paw.F... -Compiling MOTION.F... -Compiling psp_stress.F... -Compiling semicore.F... -Compiling semicore_force.F... -Compiling psp_U.F... -Compiling psp_ld.F... -psp_stress.F:558:22: - - 557 | call iread(5,version,1) - | 2 - 558 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress.F:567:56: - - 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 566 | msglen = 3 - 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress.F:705:72: - - 705 | > ierr) - | 1 -Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) -semicore.F:549:32: - - 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 549 | call ycopy(n2ft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -semicore.F:573:32: - - 573 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) - | 1 -...... - 773 | call Pack_c_unpack(0,dbl_mb(tmp1(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -semicore.F:575:32: - - 575 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) - | 1 -...... - 759 | call D3dB_cr_fft3b(1,dbl_mb(tmp1(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -semicore.F:255:31: - - 255 | call D3dB_rr_Sqr1(1,dcpl_mb(tmp(1))) - | 1 -...... - 781 | call D3dB_rr_Sqr1(1,dbl_mb(tmp1(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -semicore.F:348:30: - - 348 | call D3dB_r_dsum(1,dcpl_mb(tmp(1)),sum) - | 1 -...... - 762 | call D3dB_r_dsum(1,dbl_mb(tmp1(1)),ss) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -semicore.F:841:24: - - 593 | call D3dB_r_SMul1(1,scal2*scal2,Aus) - | 2 -...... - 841 | call D3dB_r_SMul1(scal2,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -semicore.F:841:30: - - 593 | call D3dB_r_SMul1(1,scal2*scal2,Aus) - | 2 -...... - 841 | call D3dB_r_SMul1(scal2,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -semicore.F:854:25: - - 772 | call Pack_c_pack(0,dbl_mb(tmp1(1))) - | 2 -...... - 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:29: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^~~~~~~~~~ -note: 'density' declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:29: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^~~~~~~~~~ -note: 'density' declared here -paw.F:379:72: - - 379 | > dbl_mb(psp_fmm_Mlm(1)),1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -paw.F:591:56: - - 374 | call Parallel_shared_vector_zero(.true.,3*nion,dbl_mb(ftmp(1))) - | 2 -...... - 591 | call Parallel_shared_vector_zero(.false.,2*npack0,vl_paw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw.F:287:56: - - 287 | if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_paw) - | 1 -...... - 642 | call D1dB_Vector_SumAll(2*npack0,vl_paw) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:1156:36: - - 856 | call ycopy(3*nion,0.0d0,0,dbl_mb(ftmp(1)),1) - | 2 -...... - 1156 | call ycopy((4*npack0),0.0d0,0,vlpaw_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw.F:2928:50: - - 2863 | call nwpw_compcharge_gen_dn_cmp(ispin,dcpl_mb(dng_cmp(1))) - | 2 -...... - 2928 | call nwpw_compcharge_gen_dn_cmp(ispin,dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2931:25: - - 2865 | call v_local(dcpl_mb(vl1(1)), - | 2 -...... - 2931 | call v_local(dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2934:31: - - 2868 | call Pack_cc_dot(0,dcpl_mb(dng_cmp(1)), - | 2 -...... - 2934 | call Pack_cc_dot(0,dbl_mb(rho_cmp(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2935:31: - - 2869 | > dcpl_mb(vl1(1)),eh) - | 2 -...... - 2935 | > dbl_mb(vl1(1)),eh) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2961:35: - - 753 | call Pack_c_SMul1(0,lmbda,dcpl_mb(vtmp(1))) - | 2 -...... - 2961 | call Pack_c_SMul1(0,dv,dbl_mb(vl_notpaw(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2970:72: - - 2970 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:2970:72: - - 2970 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:2972:30: - - 2881 | call Pack_cc_Sum2(0,dcpl_mb(dng_cmp(1)), - | 2 -...... - 2972 | > dbl_mb(rho_cmp(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2973:30: - - 2882 | > dcpl_mb(vl_notpaw(1))) - | 2 -...... - 2973 | > dbl_mb(vl_notpaw(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2979:45: - - 2884 | > dcpl_mb(dng_cmp(1)), - | 2 -...... - 2979 | > dbl_mb(rho_cmp(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2980:45: - - 2885 | > dcpl_mb(dng_cmp_smooth(1))) - | 2 -...... - 2980 | > dbl_mb(rho_cmp_smooth(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3149:53: - - 3068 | > dcpl_mb(vl1(1)), - | 2 -...... - 3149 | > dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3174:72: - - 3174 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:3174:72: - - 3174 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:3184:50: - - 3085 | > dcpl_mb(vl_notpaw(1)), - | 2 -...... - 3184 | > dbl_mb(vl_notpaw(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3185:50: - - 3086 | > dcpl_mb(vl1(1)), - | 2 -...... - 3185 | > dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3193:72: - - 3193 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:3193:72: - - 3193 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4476:72: - - 4476 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4476:72: - - 4476 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4486:50: - - 4389 | > dcpl_mb(vl_notpaw(1)), - | 2 -...... - 4486 | > dbl_mb(vl_notpaw(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:4487:50: - - 4390 | > dcpl_mb(vl1(1)), - | 2 -...... - 4487 | > dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:4495:72: - - 4495 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4495:72: - - 4495 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) -psp_olddebug.F:227:72: - - 227 | > dbl_mb(sum(1)+3*(n-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: - - 35 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[0]' was declared here -psp_olddebug.F:229:72: - - 229 | > dbl_mb(sum(1)+1+3*(n-1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: - - 35 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[1]' was declared here -psp_olddebug.F:231:72: - - 231 | > dbl_mb(sum(1)+2+3*(n-1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: - - 35 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[2]' was declared here -psp_U.F:394:72: - - 394 | > dbl_mb(asum(1)+3*(n-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:15: - - 200 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[0]' was declared here -psp_U.F:396:72: - - 396 | > dbl_mb(asum(1)+1+3*(n-1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:15: - - 200 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[1]' was declared here -psp_U.F:398:72: - - 398 | > dbl_mb(asum(1)+2+3*(n-1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:15: - - 200 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[2]' was declared here -psp.F:4336:22: - - 4334 | call iread(5,psp_type,1) - | 2 - 4335 | call iread(5,version,1) - 4336 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4339:22: - - 4337 | call dread(5,unita,9) - | 2 - 4338 | call cread(5,atom,2) - 4339 | call dread(5,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4340:22: - - 4337 | call dread(5,unita,9) - | 2 -...... - 4340 | call dread(5,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4350:22: - - 4334 | call iread(5,psp_type,1) - | 2 -...... - 4350 | call iread(5,n_projector,nprj) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4351:22: - - 4334 | call iread(5,psp_type,1) - | 2 -...... - 4351 | call iread(5,l_projector,nprj) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4352:22: - - 4334 | call iread(5,psp_type,1) - | 2 -...... - 4352 | call iread(5,m_projector,nprj) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4353:22: - - 4334 | call iread(5,psp_type,1) - | 2 -...... - 4353 | call iread(5,b_projector,nprj) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4362:56: - - 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 4362 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4369:56: - - 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 4369 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,iatom) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4374:55: - - 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 4374 | call Parallela_Brdcst_values(com_p,MASTER,msglen,amass) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4376:55: - - 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 4376 | call Parallela_Brdcst_values(com_p,MASTER,msglen,zv) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4395:56: - - 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 4395 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n_projector) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4396:56: - - 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 4396 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,l_projector) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4397:56: - - 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 4397 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,m_projector) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4398:56: - - 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 4398 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,b_projector) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4420:40: - - 4337 | call dread(5,unita,9) - | 2 -...... - 4420 | if (version.eq.4) call dread(5,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4421:22: - - 4337 | call dread(5,unita,9) - | 2 -...... - 4421 | call dread(5,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4424:55: - - 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 4424 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rlocal) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4426:55: - - 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 4426 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rcore) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4470:45: - - 4337 | call dread(5,unita,9) - | 2 -...... - 4470 | if (taskid_p.eq.MASTER) call dread(5,core_kin_energy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4471:45: - - 4337 | call dread(5,unita,9) - | 2 -...... - 4471 | if (taskid_p.eq.MASTER) call dread(5,core_ion_energy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4474:37: - - 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 4474 | > core_kin_energy) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4476:37: - - 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 4476 | > core_ion_energy) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4481:24: - - 4337 | call dread(5,unita,9) - | 2 -...... - 4481 | call dread(5,log_amesh,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4482:24: - - 4337 | call dread(5,unita,9) - | 2 -...... - 4482 | call dread(5,r1,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4483:24: - - 4337 | call dread(5,unita,9) - | 2 -...... - 4483 | call dread(5,rmax,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4484:24: - - 4337 | call dread(5,unita,9) - | 2 -...... - 4484 | call dread(5,sigma,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4485:24: - - 4337 | call dread(5,unita,9) - | 2 -...... - 4485 | call dread(5,zion,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4490:57: - - 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 4490 | call Parallela_Brdcst_values(com_p,MASTER,msglen,log_amesh) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4491:57: - - 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 4491 | call Parallela_Brdcst_values(com_p,MASTER,msglen,r1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4492:57: - - 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 4492 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rmax) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4493:57: - - 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 4493 | call Parallela_Brdcst_values(com_p,MASTER,msglen,sigma) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4494:57: - - 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 4494 | call Parallela_Brdcst_values(com_p,MASTER,msglen,zion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp.F:4512:45: - - 4334 | call iread(5,psp_type,1) - | 2 -...... - 4512 | if (taskid_p.eq.MASTER) call iread(5,nae,n1dbasis) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4513:60: - - 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 4513 | call Parallela_Brdcst_ivalues(com_p,MASTER,n1dbasis,nae) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4515:45: - - 4334 | call iread(5,psp_type,1) - | 2 -...... - 4515 | if (taskid_p.eq.MASTER) call iread(5,nps,n1dbasis) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4516:60: - - 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 4516 | call Parallela_Brdcst_ivalues(com_p,MASTER,n1dbasis,nps) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4518:45: - - 4334 | call iread(5,psp_type,1) - | 2 -...... - 4518 | if (taskid_p.eq.MASTER) call iread(5,lps,n1dbasis) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:4519:60: - - 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 4519 | call Parallela_Brdcst_ivalues(com_p,MASTER,n1dbasis,lps) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp.F:1967:55: - - 1967 | call Parallel_shared_vector_zero(.true.,2*npack0,vl_out) - | 1 -...... - 3632 | call Parallel_shared_vector_zero(.true.,nn*nprj,sw2) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psp.F:2046:42: - - 1886 | if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_out) - | 2 -...... - 2046 | call D1dB_Vector_SumAll(2*npack0,vl_out) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psp.F:2940:36: - - 217 | call ycopy(npsp*npack0, 0.0d0,0,dbl_mb(vl(1)), 1) - | 2 -...... - 2940 | call ycopy((2*npack0),0.0d0,0,dcpl_mb(vtmp(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psp.F:4808:72: - - 4808 | > ierr) - | 1 -Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) -paw.F:1195:72: - - 1195 | call Pack_tt_idot(0,dbl_mb(G(1)),dbl_mb(xtmp(1)),fion(1,ii)) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -paw.F:1120:38: - - 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) - | ^~~~ -note: 'g[0]' was declared here -paw.F:1196:72: - - 1196 | call Pack_tt_idot(0,dbl_mb(G(2)),dbl_mb(xtmp(1)),fion(2,ii)) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -paw.F:1120:38: - - 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) - | ^~~~ -note: 'g[1]' was declared here -paw.F:1197:72: - - 1197 | call Pack_tt_idot(0,dbl_mb(G(3)),dbl_mb(xtmp(1)),fion(3,ii)) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -paw.F:1120:38: - - 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) - | ^~~~ -note: 'g[2]' was declared here -paw.F:3420:19: - - 3420 | real*8 wij,taunt - | ^~~~~ -Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:2032:72: - - 2032 | > dbl_mb(xtmp(1)),fion(1,ii)) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:1920:38: - - 1920 | integer exi(2),vtmp(2),xtmp(2),G(3) - | ^~~~ -note: 'g[0]' was declared here -psp.F:2034:72: - - 2034 | > dbl_mb(xtmp(1)),fion(2,ii)) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:1920:38: - - 1920 | integer exi(2),vtmp(2),xtmp(2),G(3) - | ^~~~ -note: 'g[1]' was declared here -psp.F:2036:72: - - 2036 | > dbl_mb(xtmp(1)),fion(3,ii)) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:1920:38: - - 1920 | integer exi(2),vtmp(2),xtmp(2),G(3) - | ^~~~ -note: 'g[2]' was declared here -psp.F:3534:72: - - 3534 | > dbl_mb(sum(1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:3222:15: - - 3222 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm - | ^~~~ -note: 'g[0]' was declared here -psp.F:3534:72: - - 3534 | > dbl_mb(sum(1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:3222:15: - - 3222 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm - | ^~~~ -note: 'g[1]' was declared here -psp.F:3534:72: - - 3534 | > dbl_mb(sum(1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:3222:15: - - 3222 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm - | ^~~~ -note: 'g[2]' was declared here -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psp' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psp' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a MOTION.o psp.o psp_olddebug.o psp_cmp_dE_Qlm.o paw.o psp_stress.o semicore.o semicore_force.o psp_U.o psp_ld.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psp' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psp' -Making all in Grsm_list -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/Grsm_list' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/Grsm_list' -Compiling pspw_Grsm_list.F... -Compiling pspw_lmbfgs.F... -Compiling pspw_lmbfgs2.F... -Compiling pspw_lmbfgs3.F... -Compiling pspw_diis.F... -Compiling pspw_rmmdiis.F... -pspw_lmbfgs.F:91:36: - - 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) - | 2 -...... - 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:93:40: - - 30 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:111:25: - - 99 | > dbl_mb(ss(1)), - | 2 -...... - 111 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:116:39: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:116:55: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs3.F:80:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:83:32: - - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 -...... - 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:85:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:97:25: - - 91 | > dbl_mb(ss(1)), - | 2 -...... - 97 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:102:35: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:102:51: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs3.F:93:25: - - 86 | > dbl_mb(ss(1)), - | 2 -...... - 93 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_diis.F:78:26: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 78 | call ycopy(max_list,d,1,c,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_diis.F:79:35: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 79 | call ycopy(max_list*max_list,B,1,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_rmmdiis.F:144:41: - - 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) - | 2 -...... - 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_rmmdiis.F:149:25: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:149:33: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/Grsm_list' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/Grsm_list' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a pspw_Grsm_list.o pspw_lmbfgs.o pspw_lmbfgs2.o pspw_lmbfgs3.o pspw_diis.o pspw_rmmdiis.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/Grsm_list' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/Grsm_list' -Making all in aorbs -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/aorbs' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/aorbs' -Compiling aorbs.F... -aorbs.F:553:22: - - 552 | call iread(5,version,1) - | 2 - 553 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aorbs.F:558:22: - - 554 | call dread(5,unita,9) - | 2 -...... - 558 | call dread(5,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -aorbs.F:559:22: - - 554 | call dread(5,unita,9) - | 2 -...... - 559 | call dread(5,lmbda,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -aorbs.F:567:56: - - 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 566 | msglen = 3 - 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aorbs.F:574:56: - - 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 574 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,iatom) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aorbs.F:581:55: - - 569 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 581 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rcut) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -aorbs.F:582:55: - - 569 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) - | 2 -...... - 582 | call Parallela_Brdcst_values(com_p,MASTER,msglen,lmbda) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -aorbs.F:687:72: - - 687 | > ierr) - | 1 -Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/aorbs' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/aorbs' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a aorbs.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/aorbs' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/aorbs' -Making all in truncating_function -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/truncating_function' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/truncating_function' -Compiling truncating_function.F... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/truncating_function' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/truncating_function' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a truncating_function.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/truncating_function' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/truncating_function' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib' -Making all in kbpp -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/kbpp' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/kbpp' -Compiling psp_formatter_input.F... -Compiling psp_formatter.F... -Compiling psp_stress_formatter.F... -Compiling pawppv1.F... -Compiling hghppv1.F... -Compiling HGH_local.F... -Compiling HGH_nonlocal.F... -Compiling Tesseral.F... -Compiling kbppv3-stress.F... -Compiling kbppv3.F... -Compiling setup_kbpp.f... -Compiling kbpp_ray.F... -psp_formatter_input.F:238:36: - - 192 | > mt_int,1,kbpp_number)) - | 2 -...... - 238 | > mt_dbl,1,rlocal)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghppv1.F:121:27: - - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghppv1.F:359:23: - - 357 | call iwrite(2,psp_type,1) - | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:362:23: - - 360 | call dwrite(2,unita,9) - | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:363:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 363 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:380:41: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 382 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_stress_formatter.F:79:33: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 79 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:108:58: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_formatter.F:78:33: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pawppv1.F:120:48: - - 112 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 120 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pawppv1.F:430:23: - - 428 | call iwrite(2,psp_type,1) - | 2 - 429 | call iwrite(2,version,1) - 430 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pawppv1.F:434:23: - - 431 | call dwrite(2,unita,9) - | 2 -...... - 434 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:435:23: - - 431 | call dwrite(2,unita,9) - | 2 -...... - 435 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:452:41: - - 431 | call dwrite(2,unita,9) - | 2 -...... - 452 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:454:23: - - 431 | call dwrite(2,unita,9) - | 2 -...... - 454 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:465:23: - - 431 | call dwrite(2,unita,9) - | 2 -...... - 465 | call dwrite(2,core_kin_energy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:466:23: - - 431 | call dwrite(2,unita,9) - | 2 -...... - 466 | call dwrite(2,core_ion_energy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:471:23: - - 431 | call dwrite(2,unita,9) - | 2 -...... - 471 | call dwrite(2,log_amesh,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:472:23: - - 431 | call dwrite(2,unita,9) - | 2 -...... - 472 | call dwrite(2,r1,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:473:23: - - 431 | call dwrite(2,unita,9) - | 2 -...... - 473 | call dwrite(2,rmax,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:474:23: - - 431 | call dwrite(2,unita,9) - | 2 -...... - 474 | call dwrite(2,sigma,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:475:23: - - 431 | call dwrite(2,unita,9) - | 2 -...... - 475 | call dwrite(2,zion,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3-stress.F:100:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3-stress.F:104:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:322:23: - - 321 | call iwrite(2,version,1) - | 2 - 322 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:110:48: - - 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:371:23: - - 369 | call iwrite(2,psp_type,1) - | 2 - 370 | call iwrite(2,version,1) - 371 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:374:23: - - 372 | call dwrite(2,unita,9) - | 2 - 373 | call cwrite(2,atom,2) - 374 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:375:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 375 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:392:41: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 392 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:393:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 393 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbppv3.f... -Compiling integrate_kbppv3_new.f... -Compiling integrate_kbppv3_ray.f... -Compiling integrate_stress.F... -Compiling integrate_stress_new.F... -Compiling integrate_stress_ray.F... -Compiling aorbs_formatter.F... -Compiling kbpp_orb.F... -Compiling integrate_kbpp_orb.F... -kbpp_orb.F:103:48: - - 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_orb.F:275:23: - - 274 | call iwrite(2,version,1) - | 2 - 275 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_orb.F:280:23: - - 276 | call dwrite(2,unita,9) - | 2 -...... - 280 | call dwrite(2,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_orb.F:281:23: - - 276 | call dwrite(2,unita,9) - | 2 -...... - 281 | call dwrite(2,lmbda,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_pawppv1.F... -Compiling integrate_paw_ray.F... -Compiling kbppv3d.F... -kbppv3d.F:431:23: - - 429 | call iwrite(2,psp_type,1) - | 2 - 430 | call iwrite(2,version,1) - 431 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d.F:434:23: - - 432 | call dwrite(2,unita,9) - | 2 - 433 | call cwrite(2,atom,2) - 434 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:435:23: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 435 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:452:41: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 452 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:453:23: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 453 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3d_stress.F... -kbppv3d_stress.F:102:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3d_stress.F:106:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d_stress.F:321:23: - - 320 | call iwrite(2,version,1) - | 2 - 321 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3d.f... -Compiling integrate_d_stress.F... -Compiling integrate_kbppv3d_new.f... -Compiling integrate_d_stress_new.F... -Compiling kbppv3e.F... -Compiling kbppv3e_stress.F... -kbppv3e.F:124:48: - - 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 124 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e.F:125:49: - - 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 125 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e.F:405:23: - - 403 | call iwrite(2,psp_type,1) - | 2 - 404 | call iwrite(2,version,1) - 405 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e.F:408:23: - - 406 | call dwrite(2,unita,9) - | 2 - 407 | call cwrite(2,atom,2) - 408 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:409:23: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 409 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:425:41: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 425 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:426:23: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 426 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e_stress.F:112:48: - - 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:113:49: - - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:342:23: - - 341 | call iwrite(2,version,1) - | 2 - 342 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... -Compiling integrate_kbppv3e_ray.f... -Compiling integrate_e_stress.F... -kbppv3d.F:297:72: - - 297 | > ierr) - | ^ -Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:48: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~~~ -note: 'sc_r_indx' declared here -kbppv3d.F:184:72: - - 184 | call Parallel_Brdcst_values(MASTER,msglen,dbl_mb(wp_indx)) - | ^ -Warning: 'wp_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:32: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~ -note: 'wp_indx' declared here -kbppv3d.F:297:72: - - 297 | > ierr) - | ^ -Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:48: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~~~ -note: 'sc_r_indx' declared here -kbppv3d.F:184:72: - - 184 | call Parallel_Brdcst_values(MASTER,msglen,dbl_mb(wp_indx)) - | ^ -Warning: 'wp_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:32: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~ -note: 'wp_indx' declared here -kbppv3d.F:297:72: - - 297 | > ierr) - | ^ -Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:48: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~~~ -note: 'sc_r_indx' declared here -kbppv3d.F:297:72: - - 297 | > ierr) - | ^ -Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:48: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~~~ -note: 'sc_r_indx' declared here -Compiling integrate_e_stress_new.F... -Compiling integrate_e_stress_ray.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/kbpp' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/kbpp' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a psp_formatter_input.o psp_formatter.o psp_stress_formatter.o pawppv1.o hghppv1.o HGH_local.o HGH_nonlocal.o Tesseral.o kbppv3.o kbppv3-stress.o setup_kbpp.o kbpp_ray.o integrate_kbppv3.o integrate_kbppv3_new.o integrate_kbppv3_ray.o integrate_stress.o integrate_stress_new.o integrate_stress_ray.o aorbs_formatter.o kbpp_orb.o integrate_kbpp_orb.o integrate_pawppv1.o integrate_paw_ray.o kbppv3d.o kbppv3d_stress.o integrate_kbppv3d.o integrate_d_stress.o integrate_kbppv3d_new.o integrate_d_stress_new.o kbppv3e.o kbppv3e_stress.o integrate_kbppv3e.o integrate_kbppv3e_new.o integrate_kbppv3e_ray.o integrate_e_stress.o integrate_e_stress_new.o integrate_e_stress_ray.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/kbpp' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/kbpp' -Making all in makepsi -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/makepsi' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/makepsi' -Compiling wvfnc_init_input.F... -Compiling wvfnc_init.F... -Compiling wvfnc_new.F... -Compiling wvfnc_expander_input.F... -Compiling wvfnc_expander.F... -Compiling wvfnc_reformat.F... -Compiling wvfnc_ionize.F... -Compiling wvfnc_adjust.F... -Compiling wvfnc_convert_restricted.F... -Compiling v_wvfnc_init_input.F... -Compiling v_wvfnc_init.F... -wvfnc_init_input.F:244:43: - - 234 | > mt_int,1,nup)) - | 2 -...... - 244 | > mt_int,(4*nup+1),up_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:249:45: - - 234 | > mt_int,1,nup)) - | 2 -...... - 249 | > mt_int,(4*ndown+1),down_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:254:35: - - 234 | > mt_int,1,nup)) - | 2 -...... - 254 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling v_wvfnc_new.F... -wvfnc_reformat.F:67:19: - - 66 | call iread(5,version,1) - | 2 - 67 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:56:57: - - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_expander.F:63:19: - - 62 | call iread(5,version,1) - | 2 - 63 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:66:19: - - 62 | call iread(5,version,1) - | 2 -...... - 66 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:76:20: - - 75 | call iwrite(6,version,1) - | 2 - 76 | call iwrite(6,dngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:79:20: - - 75 | call iwrite(6,version,1) - | 2 -...... - 79 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:109:23: - - 64 | call dread(5,unita,9) - | 2 -...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:116:24: - - 77 | call dwrite(6,unita,9) - | 2 -...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:70:19: - - 66 | call iread(5,version,1) - | 2 -...... - 70 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:82:20: - - 81 | call iwrite(6,version,1) - | 2 - 82 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:85:20: - - 81 | call iwrite(6,version,1) - | 2 -...... - 85 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:122:24: - - 68 | call dread(5,unita,9) - | 2 -...... - 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:123:24: - - 83 | call dwrite(6,unita2,9) - | 2 -...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_new.F:169:20: - - 168 | call iwrite(6,version,1) - | 2 - 169 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:115:20: - - 114 | call iwrite(6,version,1) - | 2 - 115 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: - - 114 | call iwrite(6,version,1) - | 2 -...... - 118 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:172:20: - - 168 | call iwrite(6,version,1) - | 2 -...... - 172 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: - - 116 | call dwrite(6,unita,9) - | 2 -...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_new.F:199:26: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_new.F:297:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 297 | call dwrite(6,fz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:299:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 299 | call dwrite(6,fy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:301:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 301 | call dwrite(6,fx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -v_wvfnc_init_input.F:154:35: - - 144 | > mt_int,1,nup)) - | 2 -...... - 154 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_ionize.F:84:19: - - 83 | call iread(5,version,1) - | 2 - 84 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:60:19: - - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:87:19: - - 83 | call iread(5,version,1) - | 2 -...... - 87 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:102:20: - - 101 | call iwrite(6,version,1) - | 2 - 102 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:105:20: - - 101 | call iwrite(6,version,1) - | 2 -...... - 105 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:128:23: - - 85 | call dread(5,unita,9) - | 2 -...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:134:26: - - 103 | call dwrite(6,unita,9) - | 2 -...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_adjust.F:163:19: - - 162 | call iread(5,version,1) - | 2 - 163 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:166:19: - - 162 | call iread(5,version,1) - | 2 -...... - 166 | call iread(5,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:172:20: - - 171 | call iwrite(6,version,1) - | 2 - 172 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:175:20: - - 171 | call iwrite(6,version,1) - | 2 -...... - 175 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:220:22: - - 162 | call iread(5,version,1) - | 2 -...... - 220 | call iread(3,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:223:22: - - 162 | call iread(5,version,1) - | 2 -...... - 223 | call iread(3,nex,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:240:28: - - 164 | call dread(5,unita,9) - | 2 -...... - 240 | call dread(5,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_adjust.F:300:26: - - 173 | call dwrite(6,unita,9) - | 2 -...... - 300 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_adjust.F:314:25: - - 162 | call iread(5,version,1) - | 2 -...... - 314 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:317:25: - - 162 | call iread(5,version,1) - | 2 -...... - 317 | call iread(5,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:336:28: - - 162 | call iread(5,version,1) - | 2 -...... - 336 | call iread(3,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:339:28: - - 162 | call iread(5,version,1) - | 2 -...... - 339 | call iread(3,nex,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:404:19: - - 162 | call iread(5,version,1) - | 2 -...... - 404 | call iread(4,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:407:19: - - 162 | call iread(5,version,1) - | 2 -...... - 407 | call iread(4,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:63:19: - - 59 | call iread(5,version,1) - | 2 -...... - 63 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:78:20: - - 77 | call iwrite(6,version,1) - | 2 - 78 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:81:20: - - 77 | call iwrite(6,version,1) - | 2 -...... - 81 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:102:23: - - 61 | call dread(5,unita,9) - | 2 -...... - 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:105:24: - - 79 | call dwrite(6,unita,9) - | 2 -...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:115:19: - - 59 | call iread(5,version,1) - | 2 -...... - 115 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:118:19: - - 59 | call iread(5,version,1) - | 2 -...... - 118 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:60:20: - - 59 | call iwrite(6,version,1) - | 2 - 60 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: - - 59 | call iwrite(6,version,1) - | 2 -...... - 63 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: - - 61 | call dwrite(6,unita,9) - | 2 -...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:90:20: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: - - 89 | call iwrite(6,version,1) - | 2 -...... - 93 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: - - 91 | call dwrite(6,unita,9) - | 2 -...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling pspw_wannier_input.F... -Compiling pspw_wannier.F... -Compiling silvestrelli_overlap.F... -pspw_wannier_input.F:104:60: - - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 -...... - 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling silvestrelli_minimize.F... -Compiling pspw_wannier_old.F... -Compiling silvestrelli_overlap_old.F... -silvestrelli_overlap.F:60:72: - - 60 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:15: - - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^~~~~~~~ -note: 'rgrid' declared here -Compiling silvestrelli_minimize_old.F... -Compiling pspw_wannier2.F... -Compiling pspw_translate.F... -Compiling expand_cell.F... -silvestrelli_overlap_old.F:53:72: - - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:15: - - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^~~~~~~~ -note: 'rgrid' declared here -pspw_wannier2.F:236:28: - - 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), - | 2 -...... - 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -silvestrelli_overlap.F:187:72: - - 187 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -pspw_wannier2.F:237:28: - - 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 2 -...... - 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -silvestrelli_overlap.F:168:15: - - 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^~~~~~~~ -note: 'rgrid' declared here -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling wvfnc_expand_cell.F... -Compiling band_reformat_c_wvfnc.F... -Compiling makenodefunctions.F... -wvfnc_expand_cell.F:61:19: - - 60 | call iread(5,version,1) - | 2 - 61 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:64:19: - - 60 | call iread(5,version,1) - | 2 -...... - 64 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:91:20: - - 90 | call iwrite(6,version,1) - | 2 - 91 | call iwrite(6,dngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:94:20: - - 90 | call iwrite(6,version,1) - | 2 -...... - 94 | call iwrite(6,dne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:121:23: - - 62 | call dread(5,unita,9) - | 2 -...... - 121 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expand_cell.F:132:24: - - 92 | call dwrite(6,unita,9) - | 2 -...... - 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -makenodefunctions.F:113:72: - - 113 | call psi_derivative_f(itype,gx,gy,gz,psir) - | 1 -Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) -makenodefunctions.F:133:28: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -makenodefunctions.F:133:33: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -band_reformat_c_wvfnc.F:49:19: - - 48 | call iread(5,version,1) - | 2 - 49 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:52:19: - - 48 | call iread(5,version,1) - | 2 -...... - 52 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:67:20: - - 66 | call iwrite(6,version,1) - | 2 - 67 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:70:20: - - 66 | call iwrite(6,version,1) - | 2 -...... - 70 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:116:23: - - 50 | call dread(5,unita,9) - | 2 -...... - 116 | call dread(5,dcpl_mb(cfull_in(1)),2*nfft3d_in) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -band_reformat_c_wvfnc.F:120:23: - - 68 | call dwrite(6,unita,9) - | 2 -...... - 120 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -band_reformat_c_wvfnc.F:197:19: - - 48 | call iread(5,version,1) - | 2 -...... - 197 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:200:19: - - 48 | call iread(5,version,1) - | 2 -...... - 200 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:215:20: - - 66 | call iwrite(6,version,1) - | 2 -...... - 215 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:218:20: - - 66 | call iwrite(6,version,1) - | 2 -...... - 218 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:346:19: - - 48 | call iread(5,version,1) - | 2 -...... - 346 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:349:19: - - 48 | call iread(5,version,1) - | 2 -...... - 349 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:364:20: - - 66 | call iwrite(6,version,1) - | 2 -...... - 364 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:367:20: - - 66 | call iwrite(6,version,1) - | 2 -...... - 367 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/makepsi' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/makepsi' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a wvfnc_init_input.o wvfnc_init.o wvfnc_new.o wvfnc_expander_input.o wvfnc_expander.o wvfnc_reformat.o wvfnc_ionize.o wvfnc_adjust.o wvfnc_convert_restricted.o v_wvfnc_init_input.o v_wvfnc_init.o v_wvfnc_new.o pspw_wannier_input.o pspw_wannier.o silvestrelli_overlap.o silvestrelli_minimize.o pspw_wannier_old.o silvestrelli_overlap_old.o silvestrelli_minimize_old.o pspw_wannier2.o pspw_translate.o expand_cell.o wvfnc_expand_cell.o band_reformat_c_wvfnc.o makenodefunctions.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/makepsi' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/makepsi' -Making all in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cpsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cpsd' -Compiling cpmd_input.F... -Compiling cpsd_input.F... -Compiling cpsdv5.F... -Compiling cpmdv5.F... -Compiling mmsdv1.F... -Compiling inner_loop_md.F... -Compiling mm_loop.F... -cpsdv5.F:793:2: - - 793 | #warning backspace - | 1~~~~~~ -Warning: #warning backspace [-Wcpp] -Compiling psi_lmbda.f... -Compiling psi_lmbda_sic.f... -Compiling psi_lmbda_paw.f... -Compiling psi_lmbda2.f... -Compiling psi_lmbda3.f... -cpsd_input.F:136:54: - - 116 | > geometry_optimize) - | 2 -...... - 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cpmd_input.F:172:54: - - 155 | > geometry_optimize) - | 2 -...... - 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -psi_lmbda3.f:179:20: - - 126 | > tmp(s21),n, - | 2 -...... - 179 | > psi1(1,n1(ms)),2*npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_lmbda3.f:182:20: - - 129 | > tmp(sa1),n) - | 2 -...... - 182 | > psi2(1,n1(ms)),2*npack1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop_md.F:465:27: - - 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 -...... - 465 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop_md.F:531:30: - - 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 -...... - 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpmdv5.F:354:50: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpmdv5.F:412:42: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsdv5.F:998:19: - - 232 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 998 | > dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsdv5.F:999:19: - - 232 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 999 | > dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling psi_lmbda_omp.F... -Compiling psi_lmbda_paw1.f... -Compiling fei_output.F... -Compiling dipole_motion.F... -Compiling pspw_et.F... -Compiling runsocket.F... -Compiling inner_loop.F... -runsocket.F:100:42: - - 72 | call nwpw_talker_read(sock,msg,12) - | 2 -...... - 100 | call nwpw_talker_read(sock,unita,9*8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -runsocket.F:148:43: - - 94 | call nwpw_talker_write(sock,statebuffer,12) - | 2 -...... - 148 | call nwpw_talker_write(sock,energy,8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -inner_loop.F:478:27: - - 452 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 -...... - 478 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_et.F:1594:41: - - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 -...... - 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop.F:539:30: - - 474 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 -...... - 539 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cpsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cpsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a cpsd_input.o cpmd_input.o cpsdv5.o cpmdv5.o mmsdv1.o inner_loop_md.o mm_loop.o psi_lmbda.o psi_lmbda_sic.o psi_lmbda_paw.o psi_lmbda2.o psi_lmbda3.o psi_lmbda_omp.o psi_lmbda_paw1.o fei_output.o dipole_motion.o pspw_et.o runsocket.o psi_lmbda_omp.o inner_loop.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cpsd' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cpsd' -Making all in cgsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cgsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cgsd' -Compiling cgsd_input.F... -Compiling pspw_noit_energy.F... -Compiling pspw_energy.F... -Compiling pspw_gradient.F... -Compiling pspw_bq_gradient.F... -Compiling cgsdv5.F... -Compiling cgmontecarlov1.F... -Compiling cgoptimize1.F... -Compiling pspw_stress.F... -Compiling cgmdv5.F... -Compiling mmmdv1.F... -Compiling cgsd_noit_energy.F... -pspw_energy.F:65:51: - - 49 | > runme)) - | 2 -...... - 65 | if (rtdb_get(rtdb,'cgsd:wcut',mt_dbl,1,wcut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -pspw_energy.F:114:21: - - 82 | value = rtdb_put(rtdb,'cgsd:wcut',mt_dbl,1,wcut) - | 2 -...... - 114 | > .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling cgsd_energy.F... -cgsd_input.F:445:54: - - 437 | > frac_coord) - | 2 -...... - 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling cgsd_excited.F... -cgsdv5.F:712:25: - - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 712 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:715:25: - - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 715 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:727:25: - - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 727 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:730:25: - - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 730 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_oep_eigenvalues.F... -mmmdv1.F:719:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 719 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 729 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 732 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1079:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1079 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1082:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1082 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1092:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1092 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmdv5.F:1095:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1095 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:716:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 716 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 719 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 729 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 732 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgminimize.F... -cgmontecarlov1.F:769:27: - - 197 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1056:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1056 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1059 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1069 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1072:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1072 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsd_energy.F:281:36: - - 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) - | 2 - 280 | call ecce_print1('iterative total energy difference', - 281 | > mt_dbl, deltae, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cgsd_energy.F:1209:19: - - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 -...... - 1209 | call ycopy(9,tstress,1,xcstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsd_energy.F:1547:19: - - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 -...... - 1547 | call ycopy(9,tstress,1,xcstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling cgminimize2.F... -Compiling cgminimizeABC.F... -Compiling bfgsminimize.F... -Compiling bfgsminimize2.F... -Compiling bfgsminimize3.F... -Compiling bfgsminimizeABC.F... -Compiling bybminimize0.F... -Compiling bybminimize.F... -Compiling bybminimize2.F... -Compiling sdminimize.F... -Compiling nominimize.F... -bybminimize.F:270:72: - - 270 | deltae = Enew-Eold - | ^ -Warning: 'enew' may be used uninitialized [-Wmaybe-uninitialized] -bybminimize.F:45:18: - - 45 | real*8 Enew,Eold,alpha - | ^~~~ -note: 'enew' was declared here -Compiling md_energy.F... -Compiling kp_structure.F... -Compiling pspw_director.F... -pspw_director.F:215:34: - - 215 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:179:34: - - 179 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:154:34: - - 154 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:135:34: - - 135 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -kp_structure.F:28:27: - - 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV - | ^~~~~~~ -Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -kp_structure.F:28:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -kp_structure.F:120:72: - - 120 | dist = (kv(1)-kold(1))**2 - | ^ -Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -kp_structure.F:28:27: - - 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV - | ^~~~~~~ -note: 'kold[0]' was declared here -cgoptimize1.F:429:13: - - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:15: - - 75 | integer opt_algorithm - | ^~~~~~~~~~~~~ -note: 'opt_algorithm' was declared here -cgsdv5.F:651:13: - - 651 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:18: - - 61 | real*8 EV,EVQ,pi,rs - | ^~~ -note: 'evq' was declared here -cgmontecarlov1.F:832:72: - - 832 | > dbl_mb(ion_rion_ptr())) - | ^ -Warning: 'frac1[0]' may be used uninitialized [-Wmaybe-uninitialized] -cgmontecarlov1.F:81:28: - - 81 | integer vcount,geom1,frac1(2),nion1 - | ^~~~~~~~ -note: 'frac1[0]' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cgsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cgsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a cgsd_input.o pspw_noit_energy.o pspw_energy.o pspw_gradient.o pspw_bq_gradient.o pspw_stress.o cgsdv5.o cgmontecarlov1.o cgoptimize1.o cgmdv5.o mmmdv1.o cgsd_noit_energy.o cgsd_energy.o cgsd_excited.o cgsd_oep_eigenvalues.o cgminimize.o cgminimize2.o cgminimizeABC.o bfgsminimize.o bfgsminimize2.o bfgsminimize3.o bfgsminimizeABC.o bybminimize0.o bybminimize.o bybminimize2.o sdminimize.o nominimize.o md_energy.o kp_structure.o pspw_director.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cgsd' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cgsd' -Making all in analysis -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis' -Making all in APC -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis/APC' -Compiling analysis_input.F... -Compiling analysis.F... -Compiling orb_pop.F... -Compiling orb_pop_aorb.F... -Compiling orb_pop_kawai.F... -Compiling orb.F... -Compiling pspw_Lubin_water_analysis.F... -Compiling pspw_atom_analysis.F... -orb.F:75:45: - - 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) - | 2 -...... - 75 | > dbl_mb(b0(1)+(k-1)*6))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -analysis.F:167:40: - - 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then - | 2 -...... - 167 | > dbl_mb(b0(1)+(k-1)*6))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling pspw_APC.F... -Compiling pspw_atom_Efield.F... -Compiling util_diag_jacobi.F... -Compiling util_sorteps.F... -Compiling pspw_atom_Efield_grad.F... -pspw_APC.F:1313:47: - - 1313 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -pspw_APC.F:1404:55: - - 1309 | call Parallel_shared_vector_zero(.true.,ngs,dbl_mb(u(1))) - | 2 -...... - 1404 | call Parallel_shared_vector_zero(.true.,2*npack0,dcpl_mb(vtmp(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_APC.F:1220:47: - - 1220 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -pspw_APC.F:62:52: - - 54 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) - | 2 -...... - 62 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -pspw_APC.F:358:72: - - 358 | > dbl_mb(b(1)+ngs+(i-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -pspw_APC.F:267:15: - - 267 | integer G(3) - | ^~~~ -note: 'g[0]' was declared here -pspw_APC.F:361:72: - - 361 | > dbl_mb(b(1)+2*ngs+(i-1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -pspw_APC.F:267:15: - - 267 | integer G(3) - | ^~~~ -note: 'g[1]' was declared here -pspw_APC.F:364:72: - - 364 | > dbl_mb(b(1)+3*ngs+(i-1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -pspw_APC.F:267:15: - - 267 | integer G(3) - | ^~~~ -note: 'g[2]' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis' -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis/APC' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a pspw_APC.o pspw_atom_Efield.o util_diag_jacobi.o util_sorteps.o pspw_atom_Efield_grad.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis/APC' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis/APC' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a analysis_input.o analysis.o orb_pop.o orb_pop_kawai.o orb_pop_aorb.o orb.o pspw_Lubin_water_analysis.o pspw_atom_analysis.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis' -Making all in cell_optimize -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cell_optimize' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cell_optimize' -Compiling cell_optimize_input.F... -Compiling cell_optimize.F... -Compiling update_unitcell.F... -Compiling pspw_stress_numerical.F... -Compiling pspw_force_numerical.F... -Compiling force_fd.F... -Compiling stress_fd.F... -cell_optimize_input.F:250:32: - - 244 | > mt_int,1,optimize_strategy) - | 2 -...... - 250 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize_input.F:253:32: - - 244 | > mt_int,1,optimize_strategy) - | 2 -...... - 253 | > mt_int,9,optimize_lattice_vectors) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize_input.F:256:32: - - 244 | > mt_int,1,optimize_strategy) - | 2 -...... - 256 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cell_optimize.F:44:32: - - 36 | > mt_int,1,optimize_strategy) - | 2 -...... - 44 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize.F:48:32: - - 36 | > mt_int,1,optimize_strategy) - | 2 -...... - 48 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -update_unitcell.F:15:15: - - 15 | integer r1(2),nion,nionplus3 - | ^~~~~ -note: 'r1' declared here -stress_fd.F:131:53: - - 120 | > mt_log,1,lstress_numerical)) - | 2 -...... - 131 | > btdb_get(rtdb,'pspw:stress_alpha',mt_dbl,1,alpha)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -stress_fd.F:192:19: - - 156 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 192 | call ycopy(9,unita,1,unita2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -stress_fd.F:324:19: - - 156 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 324 | call ycopy(9,unita,1,unita3,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -stress_fd.F:497:19: - - 156 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 497 | call ycopy(9,all_stress,1,stress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -stress_fd.F:511:25: - - 156 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 511 | call ycopy(6,lattice,1,lattice2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -stress_fd.F:620:25: - - 156 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 620 | call ycopy(6,lattice,1,lattice3,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -stress_fd.F:798:22: - - 156 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 798 | call ycopy(6,all_lstress,1,lstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -force_fd.F:47:72: - - 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) - | ^ -Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] -force_fd.F:21:26: - - 21 | integer r1(2),geom,nion - | ^~~~ -note: 'nion' declared here -force_fd.F:47:72: - - 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) - | ^ -Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] -force_fd.F:21:26: - - 21 | integer r1(2),geom,nion - | ^~~~ -note: 'nion' declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cell_optimize' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cell_optimize' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a cell_optimize_input.o cell_optimize.o update_unitcell.o pspw_stress_numerical.o pspw_force_numerical.o force_fd.o stress_fd.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cell_optimize' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cell_optimize' -Making all in qmmm -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm' -Making all in pspw_LJ -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm' -Compiling pspw_qmmm_input.F... -Compiling pspw_qmmm.F... -Compiling pspw_2qmmm.F... -Compiling pspw_springs.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -pspw_qmmm_input.F:170:47: - - 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) - | 2 -...... - 170 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,npair) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -pspw_qmmm_input.F:501:57: - - 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) - | 2 -...... - 501 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_qmmm_input.F:534:49: - - 168 | if (.not.rtdb_get(rtdb,rtdb_name,mt_int,1,npair)) npair = 0 - | 2 -...... - 534 | > mt_dbl,(2*basis_length-2),dbl_mb(tmp(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -pspw_qmmm_input.F:560:57: - - 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) - | 2 -...... - 560 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_qmmm_input.F:730:47: - - 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) - | 2 -...... - 730 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rin) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_qmmm_input.F:736:47: - - 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) - | 2 -...... - 736 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rout) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_qmmm_input.F:1438:47: - - 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) - | 2 -...... - 1438 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rin) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_qmmm_input.F:1444:47: - - 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) - | 2 -...... - 1444 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rout) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_qmmm_input.F:2115:51: - - 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) - | 2 -...... - 2115 | if (.not.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_2qmmm.F:78:46: - - 60 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nfrag)) nfrag = 0 - | 2 -...... - 78 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -pspw_qmmm.F:106:46: - - 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. - | 2 -...... - 106 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling pspw_LJ.F... -pspw_LJ.F:99:59: - - 68 | value = btdb_get(rtdb,rtdbname(1:j),mt_dbl,2,sigma_epsilon) - | 2 -...... - 99 | if (.not.btdb_get(rtdb,'pspw_LJ_include_qm',mt_log,1,include_qm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a pspw_LJ.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -Making all in pspw_Q -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm' -Compiling pspw_Q.F... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a pspw_Q.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -Making all in pspw_Pair -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Pair' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Pair' -Compiling pspw_Pair.F... -pspw_Pair.F:72:33: - - 63 | if (.not.btdb_get(rtdb,rtdbname(1:k),mt_dbl,2,sigma_epsilon)) - | 2 -...... - 72 | > mt_log,1,include_lj_qm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Pair' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Pair' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a pspw_Pair.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Pair' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Pair' -Making all in mmq -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/mmq' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/mmq' -Compiling mmq.F... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/mmq' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/mmq' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a mmq.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/mmq' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/mmq' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a pspw_qmmm_input.o pspw_qmmm.o pspw_2qmmm.o pspw_springs.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm' -Making all in charge -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/charge' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/charge' -Compiling pspw_charge.F... -Compiling pspw_efield.F... -pspw_efield.F:31:59: - - 27 | if (.not.btdb_get(rtdb,'nwpw:efield',mt_log,1,efield_on)) - | 2 -...... - 31 | if(.not.btdb_get(rtdb,'nwpw:efield_type',mt_int,1,efield_type)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -pspw_charge.F:110:51: - - 103 | > 'nwpw:charge_type',mt_int,1,charge_type)) then - | 2 -...... - 110 | > 'nwpw:charge_dielectric_d',mt_dbl,1,s_d)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -pspw_charge.F:677:44: - - 675 | call Parallel_shared_vector_zero(.false.,n2ft3d,Vqm) - | 2 - 676 | call Parallel_shared_vector_zero(.false.,2*npack0, - 677 | > dcpl_mb(tmp(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_charge.F:686:43: - - 684 | call Pack_cc_daxpy(0,q1,dcpl_mb(exi(1)),Vqm) - | 2 - 685 | call Pack_cc_daxpy(0,dabs(q1),dcpl_mb(exi(1)), - 686 | > dcpl_mb(tmp(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_charge.F:692:53: - - 691 | call Pack_tc_Mul2(0,dbl_mb(vc_charge(1)),Vqm) - | 2 - 692 | call Pack_tc_Mul2(0,dbl_mb(vc2_charge(1)),dcpl_mb(tmp(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/charge' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/charge' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a pspw_charge.o pspw_efield.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/charge' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/charge' -Making all in dplot -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/dplot' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/dplot' -Compiling pspw_dplot_input.F... -Compiling pspw_dplot.F... -Compiling pspw_dplot_iteration.F... -Compiling ELF.F... -Compiling Ursenbach_smoother.F... -pspw_dplot_input.F:291:42: - - 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) - | 2 -...... - 291 | > mt_dbl,3,x) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -pspw_dplot_input.F:602:57: - - 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) - | 2 -...... - 602 | if (.not.rtdb_put(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ELF.F:84:30: - - 73 | call D3dB_r_Zero_Ends(1,dbl_mb(dns(1))) - | 2 -...... - 84 | call D3dB_r_Zero_Ends(1,dcpl_mb(dng(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ELF.F:106:35: - - 106 | call ycopy(n2ft3d,0.0d0,0,dcpl_mb(dng(1)),1) - | 1 -...... - 188 | call ycopy(nfft3d,dbl_mb(G_indx(1)),1,dbl_mb(Gx(1)),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_dplot.F:698:72: - - 698 | call pspw_add_core_dng(1.0d0,dbl_mb(rho(1))) - | 1 -Warning: Type mismatch in argument 'dng' at (1); passed REAL(8) to COMPLEX(8) -pspw_dplot.F:753:62: - - 513 | if (btdb_get(rtdb,'pspw_dplot:3d_grid:nx',mt_int,1,i)) - | 2 -...... - 753 | if (.not.btdb_get(rtdb,name2(1:name2_len),mt_dbl,3,x)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -pspw_dplot.F:778:50: - - 618 | 710 call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 -...... - 778 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dcpl_mb(rhog(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_dplot.F:779:32: - - 673 | call D3dB_rc_fft3f(1,dbl_mb(rho(1))) - | 2 -...... - 779 | call D3dB_rc_fft3f(1,dcpl_mb(rhog(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_dplot.F:987:57: - - 513 | if (btdb_get(rtdb,'pspw_dplot:3d_grid:nx',mt_int,1,i)) - | 2 -...... - 987 | if (.not.btdb_get(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_dplot.F:2078:25: - - 674 | call Pack_c_pack(1,dbl_mb(rho(1))) - | 2 -...... - 2078 | call Pack_c_pack(0,dcpl_mb(tmp2(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_dplot.F:423:33: - - 423 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) - | 1 -...... - 2076 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp2(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_dplot.F:93:57: - - 93 | if (.not.btdb_get(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) then - | 1 -...... - 513 | if (btdb_get(rtdb,'pspw_dplot:3d_grid:nx',mt_int,1,i)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_dplot.F:261:72: - - 261 | > fractional,dbl_mb(occ2(1))) - | 1 -Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) -pspw_dplot.F:273:72: - - 273 | > .false.,tag) - | 1 -Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/dplot' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/dplot' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a pspw_dplot_input.o pspw_dplot.o pspw_dplot_iteration.o ELF.o Ursenbach_smoother.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/dplot' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/dplot' -Making all in lcao -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lcao' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lcao' -Compiling lcao_wvfnc.F... -Compiling wvfnc_new_lcao_density.F... -Compiling lcao_write_matrix.F... -Compiling lcao_generate_smatrix.F... -Compiling lcao_generate_kematrix.F... -Compiling lcao_generate_vlmatrix.F... -Compiling lcao_generate_vnlmatrix.F... -Compiling lcao_generate_vhxcmatrix.F... -Compiling lcao_init_dn.F... -Compiling lcao_new_dn.F... -Compiling lcao_make_psi.F... -Compiling lcao_write_psi.F... -wvfnc_new_lcao_density.F:371:29: - - 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) - | 2 -...... - 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -lcao_generate_vlmatrix.F:98:30: - - 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) - | 2 -...... - 98 | call Pack_c_unpack(1,dbl_mb(vpsi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vlmatrix.F:99:33: - - 76 | call D3dB_cr_pfft3b(1,0,dcpl_mb(vl(1))) - | 2 -...... - 99 | call D3dB_cr_pfft3b(1,1,dbl_mb(vpsi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vlmatrix.F:112:28: - - 97 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vlmatrix.F:112:41: - - 97 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -lcao_generate_vhxcmatrix.F:172:31: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vhxcmatrix.F:172:44: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -lcao_generate_vlmatrix.F:40:72: - - 40 | vpsi = vlr_l(1) - | ^ -Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] -lcao_generate_vlmatrix.F:20:21: - - 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi - | ^~~~~~~~ -note: 'vlr_l' declared here -Compiling lcaov1.F... -lcao_write_psi.F:73:23: - - 72 | call iwrite(6,version,1) - | 2 - 73 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -lcao_write_psi.F:76:23: - - 72 | call iwrite(6,version,1) - | 2 -...... - 76 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -lcao_write_psi.F:185:23: - - 72 | call iwrite(6,version,1) - | 2 -...... - 185 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -lcao_write_psi.F:188:23: - - 72 | call iwrite(6,version,1) - | 2 -...... - 188 | call iwrite(6,ne_excited,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lcao' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lcao' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a lcao_wvfnc.o wvfnc_new_lcao_density.o lcao_write_matrix.o lcao_generate_smatrix.o lcao_generate_kematrix.o lcao_generate_vlmatrix.o lcao_generate_vnlmatrix.o lcao_generate_vhxcmatrix.o lcao_init_dn.o lcao_new_dn.o lcao_make_psi.o lcao_write_psi.o lcaov1.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lcao' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lcao' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a task_pspw.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpspw.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw' -Making all in paw -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw' -Compiling task_paw.F... -Making all in paw_geometry -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_geometry' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_geometry' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_geometry' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_geometry' -Making all in paw_ma -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ma' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ma' -Compiling paw_ma.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ma' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ma' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_ma.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ma' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ma' -Making all in paw_utils -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_utils' -Compiling integrate.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_utils' -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling paw_utils.F... -Compiling io_utils.F... -Compiling chkerr.F... -Compiling paw_gauss_weights.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling double_factorial.f... -Compiling bessel_transform.F... -Compiling paw_spher_grid.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -double_factorial.f:15:72: - - 15 | end - | ^ -Warning: '__result_double_factorial' may be used uninitialized [-Wmaybe-uninitialized] -double_factorial.f:1:48: - - 1 | double precision function double_factorial(n) - | ^ -note: '__result_double_factorial' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_utils' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_utils' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a integrate.o paw_utils.o io_utils.o chkerr.o double_factorial.o bessel_transform.o paw_gauss_weights.o paw_spher_grid.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_utils' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_utils' -Making all in paw_basis -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_basis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_basis' -Compiling paw_basis.F... -Compiling paw_small_basis.F... -Compiling paw_basis_data.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -paw_basis.F:365:27: - - 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) - | 2 -...... - 365 | call BRDCST(9+MSGINT,nbasis,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -paw_basis.F:375:27: - - 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) - | 2 -...... - 375 | call BRDCST(9+MSGDBL,eig, mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_basis.F:379:27: - - 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) - | 2 -...... - 379 | call BRDCST(9+MSGDBL,core_density, mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_basis.F:380:27: - - 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) - | 2 -...... - 380 | call BRDCST(9+MSGDBL,ps_core_density,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_basis.F:381:27: - - 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) - | 2 -...... - 381 | call BRDCST(9+MSGDBL,v_ps, mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_basis.F:385:27: - - 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) - | 2 -...... - 385 | call BRDCST(9+MSGDBL,phi_ae, mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_basis.F:386:27: - - 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) - | 2 -...... - 386 | call BRDCST(9+MSGDBL,phi_ps, mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_basis.F:387:27: - - 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) - | 2 -...... - 387 | call BRDCST(9+MSGDBL,phi_ae_prime,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_basis.F:388:27: - - 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) - | 2 -...... - 388 | call BRDCST(9+MSGDBL,phi_ps_prime,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_basis.F:389:27: - - 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) - | 2 -...... - 389 | call BRDCST(9+MSGDBL,prj_ps, mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_basis.F:390:27: - - 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) - | 2 -...... - 390 | call BRDCST(9+MSGDBL,prj_ps0, mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_basis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_basis' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_basis.o paw_small_basis.o paw_basis_data.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_basis' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_basis' -Making all in paw_proj -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_proj' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_proj' -Compiling paw_proj.F... -paw_proj.F:522:22: - - 520 | call iread(5,ngrid,3) - | 2 - 521 | call dread(5,unita,9) - 522 | call iread(5,nbasis,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_proj.F:529:27: - - 527 | call BRDCST(9+MSGINT,ngrid,mitob(msglen),MASTER) - | 2 - 528 | msglen = 9 - 529 | call BRDCST(9+MSGDBL,unita,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -paw_proj.F:531:27: - - 527 | call BRDCST(9+MSGINT,ngrid,mitob(msglen),MASTER) - | 2 -...... - 531 | call BRDCST(9+MSGINT,nbasis,mitob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_proj.F:605:22: - - 520 | call iread(5,ngrid,3) - | 2 -...... - 605 | call iread(5,nbasis,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_proj.F:615:27: - - 527 | call BRDCST(9+MSGINT,ngrid,mitob(msglen),MASTER) - | 2 -...... - 615 | call BRDCST(9+MSGINT,nbasis,mitob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_proj.F:709:23: - - 707 | call iwrite(6,ngrid,3) - | 2 - 708 | call dwrite(6,unita,9) - 709 | call iwrite(6,nbasis,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_proj.F:808:27: - - 707 | call iwrite(6,ngrid,3) - | 2 -...... - 808 | call iwrite(6,l,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_proj.F:809:27: - - 707 | call iwrite(6,ngrid,3) - | 2 -...... - 809 | call iwrite(6,m,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_proj.F:930:72: - - 930 | coef = coef*fourpi/sqrt(lattice_omega()) - | ^ -Warning: 'IMAGPART_EXPR ' may be used uninitialized [-Wmaybe-uninitialized] -paw_proj.F:918:18: - - 918 | complex*16 coef - | ^~~~ -note: 'IMAGPART_EXPR ' was declared here -paw_proj.F:930:72: - - 930 | coef = coef*fourpi/sqrt(lattice_omega()) - | ^ -Warning: 'REALPART_EXPR ' may be used uninitialized [-Wmaybe-uninitialized] -paw_proj.F:918:18: - - 918 | complex*16 coef - | ^~~~ -note: 'REALPART_EXPR ' was declared here -paw_proj.F:930:72: - - 930 | coef = coef*fourpi/sqrt(lattice_omega()) - | ^ -Warning: 'REALPART_EXPR ' may be used uninitialized [-Wmaybe-uninitialized] -paw_proj.F:918:18: - - 918 | complex*16 coef - | ^~~~ -note: 'REALPART_EXPR ' was declared here -paw_proj.F:930:72: - - 930 | coef = coef*fourpi/sqrt(lattice_omega()) - | ^ -Warning: 'IMAGPART_EXPR ' may be used uninitialized [-Wmaybe-uninitialized] -paw_proj.F:918:18: - - 918 | complex*16 coef - | ^~~~ -note: 'IMAGPART_EXPR ' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_proj' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_proj' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_proj.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_proj' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_proj' -Making all in paw_matrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_matrix' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_matrix' -Compiling paw_comp_charge_matrix.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_matrix' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_matrix' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_comp_charge_matrix.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_matrix' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_matrix' -Making all in paw_ovlp -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ovlp' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ovlp' -Compiling paw_ovlp.F... -Compiling paw_overlap_matrix.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ovlp' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ovlp' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_ovlp.o paw_overlap_matrix.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ovlp' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ovlp' -Making all in paw_comp_charge -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_charge' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_charge' -Compiling paw_comp_charge.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_charge' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_charge' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_comp_charge.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_charge' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_charge' -Making all in paw_special_functions -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_special_functions' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_special_functions' -Compiling paw_spher_func.F... -Compiling paw_double_factorial.F... -Compiling paw_gamma_function.F... -Compiling paw_hypergeom1F1.F... -paw_hypergeom1F1.F:12:48: - - 12 | DOUBLE PRECISION FUNCTION PAW_HYPERGEOM1F1 (N, L, Z) - | ^ -Warning: '__result_paw_hypergeom1f1' may be used uninitialized [-Wmaybe-uninitialized] -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_special_functions' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_special_functions' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_spher_func.o paw_double_factorial.o paw_gamma_function.o paw_hypergeom1F1.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_special_functions' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_special_functions' -Making all in paw_gaunt -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_gaunt' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_gaunt' -Compiling paw_gaunt.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_gaunt' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_gaunt' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_gaunt.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_gaunt' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_gaunt' -Making all in paw_kinetic -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_kinetic' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_kinetic' -Compiling paw_energy_kin_atom.F... -Compiling paw_matrix_kin.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_kinetic' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_kinetic' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_energy_kin_atom.o paw_matrix_kin.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_kinetic' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_kinetic' -Making all in paw_vloc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_vloc' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_vloc' -Compiling paw_energy_vloc_atom.F... -Compiling paw_matrix_vloc.F... -Compiling paw_vloc.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_vloc' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_vloc' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_energy_vloc_atom.o paw_matrix_vloc.o paw_vloc.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_vloc' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_vloc' -Making all in paw_ion_potential -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ion_potential' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ion_potential' -Compiling paw_energy_ion_atom.F... -Compiling paw_matrix_ion.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ion_potential' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ion_potential' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_energy_ion_atom.o paw_matrix_ion.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ion_potential' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ion_potential' -Making all in paw_core -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_core' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_core' -Compiling paw_matrix_core.F... -Compiling paw_energy_core_atom.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_core' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_core' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_energy_core_atom.o paw_matrix_core.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_core' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_core' -Making all in paw_hartree -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_hartree' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_hartree' -Compiling paw_matrix_hartree.F... -Compiling paw_pot_hartree.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling paw_energy_hartree_atom.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_hartree' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_hartree' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_matrix_hartree.o paw_pot_hartree.o paw_energy_hartree_atom.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_hartree' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_hartree' -Making all in paw_comp_pot -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_pot' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_pot' -Compiling paw_matrix_comp_pot.F... -Compiling paw_pot_comp.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_pot' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_pot' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_matrix_comp_pot.o paw_pot_comp.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_pot' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_pot' -Making all in paw_mult -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_mult' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_mult' -Compiling paw_mult.F... -Compiling paw_mult_interaction.F... -Compiling paw_mult_energy.F... -paw_mult.F:1118:40: - - 1118 | call ycopy((lmax+1)*nkatm,0.0d0,0,coeff,1) - | 1 -...... - 1163 | > dcpl_mb(comp_coeff(1)),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_mult' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_mult' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_mult.o paw_mult_interaction.o paw_mult_energy.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_mult' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_mult' -Making all in paw_nonlocal -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_nonlocal' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_nonlocal' -Compiling paw_nonlocal.F... -paw_nonlocal.F:281:35: - - 241 | > dcpl_mb(paw_Gop_static(1)),1, - | 2 -...... - 281 | call ycopy(2*paw_nl_coeff(3),0.0d0,0, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_nonlocal' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_nonlocal' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_nonlocal.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_nonlocal' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_nonlocal' -Making all in paw_density -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_density' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_density' -Compiling paw_density.F... -paw_density.F:563:72: - - 563 | > paw_rho_ae(1,l2,ms)) - | 1 -Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) -paw_density.F:563:72: - - 563 | > paw_rho_ae(1,l2,ms)) - | 1 -Warning: Type mismatch in argument 'rho' at (1); passed COMPLEX(8) to REAL(8) -paw_density.F:568:72: - - 568 | > paw_rho_ps(1,l2,ms)) - | 1 -Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) -paw_density.F:568:72: - - 568 | > paw_rho_ps(1,l2,ms)) - | 1 -Warning: Type mismatch in argument 'rho' at (1); passed COMPLEX(8) to REAL(8) -paw_density.F:726:72: - - 726 | > paw_rho_ae_prime(1,l2,ms)) - | 1 -Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) -paw_density.F:726:72: - - 726 | > paw_rho_ae_prime(1,l2,ms)) - | 1 -Warning: Type mismatch in argument 'drho' at (1); passed COMPLEX(8) to REAL(8) -paw_density.F:733:72: - - 733 | > paw_rho_ps_prime(1,l2,ms)) - | 1 -Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) -paw_density.F:733:72: - - 733 | > paw_rho_ps_prime(1,l2,ms)) - | 1 -Warning: Type mismatch in argument 'drho' at (1); passed COMPLEX(8) to REAL(8) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_density' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_density' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_density.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_density' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_density' -Making all in paw_xc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_xc' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_xc' -Compiling paw_xc.F... -Compiling paw_vosko.F... -Compiling paw_gga.F... -Compiling paw_dirac_x.F... -paw_xc.F:1315:72: - - 1315 | > rho_prime(1,1,ms)) - | 1 -Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:1315:72: - - 1315 | > rho_prime(1,1,ms)) - | 1 -Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:1328:72: - - 1328 | > rho_prime(1,2,ms)) - | 1 -Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:1328:72: - - 1328 | > rho_prime(1,2,ms)) - | 1 -Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:1335:72: - - 1335 | > rho_prime(1,3,ms)) - | 1 -Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:1335:72: - - 1335 | > rho_prime(1,3,ms)) - | 1 -Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:1275:72: - - 1275 | > rho(1,ms)) - | 1 -Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:1275:72: - - 1275 | > rho(1,ms)) - | 1 -Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:484:41: - - 484 | call ycopy(2*paw_xc_pot(3),0.0d0,0,dcpl_mb(paw_xc_pot(1)),1) - | 1 -...... - 1307 | call ycopy(3*ic*ispin,0.0d0,0,rho_prime,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_xc.F:671:72: - - 671 | > dcpl_mb(paw_dvxc_ps(1))) - | 1 -Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:671:72: - - 671 | > dcpl_mb(paw_dvxc_ps(1))) - | 1 -Warning: Type mismatch in argument 'dvxclm_ae' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:671:72: - - 671 | > dcpl_mb(paw_dvxc_ps(1))) - | 1 -Warning: Type mismatch in argument 'dvxclm_ps' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:686:72: - - 686 | > dcpl_mb(paw_vxc_ps(1))) - | 1 -Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:686:72: - - 686 | > dcpl_mb(paw_vxc_ps(1))) - | 1 -Warning: Type mismatch in argument 'vxclm_ae' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:686:72: - - 686 | > dcpl_mb(paw_vxc_ps(1))) - | 1 -Warning: Type mismatch in argument 'vxclm_ps' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:741:72: - - 741 | > dcpl_mb(paw_xc_matr(1))) - | 1 -Warning: Type mismatch in argument 'vxclm_ae' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:741:72: - - 741 | > dcpl_mb(paw_xc_matr(1))) - | 1 -Warning: Type mismatch in argument 'vxclm_ps' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:741:72: - - 741 | > dcpl_mb(paw_xc_matr(1))) - | 1 -Warning: Type mismatch in argument 'tmpc' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:815:72: - - 815 | > dcpl_mb(paw_xc_dmatr(1))) - | 1 -Warning: Type mismatch in argument 'dvxclm_ae' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:815:72: - - 815 | > dcpl_mb(paw_xc_dmatr(1))) - | 1 -Warning: Type mismatch in argument 'dvxclm_ps' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:815:72: - - 815 | > dcpl_mb(paw_xc_dmatr(1))) - | 1 -Warning: Type mismatch in argument 'tmpc' at (1); passed COMPLEX(8) to REAL(8) -paw_xc.F:858:44: - - 855 | > dcpl_mb(paw_xc_pot(1))) - | 2 -...... - 858 | call D3dB_Vector_Sumall(paw_xc_e(3),dbl_mb(paw_xc_e(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_xc' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_xc' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_xc.o paw_vosko.o paw_dirac_x.o paw_gga.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_xc' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_xc' -Making all in paw_force -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_force' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_force' -Compiling paw_force.F... -paw_force.F:215:30: - - 215 | > dcpl_mb(paw_force_cx_s(1))) - | 1 -...... - 906 | if (np.gt.1) call D3dB_Vector_SumAll(3*nion,dbl_mb(ft(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_force.F:260:34: - - 260 | call ycopy(tcount,0.0d0,0,dcpl_mb(paw_force_wx_u(1)),1) - | 1 -...... - 768 | call ycopy(3*nion,0.0d0,0,dbl_mb(ft(1)),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_force' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_force' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_force.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_force' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_force' -Making all in paw_Grsm_list -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_Grsm_list' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_Grsm_list' -Compiling paw_Grsm_list.F... -Compiling paw_lmbfgs.F... -paw_lmbfgs.F:80:32: - - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 -...... - 80 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_lmbfgs.F:82:39: - - 26 | call paw_Grsm_list_store(2*m-1,g) - | 2 -...... - 82 | call paw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_lmbfgs.F:96:25: - - 88 | > dbl_mb(ss(1)), - | 2 -...... - 96 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_lmbfgs.F:99:35: - - 79 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 99 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_lmbfgs.F:99:51: - - 79 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 99 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_Grsm_list' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_Grsm_list' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_Grsm_list.o paw_lmbfgs.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_Grsm_list' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_Grsm_list' -Making all in paw_psi -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_psi' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_psi' -Compiling paw_psi.F... -Compiling paw_psi2.F... -Compiling paw_psi_new.F... -Compiling paw_psi_H.F... -Compiling paw_electron.F... -Compiling paw_geodesic.F... -paw_psi.F:167:22: - - 167 | call ycopy(8*nn,0.0d0,0,tmp,1) - | 1 -...... - 328 | call ycopy(n_max*n,A,1,fnm,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_psi.F:171:22: - - 171 | call ycopy(2*nn,0.0d0,0,lmbda,1) - | 1 -...... - 328 | call ycopy(n_max*n,A,1,fnm,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_psi.F:223:20: - - 223 | > psi1(1,n1(ms)),2*npack1, - | 1 -...... - 395 | > fnm,n_max, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_psi.F:226:20: - - 226 | > psi2(1,n1(ms)),2*npack1) - | 1 -...... - 398 | > tmp,n_max) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_geodesic.F:315:20: - - 315 | > dbl_mb( Vt(1)+shift2),n, - | 1 -...... - 671 | > A,2*npack, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_geodesic.F:318:20: - - 318 | > dbl_mb(tmp2(1)+shift2),n) - | 1 -...... - 674 | > U,2*npack) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_electron.F:1266:30: - - 431 | > dcpl_mb(tmp2(1))) - | 2 -...... - 1266 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_electron.F:1588:28: - - 426 | > dng, - | 2 -...... - 1588 | > dbl_mb(dn_cmp_smooth(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_electron.F:1589:28: - - 427 | > dbl_mb(dn_cmp_smooth(1)), - | 2 -...... - 1589 | > dng, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_electron.F:1631:32: - - 1268 | call Pack_c_unpack(1, dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 2 -...... - 1631 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_electron.F:1632:32: - - 1269 | call D3dB_cr_fft3b(1, dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 2 -...... - 1632 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_electron.F:1633:35: - - 1270 | call D3dB_r_Zero_Ends(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 2 -...... - 1633 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_electron.F:1381:32: - - 1381 | call D3dB_r_SMul1(1,scal1,dbl_mb(tmp1(1))) - | 1 -...... - 1638 | call D3dB_r_SMul1(1,scal1,dcpl_mb(vh(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_electron.F:1382:27: - - 1382 | call D3dB_rc_fft3f(1,dbl_mb(tmp1(1))) - | 1 -...... - 1637 | call D3dB_rc_fft3f(1,dcpl_mb(vh(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_electron.F:1383:25: - - 1383 | call Pack_c_pack(0,dbl_mb(tmp1(1))) - | 1 -...... - 1639 | call Pack_c_pack(0,dcpl_mb(vh(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_electron.F:1384:25: - - 430 | > dcpl_mb(vcomp(1)), - | 2 -...... - 1384 | call Pack_c_Copy(0,dbl_mb(tmp1(1)),dng) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_electron.F:225:42: - - 225 | call ycopy(2*(npack1)*(ne(1)+ne(2)),psi1,1,psi2,1) - | 1 -...... - 1317 | call ycopy(2*n2ft3d,0.0d0,0,dn,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_electron.F:225:49: - - 225 | call ycopy(2*(npack1)*(ne(1)+ne(2)),psi1,1,psi2,1) - | 1 -...... - 1317 | call ycopy(2*n2ft3d,0.0d0,0,dn,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_electron.F:1469:29: - - 1443 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)), - | 2 -...... - 1469 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_electron.F:1511:44: - - 1317 | call ycopy(2*n2ft3d,0.0d0,0,dn,1) - | 2 -...... - 1511 | call ycopy(4*nfft3d,dbl_mb(vall(1)),1,vall_out,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_psi2.F:2471:31: - - 722 | > rho, 1, - | 2 -...... - 2471 | call ycopy((ne(1)+ne(2)),0.0d0,0,dbl_mb(eig(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_psi2.F:2526:31: - - 722 | > rho, 1, - | 2 -...... - 2526 | call ycopy((ne(1)+ne(2)),0.0d0,0,dbl_mb(eig(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_psi2.F:2925:51: - - 2897 | call psi_write(ispin,ne,dcpl_mb(psi1(1)),-1,dum) - | 2 -...... - 2925 | call psi_write(ispin,ne,dcpl_mb(psi1(1)),-1,dum) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_psi2.F:3009:32: - - 722 | > rho, 1, - | 2 -...... - 3009 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2_excited(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_psi2.F:3009:40: - - 723 | > dbl_mb(rho_ptr),1) - | 2 -...... - 3009 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2_excited(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_psi2.F:3010:32: - - 722 | > rho, 1, - | 2 -...... - 3010 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi1_excited(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_psi2.F:3011:25: - - 722 | > rho, 1, - | 2 -...... - 3011 | call ycopy(2*nemax,0.0d0,0,dbl_mb(eig_excited(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_psi2.F:189:72: - - 189 | > dcpl_mb(t(1))) - | ^ -Warning: 'lmbda_r0' may be used uninitialized [-Wmaybe-uninitialized] -paw_psi2.F:115:47: - - 115 | real*8 e0,eold,percent_error,error0,de0,lmbda_r0,lmbda_r1 - | ^~~~~~~~ -note: 'lmbda_r0' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_psi' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_psi' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_psi.o paw_psi2.o paw_psi_new.o paw_psi_H.o paw_electron.o paw_geodesic.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_psi' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_psi' -Making all in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cpsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cpsd' -Compiling paw_sd.F... -Compiling paw_cpmd.F... -Compiling paw_inner_loop_md.F... -Compiling paw_inner_loop.F... -Compiling psi_marat_write.F... -Compiling paw_output.F... -paw_inner_loop.F:327:32: - - 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) - | 2 -...... - 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:327:40: - - 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) - | 2 -...... - 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:345:44: - - 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) - | 2 -...... - 345 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:392:28: - - 375 | > dn_cmp_smooth, - | 2 -...... - 392 | > dcpl_mb(vh(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:409:32: - - 304 | call Pack_c_unpack(1,psi_r(1,n)) - | 2 -...... - 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:410:32: - - 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) - | 2 -...... - 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:411:35: - - 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) - | 2 -...... - 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:603:41: - - 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 - | 2 -...... - 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:675:25: - - 376 | > dcpl_mb(dng(1)), - | 2 -...... - 675 | > dn_cmp_smooth, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:331:32: - - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) - | 2 -...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:331:40: - - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) - | 2 -...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:356:44: - - 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) - | 2 -...... - 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:403:28: - - 386 | > dn_cmp_smooth, - | 2 -...... - 403 | > dcpl_mb(vh(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:420:32: - - 308 | call Pack_c_unpack(1,psi_r(1,n)) - | 2 -...... - 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:421:32: - - 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) - | 2 -...... - 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:422:35: - - 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) - | 2 -...... - 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:722:23: - - 387 | > dcpl_mb(dng(1)), - | 2 -...... - 722 | > dn_cmp_smooth, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_sd.F:903:40: - - 331 | call ycopy(20,0.0d0,0,E,1) - | 2 -...... - 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_cpmd.F:538:40: - - 306 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 538 | call ycopy(2*(ne(1)+ne(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_cpmd.F:539:40: - - 306 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 539 | > dcpl_mb(psi0(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_cpmd.F:200:35: - - 200 | integer icount,it_in,it_out,icount_shift - | ^~~~~~~~~~~~ -Warning: 'icount_shift' may be used uninitialized [-Wmaybe-uninitialized] -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cpsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cpsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_sd.o paw_cpmd.o paw_inner_loop.o paw_inner_loop_md.o psi_marat_write.o paw_output.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cpsd' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cpsd' -Making all in cgsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cgsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cgsd' -Compiling paw_energy.F... -Compiling paw_noit_energy.F... -Compiling paw_cgsd_energy.F... -Compiling paw_gradient.F... -Compiling paw_stress.F... -Compiling paw_minimizer.F... -Compiling paw_cgminimize.F... -Compiling paw_bfgsminimize.F... -Compiling paw_nominimize.F... -Compiling paw_sdminimize.F... -Compiling paw_cgsd_noit_energy.F... -paw_minimizer.F:500:25: - - 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) - | 2 -...... - 500 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_minimizer.F:511:25: - - 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) - | 2 -...... - 511 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -paw_minimizer.F:505:72: - - 505 | > 3*nion,dbl_mb(fion(1))) - | ^ -Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] -paw_minimizer.F:64:22: - - 64 | integer i,k,ia,nion,minimizer,mapping,lmax,mapping1d - | ^~~~ -note: 'nion' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cgsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cgsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_energy.o paw_noit_energy.o paw_gradient.o paw_stress.o paw_minimizer.o paw_cgsd_energy.o paw_cgminimize.o paw_bfgsminimize.o paw_nominimize.o paw_sdminimize.o paw_cgsd_noit_energy.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cgsd' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cgsd' -Making all in cell_optimize -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cell_optimize' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cell_optimize' -Compiling paw_stress_numerical.F... -Compiling paw_stress_fd.F... -Compiling paw_cell_optimize.F... -Compiling paw_update_unitcell.F... -paw_cell_optimize.F:42:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 42 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_cell_optimize.F:46:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 46 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -paw_stress_fd.F:91:53: - - 79 | > mt_log,1,lstress_numerical)) - | 2 -...... - 91 | > btdb_get(rtdb,'nwpw:stress_alpha',mt_dbl,1,alpha)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -paw_stress_fd.F:134:19: - - 120 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 134 | call ycopy(9,unita,1,unita2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -paw_stress_fd.F:183:19: - - 120 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 183 | call ycopy(9,unita,1,unita3,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -paw_stress_fd.F:237:19: - - 120 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 237 | call ycopy(9,ke_stress,1,stress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -paw_stress_fd.F:263:25: - - 120 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 263 | call ycopy(6,lattice,1,lattice2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_stress_fd.F:308:25: - - 120 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 308 | call ycopy(6,lattice,1,lattice3,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_stress_fd.F:362:22: - - 120 | call ycopy(9,0.0d0,0,ke_stress, 1) - | 2 -...... - 362 | call ycopy(6,ke_lstress,1,lstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -paw_update_unitcell.F:15:15: - - 15 | integer r1(2),nion,nionplus3 - | ^~~~~ -note: 'r1' declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cell_optimize' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cell_optimize' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a paw_stress_numerical.o paw_stress_fd.o paw_cell_optimize.o paw_update_unitcell.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cell_optimize' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cell_optimize' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a task_paw.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpaw.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw' -Making all in band -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band' -Compiling band_input.F... -Making all in minimizer -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/minimizer' -band_input.F:282:54: - - 279 | > mulliken) - | 2 -...... - 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_band.F... -Compiling band_energy.F... -Compiling band_noit_energy.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/minimizer' -Compiling band_gradient.F... -Compiling band_stress.F... -band_energy.F:69:51: - - 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) - | 2 -...... - 69 | if (rtdb_get(rtdb,'band:wcut',mt_dbl,1,wcut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -band_energy.F:86:58: - - 59 | > mt_log,1,.false.)) - | 2 -...... - 86 | value = rtdb_put(rtdb,'band:wcut',mt_dbl,1,wcut) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band' -Compiling band_minimizer.F... -Compiling c_cgsd_energy.F... -Compiling c_cgsd_noit_energy.F... -Compiling c_cgsd_energy_gradient.F... -Compiling c_cgsd_excited.F... -Compiling c_cgsd_energy_stress.F... -Compiling c_cgminimize.F... -Compiling c_cgminimize2.F... -Compiling c_cgminimizeABC.F... -Compiling c_bfgsminimize.F... -Compiling c_bybminimize0.F... -Compiling c_bfgsminimizeABC.F... -c_cgsd_energy_stress.F:64:19: - - 38 | call ycopy(9,0.0d0,0,stress,1) - | 2 -...... - 64 | call ycopy(9,tstress,1,xcstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -band_minimizer.F:648:25: - - 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) - | 2 -...... - 648 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_minimizer.F:658:25: - - 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) - | 2 -...... - 658 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -band_minimizer.F:661:25: - - 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) - | 2 -...... - 661 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling c_bybminimize.F... -Compiling c_bybminimize2.F... -Compiling c_sdminimize.F... -Compiling c_nominimize.F... -c_bybminimize2.F:318:20: - - 283 | > dbl_mb(rho_in(1)),1, - | 2 -...... - 318 | > dcpl_mb(rho_out(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_bybminimize2.F:319:20: - - 284 | > dbl_mb(rho_junk(1)),1) - | 2 -...... - 319 | > dcpl_mb(rho_junk(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -band_minimizer.F:652:72: - - 652 | > 3*nion,dbl_mb(fion(1))) - | ^ -Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] -band_minimizer.F:61:22: - - 61 | integer i,k,ia,nion,vers,nbrillioun,nb,ms - | ^~~~ -note: 'nion' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/minimizer' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/minimizer' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a band_minimizer.o c_cgsd_energy.o c_cgsd_noit_energy.o c_cgsd_energy_gradient.o c_cgsd_energy_stress.o c_cgsd_excited.o c_cgminimize.o c_cgminimize2.o c_cgminimizeABC.o c_bfgsminimize.o c_bfgsminimizeABC.o c_bybminimize0.o c_bybminimize.o c_bybminimize2.o c_sdminimize.o c_nominimize.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/minimizer' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/minimizer' -Making all in structure -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/structure' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/structure' -Compiling band_structure.F... -Compiling band_interpolate_structure.F... -Compiling band_kp_structure.F... -Compiling band_fft_structure.F... -band_structure.F:693:38: - - 567 | > isize,dbl_mb(eigs_dos(1)))) then - | 2 -...... - 693 | > mt_int,1,norbs_dos)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -band_kp_structure.F:23:27: - - 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV - | ^~~~~~~ -Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:23:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:190:72: - - 190 | dist = (kv(1)-kold(1))**2 - | ^ -Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:23:27: - - 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV - | ^~~~~~~ -note: 'kold[0]' was declared here -band_interpolate_structure.F:22:27: - - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV - | ^~~~~~~ -Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:22:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:262:72: - - 262 | dist = (kv(1)-kold(1))**2 - | ^ -Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:22:27: - - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV - | ^~~~~~~ -note: 'kold[0]' was declared here -band_structure.F:60:31: - - 60 | real*8 pathlength,dist,kold(3),emin,emax,lmbda,rcut - | ^~~~~~~ -Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -band_structure.F:60:31: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -band_structure.F:745:72: - - 745 | dist=dsqrt((f4-kold(1))**2+(f5-kold(2))**2+(f6-kold(3))**2) - | ^ -Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_structure.F:60:31: - - 60 | real*8 pathlength,dist,kold(3),emin,emax,lmbda,rcut - | ^~~~~~~ -note: 'kold[0]' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/structure' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/structure' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a band_structure.o band_interpolate_structure.o band_kp_structure.o band_fft_structure.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/structure' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/structure' -Making all in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cpsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cpsd' -Compiling band_sd.F... -Compiling band_cpmd.F... -Compiling band_inner_loop_md.F... -Compiling band_inner_loop.F... -band_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:311:35: - - 154 | call ycopy(2*nfft3d,0.0d0,0,dbl_mb(xcp(1)),1) - | 2 -...... - 311 | call ycopy(ispin*nfft3d,dn,1,dbl_mb(dnall(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -band_inner_loop_md.F:425:72: - - 425 | > dte,sse) - | 1 -Warning: Type mismatch in argument 'psi0' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:425:72: - - 425 | > dte,sse) - | 1 -Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:425:72: - - 425 | > dte,sse) - | 1 -Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:425:72: - - 425 | > dte,sse) - | 1 -Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:441:72: - - 441 | > dte,sa1,sa2) - | 1 -Warning: Type mismatch in argument 'psi0' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:441:72: - - 441 | > dte,sa1,sa2) - | 1 -Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:441:72: - - 441 | > dte,sa1,sa2) - | 1 -Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:441:72: - - 441 | > dte,sa1,sa2) - | 1 -Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:466:72: - - 466 | > dte,s*dt*sa_alpha(1)) - | 1 -Warning: Type mismatch in argument 'psi0' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:466:72: - - 466 | > dte,s*dt*sa_alpha(1)) - | 1 -Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:466:72: - - 466 | > dte,s*dt*sa_alpha(1)) - | 1 -Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:466:72: - - 466 | > dte,s*dt*sa_alpha(1)) - | 1 -Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:609:36: - - 609 | call Cram_c_SMul1(nb,-h,dbl_mb(psi0_shift)) - | 1 -...... - 757 | call Cram_c_SMul1(nb,2.0d0*sse,psi2(1,n)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_inner_loop_md.F:611:31: - - 611 | > dbl_mb(psi2_shift), - | 1 -...... - 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_inner_loop_md.F:612:31: - - 612 | > dbl_mb(psi0_shift)) - | 1 -...... - 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_inner_loop_md.F:516:17: - - 516 | if (np.gt.1) call Parallel_SumAll(eke) - | ^ -Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] -band_inner_loop_md.F:41:37: - - 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq - | ^~ -note: 'np' declared here -band_inner_loop_md.F:535:18: - - 535 | if (np.gt.1) call Parallel_SumAll(eke) - | ^ -Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] -band_inner_loop_md.F:41:37: - - 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq - | ^~ -note: 'np' declared here -band_sd.F:922:72: - - 922 | write(luout,1457) E(20),E(20)/n2(ispin) - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -band_sd.F:43:27: - - 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall - | ^~~~~ -note: 'n2' declared here -band_sd.F:932:72: - - 932 | write(luout,1502) E(21),E(21)/n2(ispin) - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -band_sd.F:43:27: - - 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall - | ^~~~~ -note: 'n2' declared here -band_cpmd.F:1147:72: - - 1147 | > smearfermi(2),smearfermi(2)*EV - | ^ -Warning: 'smearfermi' may be used uninitialized [-Wmaybe-uninitialized] -band_cpmd.F:69:14: - - 69 | real*8 smearfermi(2),smearcorrection,smearkT - | ^~~~~~~~~~~~~ -note: 'smearfermi' declared here -band_cpmd.F:89:35: - - 89 | integer icount,it_in,it_out,icount_shift - | ^~~~~~~~~~~~ -Warning: 'icount_shift' may be used uninitialized [-Wmaybe-uninitialized] -band_cpmd.F:1061:72: - - 1061 | call print_elapsed_time(icount*it_in*dt) - | ^ -Warning: 'dt' may be used uninitialized [-Wmaybe-uninitialized] -band_cpmd.F:85:21: - - 85 | real*8 EV,pi,dt,a,b,c,alpha,beta,gamma - | ^~ -note: 'dt' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cpsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cpsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a band_sd.o band_cpmd.o band_inner_loop.o band_inner_loop_md.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cpsd' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cpsd' -Making all in cell_optimize -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cell_optimize' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cell_optimize' -Compiling band_stress_numerical.F... -Compiling band_stress_fd.F... -Compiling band_cell_optimize.F... -Compiling band_update_unitcell.F... -band_cell_optimize.F:42:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 42 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_cell_optimize.F:46:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 46 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -band_update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -band_update_unitcell.F:15:15: - - 15 | integer r1(2),nion,nionplus3 - | ^~~~~ -note: 'r1' declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cell_optimize' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cell_optimize' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a band_stress_numerical.o band_stress_fd.o band_cell_optimize.o band_update_unitcell.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cell_optimize' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cell_optimize' -Making all in kbpp -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/kbpp' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/kbpp' -Compiling cpsp_formatter_auto.F... -Compiling borbs_formatter.F... -Compiling kbpp_band.F... -Compiling kbpp_band_orb.F... -Compiling setup_kbpp_band.f... -Compiling integrate_kbpp_band_local.F... -Compiling integrate_kbpp_band_nonlocal.F... -Compiling integrate_kbpp_band_orb.F... -Compiling kbpp_band_ray.F... -Compiling integrate_kbpp_band_ray.F... -Compiling integrate_kbpp_band_local_new.F... -Compiling integrate_kbpp_band_nonlocal_new.F... -kbpp_band.F:113:27: - - 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 - 113 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -kbpp_band.F:368:23: - - 366 | call iwrite(2,psp_type,1) - | 2 - 367 | call iwrite(2,version,1) - 368 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band.F:371:23: - - 369 | call dwrite(2,unita,9) - | 2 - 370 | call cwrite(2,atom,2) - 371 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band.F:372:23: - - 369 | call dwrite(2,unita,9) - | 2 -...... - 372 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band.F:388:23: - - 369 | call dwrite(2,unita,9) - | 2 -...... - 388 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_orb.F:104:48: - - 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:240:23: - - 239 | call iwrite(2,version,1) - | 2 - 240 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:245:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 245 | call dwrite(2,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_orb.F:246:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 246 | call dwrite(2,lmbda,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling cpsp_stress_formatter_auto.F... -Compiling kbpp_band_stress.F... -Compiling integrate_kbpp_band_stress_local.F... -kbpp_band_stress.F:106:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbpp_band_stress.F:110:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_stress.F:316:23: - - 315 | call iwrite(2,version,1) - | 2 - 316 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_band_stress_nonlocal.F... -Compiling integrate_kbpp_band_stress_ray.F... -Compiling integrate_kbpp_band_stress_local_new.F... -Compiling integrate_kbpp_band_stress_nonlocal_new.F... -Compiling HGH_band_local.F... -Compiling HGH_band_nonlocal.F... -Compiling Tesseral_band.F... -Compiling Spherical_band.F... -Compiling hghpp_band.F... -Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... -hghpp_band.F:123:27: - - 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghpp_band.F:374:23: - - 372 | call iwrite(2,psp_type,1) - | 2 - 373 | call iwrite(2,version,1) - 374 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghpp_band.F:377:23: - - 375 | call dwrite(2,unita,9) - | 2 - 376 | call cwrite(2,atom,2) - 377 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:378:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 378 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:395:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 395 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:472:25: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -rkbpp_band.F:581:32: - - 581 | call ycopy(ngsize,0.0d0,0,vl,1) - | 1 -...... - 697 | call ycopy(nprj*ngx*ngy*ngz*4,0.0d0,0,vnl,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -rkbpp_band.F:625:43: - - 625 | call Parallel_Vector_SumAll(4*ngsize,rho_sc_k) - | 1 -...... - 773 | call Parallel_Vector_SumAll(ngx*ngy*ngz*4*nprj,vnl) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -rkbpp_band.F:108:27: - - 107 | call BRDCST(9+MSGINT,pspx,mitob(msglen),MASTER) - | 2 - 108 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rkbpp_band.F:341:22: - - 339 | call iwrite(2,psp_type,1) - | 2 - 340 | call iwrite(2,version,1) - 341 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rkbpp_band.F:344:22: - - 342 | call dwrite(2,unita,9) - | 2 - 343 | call cwrite(2,atom,2) - 344 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rkbpp_band.F:345:22: - - 342 | call dwrite(2,unita,9) - | 2 -...... - 345 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rkbpp_band.F:359:22: - - 342 | call dwrite(2,unita,9) - | 2 -...... - 359 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rkbpp_band.F:363:22: - - 342 | call dwrite(2,unita,9) - | 2 -...... - 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling integrate_kbpp_e_band_nonlocal_new.F... -Compiling integrate_kbpp_e_band_local.F... -Compiling integrate_kbpp_e_band_local_new.F... -Compiling integrate_kbpp_e_band_ray.F... -rkbpp_band.F:854:72: - - 854 | return - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here -Compiling kbpp_e_band_stress.F... -Compiling integrate_kbpp_e_band_stress_local.F... -kbpp_e_band_stress.F:117:48: - - 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band_stress.F:118:49: - - 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band_stress.F:336:23: - - 335 | call iwrite(2,version,1) - | 2 - 336 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rkbpp_band.F:761:72: - - 761 | f(k)=a*vv*rho(k) - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here -Compiling integrate_kbpp_e_band_stress_local_new.F... -Compiling integrate_kbpp_e_band_stress_ray.F... -Compiling integrate_kbpp_e_band_stress_nonlocal.F... -Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/kbpp' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/kbpp' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a cpsp_formatter_auto.o borbs_formatter.o kbpp_band.o kbpp_band_orb.o setup_kbpp_band.o integrate_kbpp_band_local.o integrate_kbpp_band_nonlocal.o integrate_kbpp_band_orb.o kbpp_band_ray.o integrate_kbpp_band_ray.o integrate_kbpp_band_local_new.o integrate_kbpp_band_nonlocal_new.o cpsp_stress_formatter_auto.o kbpp_band_stress.o integrate_kbpp_band_stress_local.o integrate_kbpp_band_stress_nonlocal.o integrate_kbpp_band_stress_ray.o integrate_kbpp_band_stress_local_new.o integrate_kbpp_band_stress_nonlocal_new.o HGH_band_local.o HGH_band_nonlocal.o Tesseral_band.o Spherical_band.o hghpp_band.o rkbpp_band.o kbpp_e_band.o integrate_kbpp_e_band_nonlocal.o integrate_kbpp_e_band_nonlocal_new.o integrate_kbpp_e_band_local.o integrate_kbpp_e_band_local_new.o integrate_kbpp_e_band_ray.o kbpp_e_band_stress.o integrate_kbpp_e_band_stress_local.o integrate_kbpp_e_band_stress_local_new.o integrate_kbpp_e_band_stress_ray.o integrate_kbpp_e_band_stress_nonlocal.o integrate_kbpp_e_band_stress_nonlocal_new.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/kbpp' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/kbpp' -Making all in makepsi -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/makepsi' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/makepsi' -Compiling c_wvfnc_new.F... -Compiling c_wvfnc_expander.F... -Compiling c_wvfnc_adjust.F... -Compiling c_v_wvfnc_new.F... -Compiling pspw_reformat_c_wvfnc.F... -c_wvfnc_expander.F:58:19: - - 57 | call iread(5,version,1) - | 2 - 58 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:66:19: - - 57 | call iread(5,version,1) - | 2 -...... - 66 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:79:20: - - 78 | call iwrite(6,version,1) - | 2 - 79 | call iwrite(6,dngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:82:20: - - 78 | call iwrite(6,version,1) - | 2 -...... - 82 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:111:23: - - 59 | call dread(5,unita,9) - | 2 -...... - 111 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_expander.F:118:24: - - 80 | call dwrite(6,unita,9) - | 2 -...... - 118 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_expander.F:127:23: - - 59 | call dread(5,unita,9) - | 2 -...... - 127 | call dread(5,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_expander.F:128:24: - - 80 | call dwrite(6,unita,9) - | 2 -...... - 128 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_adjust.F:169:19: - - 168 | call iread(5,version,1) - | 2 - 169 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:172:19: - - 168 | call iread(5,version,1) - | 2 -...... - 172 | call iread(5,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:179:20: - - 178 | call iwrite(6,version,1) - | 2 - 179 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:182:20: - - 178 | call iwrite(6,version,1) - | 2 -...... - 182 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:56:20: - - 55 | call iwrite(6,version,1) - | 2 - 56 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:227:22: - - 168 | call iread(5,version,1) - | 2 -...... - 227 | call iread(3,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:64:20: - - 55 | call iwrite(6,version,1) - | 2 -...... - 64 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:188:20: - - 187 | call iwrite(6,version,1) - | 2 - 188 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:230:22: - - 168 | call iread(5,version,1) - | 2 -...... - 230 | call iread(3,nex,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:197:20: - - 187 | call iwrite(6,version,1) - | 2 -...... - 197 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:74:24: - - 57 | call dwrite(6,unita,9) - | 2 -...... - 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:219:24: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_adjust.F:248:28: - - 170 | call dread(5,unita,9) - | 2 -...... - 248 | call dread(5,dcpl_mb(cfull_indx),2*nfft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:305:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 305 | call dwrite(6,rz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_adjust.F:310:26: - - 180 | call dwrite(6,unita,9) - | 2 -...... - 310 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:307:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 307 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:309:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 309 | call dwrite(6,ry,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_adjust.F:463:19: - - 168 | call iread(5,version,1) - | 2 -...... - 463 | call iread(4,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:466:19: - - 168 | call iread(5,version,1) - | 2 -...... - 466 | call iread(4,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:419:19: - - 168 | call iread(5,version,1) - | 2 -...... - 419 | call iread(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:422:19: - - 168 | call iread(5,version,1) - | 2 -...... - 422 | call iread(2,nex,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:53:19: - - 52 | call iread(5,version,1) - | 2 - 53 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:56:19: - - 52 | call iread(5,version,1) - | 2 -...... - 56 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:70:20: - - 69 | call iwrite(6,version,1) - | 2 - 70 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:73:20: - - 69 | call iwrite(6,version,1) - | 2 -...... - 73 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:121:24: - - 54 | call dread(5,unita,9) - | 2 -...... - 121 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_reformat_c_wvfnc.F:125:24: - - 71 | call dwrite(6,unita,9) - | 2 -...... - 125 | call dwrite(6,dcpl_mb(cfull_out(1)),2*nfft3d_out) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_reformat_c_wvfnc.F:200:19: - - 52 | call iread(5,version,1) - | 2 -...... - 200 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:203:19: - - 52 | call iread(5,version,1) - | 2 -...... - 203 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:217:20: - - 69 | call iwrite(6,version,1) - | 2 -...... - 217 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:220:20: - - 69 | call iwrite(6,version,1) - | 2 -...... - 220 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:348:19: - - 52 | call iread(5,version,1) - | 2 -...... - 348 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:351:19: - - 52 | call iread(5,version,1) - | 2 -...... - 351 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:365:20: - - 69 | call iwrite(6,version,1) - | 2 -...... - 365 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:368:20: - - 69 | call iwrite(6,version,1) - | 2 -...... - 368 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/makepsi' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/makepsi' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a c_wvfnc_new.o c_wvfnc_expander.o c_wvfnc_adjust.o c_v_wvfnc_new.o pspw_reformat_c_wvfnc.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/makepsi' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/makepsi' -Making all in lib -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib' -Making all in cpsp -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/cpsp' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/cpsp' -Compiling cpsp.F... -Compiling cpsp_relativistic.F... -Compiling cpsp_projector.F... -Compiling cpsp_stress.F... -Compiling c_semicore.F... -Compiling c_semicore_force.F... -cpsp_relativistic.F:542:22: - - 335 | > orb2, npack1) - | 2 -...... - 542 | > dbl_mb(psi2_shift), npack1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsp_relativistic.F:584:48: - - 294 | call C3dB_Vector_SumAll((2*nproj),dcpl_mb(zsw1u(1))) - | 2 -...... - 584 | call C3dB_Vector_Sumall(3*(nn),dbl_mb(sum(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsp_relativistic.F:1168:34: - - 512 | > dbl_mb(psi1_shift), - | 2 -...... - 1168 | > psi1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsp_relativistic.F:1394:15: - - 556 | > dbl_mb(psi_shift), - | 2 -...... - 1394 | > psi(pshftu), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsp_stress.F:587:22: - - 586 | call iread(5,version,1) - | 2 - 587 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp_stress.F:615:49: - - 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp.F:1954:22: - - 1952 | call iread(5,psp_type,1) - | 2 - 1953 | call iread(5,version,1) - 1954 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp.F:1957:22: - - 1955 | call dread(5,unita,9) - | 2 - 1956 | call cread(5,atom,2) - 1957 | call dread(5,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cpsp.F:1958:22: - - 1955 | call dread(5,unita,9) - | 2 -...... - 1958 | call dread(5,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cpsp.F:1967:24: - - 1952 | call iread(5,psp_type,1) - | 2 -...... - 1967 | call iread(5,n_projector,nprj) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp.F:1968:24: - - 1952 | call iread(5,psp_type,1) - | 2 -...... - 1968 | call iread(5,l_projector,nprj) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp.F:1969:24: - - 1952 | call iread(5,psp_type,1) - | 2 -...... - 1969 | call iread(5,m_projector,nprj) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp.F:1982:22: - - 1955 | call dread(5,unita,9) - | 2 -...... - 1982 | call dread(5,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cpsp.F:2022:49: - - 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 2022 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp.F:2034:48: - - 2024 | call Parallel_Brdcst_values(MASTER,msglen,unita) - | 2 -...... - 2034 | call Parallel_Brdcst_values(MASTER,msglen,amass) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cpsp.F:2036:48: - - 2024 | call Parallel_Brdcst_values(MASTER,msglen,unita) - | 2 -...... - 2036 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cpsp.F:2048:49: - - 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 2048 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_projector) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp.F:2049:49: - - 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 2049 | call Parallel_Brdcst_ivalues(MASTER,msglen,l_projector) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp.F:2050:49: - - 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 2050 | call Parallel_Brdcst_ivalues(MASTER,msglen,m_projector) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp.F:2061:48: - - 2024 | call Parallel_Brdcst_values(MASTER,msglen,unita) - | 2 -...... - 2061 | call Parallel_Brdcst_values(MASTER,msglen,rcore) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cpsp.F:113:37: - - 113 | call ycopy(npsp*npack0,0.0d0,0,dbl_mb(vl(1)),1) - | 1 -...... - 1390 | call ycopy(2*nn*nprj,0.0d0,0,zsw2,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsp.F:857:48: - - 771 | call C3dB_Vector_Sumall((3*ne(1)),dbl_mb(sum(1))) - | 2 -...... - 857 | call C3dB_Vector_SumAll((2*nn*nproj),dcpl_mb(zsw1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsp.F:964:32: - - 964 | call yaxpy(3*nion,1.0d0,dbl_mb(ftmp(1)),1,fion,1) - | 1 -...... - 1402 | call yaxpy(2*nn,G(nb,na,la),zsw1(1,a),1,zsw2(1,b),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsp.F:964:50: - - 964 | call yaxpy(3*nion,1.0d0,dbl_mb(ftmp(1)),1,fion,1) - | 1 -...... - 1402 | call yaxpy(2*nn,G(nb,na,la),zsw1(1,a),1,zsw2(1,b),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsp.F:1566:23: - - 884 | > dbl_mb(psi2_shift), npack1) - | 2 -...... - 1566 | > orb2, npack1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsp_relativistic.F:570:72: - - 570 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:383:22: - - 383 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[0]' was declared here -cpsp_relativistic.F:571:72: - - 571 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:383:22: - - 383 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[1]' was declared here -cpsp_relativistic.F:572:72: - - 572 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:383:22: - - 383 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[2]' was declared here -cpsp_stress.F:249:47: - - 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift - | ^~~~~~~~~~ -Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:837:72: - - 837 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:650:22: - - 650 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[0]' was declared here -cpsp_relativistic.F:838:72: - - 838 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:650:22: - - 650 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[1]' was declared here -cpsp_relativistic.F:839:72: - - 839 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:650:22: - - 650 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[2]' was declared here -cpsp.F:734:72: - - 734 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp.F:639:22: - - 639 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[0]' was declared here -cpsp.F:735:72: - - 735 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp.F:639:22: - - 639 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[1]' was declared here -cpsp.F:736:72: - - 736 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp.F:639:22: - - 639 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[2]' was declared here -cpsp.F:934:72: - - 934 | if (occ_tag.gt.0) occ_shift = occ1_shift - | ^ -Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] -cpsp.F:643:33: - - 643 | integer occ_tag,occ_shift,occ1_shift - | ^~~~~~~~~~ -note: 'occ1_shift' was declared here -cpsp.F:938:72: - - 938 | occ_shift = occ_shift+1 - | ^ -Warning: 'occ_shift' may be used uninitialized [-Wmaybe-uninitialized] -cpsp.F:643:23: - - 643 | integer occ_tag,occ_shift,occ1_shift - | ^~~~~~~~~ -note: 'occ_shift' was declared here -cpsp.F:1104:72: - - 1104 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp.F:1009:22: - - 1009 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[0]' was declared here -cpsp.F:1105:72: - - 1105 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp.F:1009:22: - - 1009 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[1]' was declared here -cpsp.F:1106:72: - - 1106 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp.F:1009:22: - - 1009 | integer nfft3d,G(3),npack1,npack - | ^~~~ -note: 'g[2]' was declared here -cpsp.F:1304:72: - - 1304 | if (occ_tag.gt.0) occ_shift = occ1_shift - | ^ -Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] -cpsp.F:1013:33: - - 1013 | integer occ_tag,occ_shift,occ1_shift - | ^~~~~~~~~~ -note: 'occ1_shift' was declared here -cpsp.F:1308:72: - - 1308 | occ_shift = occ_shift+1 - | ^ -Warning: 'occ_shift' may be used uninitialized [-Wmaybe-uninitialized] -cpsp.F:1013:23: - - 1013 | integer occ_tag,occ_shift,occ1_shift - | ^~~~~~~~~ -note: 'occ_shift' was declared here -cpsp.F:1609:24: - - 1609 | integer occ1_tag,occ1_shift,occ_shift - | ^~~~~~~~~~ -Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/cpsp' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/cpsp' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a cpsp.o cpsp_relativistic.o cpsp_projector.o cpsp_stress.o c_semicore.o c_semicore_force.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/cpsp' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/cpsp' -Making all in ke -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/ke' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/ke' -Compiling cke.F... -cke.F:236:23: - - 161 | > dbl_mb(shift1),dbl_mb(shift2)) - | 2 -...... - 236 | > orb1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cke.F:237:23: - - 161 | > dbl_mb(shift1),dbl_mb(shift2)) - | 2 -...... - 237 | > orb2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cke.F:559:72: - - 559 | if (.not. value) call errquit('out of stack memory',0) - | 1 -Warning: Missing actual argument for argument '_formal_11' at (1) -cke.F:566:30: - - 460 | call Cram_cc_dot(nbq,dbl_mb(psi_shift), - | 2 -...... - 566 | call Cram_cc_dot(nbq,psi(1,n),psi(1,n),x) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cke.F:594:72: - - 594 | if (.not. value) call errquit('error popping stack memory',0) - | 1 -Warning: Missing actual argument for argument '_formal_11' at (1) -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/ke' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/ke' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a cke.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/ke' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/ke' -Making all in coulomb -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/coulomb' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/coulomb' -Compiling c_coulomb.F... -Compiling c_coulomb_screened.F... -c_coulomb_screened.F:190:32: - - 165 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 -...... - 190 | call ycopy(nfft3d,0.0d0,0,dbl_mb(glr(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_coulomb_screened.F:577:24: - - 165 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 -...... - 577 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_coulomb_screened.F:609:27: - - 259 | call C3dB_rc_fft3f(1,dcpl_mb(gk(1))) - | 2 -...... - 609 | call C3dB_rc_fft3f(1,dbl_mb(gr(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/coulomb' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/coulomb' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a c_coulomb.o c_coulomb_screened.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/coulomb' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/coulomb' -Making all in electron -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/electron' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/electron' -Compiling c_electron.F... -Compiling cpsi_H.F... -cpsi_H.F:173:31: - - 173 | > dbl_mb(Hpsi_shift)) - | 1 -...... - 454 | > Horb_k) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi_H.F:326:29: - - 148 | > call C3dB_bb_Sum2(1,dbl_mb(Hpsir_shift),dcpl_mb(vpsi(1))) - | 2 -...... - 326 | > call C3dB_bb_Sum2(1,dcpl_mb(Horb_r(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsi_H.F:553:31: - - 437 | > orb_r, - | 2 -...... - 553 | > dbl_mb(psi_shift), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_electron.F:1893:25: - - 1765 | call Cram_c_Copy(nb,dbl_mb(shiftk),dbl_mb(shiftr)) - | 2 -...... - 1893 | call Cram_c_Copy(0,dcpl_mb(tmp1(1)),dng) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_electron.F:1893:42: - - 1765 | call Cram_c_Copy(nb,dbl_mb(shiftk),dbl_mb(shiftr)) - | 2 -...... - 1893 | call Cram_c_Copy(0,dcpl_mb(tmp1(1)),dng) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_electron.F:1902:35: - - 1874 | call C3dB_r_SMul1(1,scal2,dn) - | 2 -...... - 1902 | call C3dB_r_SMul1(1,0.5d0,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_electron.F:320:28: - - 320 | call Cram_c_unpack(nb,dcpl_mb(tmp_r(1))) - | 1 -...... - 1767 | call Cram_c_unpack(nb, dbl_mb(shiftr)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_electron.F:321:31: - - 321 | call C3dB_cr_pfft3b(1,nb,dcpl_mb(tmp_r(1))) - | 1 -...... - 1769 | call C3dB_cr_pfft3b(1,nb,dbl_mb(shiftr)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_electron.F:328:20: - - 328 | > orb, - | 1 -...... - 1538 | > dbl_mb(psik_shift), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_electron.F:329:20: - - 329 | > dcpl_mb(tmp_r(1)), - | 1 -...... - 1539 | > dbl_mb(psir_shift), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_electron.F:330:20: - - 330 | > Horb) - | 1 -...... - 1540 | > dbl_mb(hpsi_shift)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_electron.F:331:36: - - 331 | call Cram_c_SMul1(nb,(-1.0d0),Horb) - | 1 -...... - 1545 | call Cram_c_SMul1(nb,(-1.0d0),dbl_mb(hpsi_shift)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_electron.F:377:72: - - 377 | > dte) - | 1 -Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) -c_electron.F:377:72: - - 377 | > dte) - | 1 -Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) -c_electron.F:377:72: - - 377 | > dte) - | 1 -Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) -c_electron.F:1352:72: - - 1352 | call print_hml_tmp(ne(1),dbl_mb(hml_shift)) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed REAL(8) to COMPLEX(8) -c_electron.F:2111:26: - - 1829 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) - | 2 -...... - 2111 | call ycopy(4*nfft3d,dcpl_mb(vall(1)),1,vall_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_electron.F:2111:45: - - 1829 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) - | 2 -...... - 2111 | call ycopy(4*nfft3d,dcpl_mb(vall(1)),1,vall_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/electron' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/electron' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a c_electron.o cpsi_H.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/electron' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/electron' -Making all in psi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/psi' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/psi' -Compiling cpsi.F... -Compiling c_geodesic.F... -Compiling c_geodesic2.F... -Compiling cpsi_lmbda.F... -Compiling cpsi_lmbda2.F... -Compiling cpsi_KS.F... -Compiling BGrsm.F... -Compiling cpsi_spin2.F... -Compiling c_check.F... -Compiling cpsi_read.F... -Compiling cpsi_write.F... -Compiling crho_read.F... -cpsi_lmbda2.F:79:72: - - 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) - | 1 -Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -cpsi_lmbda2.F:85:72: - - 85 | > failed) - | 1 -Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -crho_read.F:87:25: - - 86 | call iread(5,version,1) - | 2 - 87 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_read.F:110:56: - - 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 138 | call ycopy(nsize,A,1,C,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling crho_write.F... -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:117:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 117 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:310:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 310 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:319:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 319 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:449:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 449 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:458:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 458 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:462:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 462 | call iwrite(37,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:465:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 465 | call iwrite(37,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:589:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 589 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:598:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 598 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:102:22: - - 101 | call iread(5,version,1) - | 2 - 102 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:105:22: - - 101 | call iread(5,version,1) - | 2 -...... - 105 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:115:56: - - 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 114 | msglen = 3 - 115 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:121:56: - - 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 121 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:272:48: - - 209 | call cpsi_data_add(psi2_tag,nbq,q,dcpl_mb(tmp2(1))) - | 2 -...... - 272 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi_read.F:403:22: - - 101 | call iread(5,version,1) - | 2 -...... - 403 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:406:22: - - 101 | call iread(5,version,1) - | 2 -...... - 406 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:415:56: - - 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 415 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:421:56: - - 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 421 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:649:22: - - 101 | call iread(5,version,1) - | 2 -...... - 649 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:652:22: - - 101 | call iread(5,version,1) - | 2 -...... - 652 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:662:49: - - 660 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 661 | msglen = 3 - 662 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_read.F:668:49: - - 660 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cpsi_new.F... -Compiling v_cpsi_new.F... -c_geodesic.F:928:25: - - 402 | > dbl_mb(ynewshift)) - | 2 -...... - 928 | > Ynew(1+(nb-1)*nbshift)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1018:25: - - 805 | > dbl_mb(tGshift),npack1, - | 2 -...... - 1018 | > tG(1+(nb-1)*nbshift),npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1507:30: - - 392 | > dbl_mb(vtshift), - | 2 -...... - 1507 | > dcpl_mb(Bdag), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1523:30: - - 1421 | > dbl_mb(cpsi_data_get_allptr(Vt_tag)), - | 2 -...... - 1523 | > dcpl_mb(tmp2(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1668:72: - - 1668 | denergy = denergy + denergyB - | ^ -Warning: 'denergy' is used uninitialized [-Wuninitialized] -c_geodesic.F:1594:15: - - 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag - | ^~~~~~~ -note: 'denergy' was declared here -Compiling v_cpsi_read.F... -v_cpsi_read.F:90:22: - - 89 | call iread(5,version,1) - | 2 - 90 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:93:22: - - 89 | call iread(5,version,1) - | 2 -...... - 93 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:103:49: - - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 102 | msglen = 3 - 103 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:109:49: - - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 109 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:203:50: - - 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) - | 2 -...... - 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling v_cpsi_write.F... -Compiling c_rho_symmetrizer.F... -Compiling cpsi_printeigall.F... -v_cpsi_write.F:92:23: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_write.F:101:23: - - 91 | call iwrite(6,version,1) - | 2 -...... - 101 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_KS.F:3326:33: - - 3324 | > dcpl_mb(r1(1))) - | 2 - 3325 | call Cram_c_Copy(nb,dbl_mb(psi1_shift+(j-1)*nshift), - 3326 | > dbl_mb(psi1_shift+(i-1)*nshift)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi_KS.F:3327:33: - - 3323 | call Cram_c_Copy(nb,dbl_mb(psi1_shift+(i-1)*nshift), - | 2 -...... - 3327 | call Cram_c_Copy(nb,dcpl_mb(r1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsi_KS.F:3049:29: - - 2743 | call Cram_cc_dot(nb,dcpl_mb(g(1)),dcpl_mb(g(1)),sum) - | 2 -...... - 3049 | call Cram_cc_dot(nb,dbl_mb(psi_ptr), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi_KS.F:3084:31: - - 3066 | call Cram_cc_daxpy(nb,e0,dbl_mb(psi_ptr),dcpl_mb(r1(1))) - | 2 -...... - 3084 | > dcpl_mb(t0(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsi_KS.F:3241:25: - - 3066 | call Cram_cc_daxpy(nb,e0,dbl_mb(psi_ptr),dcpl_mb(r1(1))) - | 2 -...... - 3241 | > dbl_mb(psi_ptr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi_KS.F:1728:72: - - 1728 | > dbl_mb(psi_ptr)) - | 1 -Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) -cpsi_KS.F:1733:20: - - 1733 | > dbl_mb(psi_ptr), - | 1 -...... - 2743 | call Cram_cc_dot(nb,dcpl_mb(g(1)),dcpl_mb(g(1)),sum) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi_KS.F:1748:36: - - 1748 | call Cram_c_SMul1(nb,sum,dbl_mb(psi_ptr)) - | 1 -...... - 2745 | call Cram_c_SMul1(nb,sum,dcpl_mb(g(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi_KS.F:1622:72: - - 1622 | > dbl_mb(psi1_shift+(i-1)*nshift)) - | 1 -Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) -cpsi_KS.F:1202:24: - - 1202 | > tau_t) - | 1 -...... - 3238 | > dbl_mb(psi_ptr)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsi_KS.F:542:72: - - 542 | > call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) - | 1 -Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) -cpsi_KS.F:618:72: - - 618 | > call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) - | 1 -Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) -cpsi_KS.F:707:72: - - 707 | call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) - | 1 -Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) -cpsi_KS.F:2679:72: - - 2679 | call cpsi_project_out_virtual1(nb,ii,dbl_mb(epsi_ptr)) - | 1 -Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) -cpsi_KS.F:2700:72: - - 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) - | 1 -Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) -cpsi.F:1431:72: - - 1431 | call c_electron_run00(nb,psi2_tag) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -cpsi.F:4070:33: - - 203 | > dbl_mb(rho1(1)),1) - | 2 -...... - 4070 | call ycopy(2*isize,0.0d0,0,H,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsi.F:4247:45: - - 4155 | call K1dB_Vector_SumAll(2*isize,H) - | 2 -...... - 4247 | call K1dB_Vector_SumAll(ne(1)+ne(2),dbl_mb(tmp(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi.F:4325:50: - - 3204 | > mt_log,1,psi_nogrid)) - | 2 -...... - 4325 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/psi' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/psi' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a cpsi.o c_geodesic.o c_geodesic2.o cpsi_lmbda.o cpsi_lmbda2.o cpsi_KS.o BGrsm.o cpsi_spin2.o c_check.o cpsi_read.o cpsi_write.o crho_read.o crho_write.o cpsi_new.o v_cpsi_new.o v_cpsi_read.o v_cpsi_write.o c_rho_symmetrizer.o cpsi_printeigall.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/psi' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/psi' -Making all in hfx -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/hfx' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/hfx' -Compiling band_hfx.F... -band_hfx.F:53:37: - - 41 | if (.not.btdb_get(rtdb,'band:HFX',mt_log,1,hfx_on)) - | 2 -...... - 53 | > mt_dbl,1,rcut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -band_hfx.F:357:72: - - 357 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) - | 1 -Warning: Type mismatch in argument 'psi_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:357:72: - - 357 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) - | 1 -Warning: Type mismatch in argument 'hpsi_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:373:72: - - 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:373:72: - - 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:373:72: - - 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:373:72: - - 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'hpsi2_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:424:72: - - 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:424:72: - - 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:424:72: - - 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:424:72: - - 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'hpsi2_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:469:72: - - 469 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) - | 1 -Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:469:72: - - 469 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) - | 1 -Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:469:72: - - 469 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) - | 1 -Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:498:72: - - 498 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) - | 1 -Warning: Type mismatch in argument 'psi_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:498:72: - - 498 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) - | 1 -Warning: Type mismatch in argument 'hpsi_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:515:72: - - 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:515:72: - - 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:515:72: - - 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:515:72: - - 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) - | 1 -Warning: Type mismatch in argument 'hpsi2_r' at (1); passed REAL(8) to COMPLEX(8) -band_hfx.F:588:37: - - 309 | call ycopy(4*nbrillq_max,0.0d0,0,dbl_mb(kw_rep1(1)),1) - | 2 -...... - 588 | call ycopy(2*nfft3d,0.0d0,0,Horb_r,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -band_hfx.F:599:72: - - 599 | > orb_r,Horb_r) - | 1 -Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/hfx' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/hfx' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a band_hfx.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/hfx' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/hfx' -Making all in Grsm_list -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/Grsm_list' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/Grsm_list' -Compiling band_lmbfgs.F... -Compiling band_Grsm_list.F... -band_lmbfgs.F:86:32: - - 30 | call yscal(ngras,(-1.0d0),g,1) - | 2 -...... - 86 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_lmbfgs.F:88:40: - - 31 | call band_Grsm_list_store(2*m-1,g) - | 2 -...... - 88 | call band_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_lmbfgs.F:100:25: - - 95 | > dbl_mb(ss(1)),npack1, - | 2 -...... - 100 | > s,npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -band_lmbfgs.F:103:35: - - 85 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 103 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_lmbfgs.F:103:51: - - 85 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 103 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/Grsm_list' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/Grsm_list' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a band_Grsm_list.o band_lmbfgs.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/Grsm_list' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/Grsm_list' -Making all in borbs -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/borbs' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/borbs' -Compiling borbs.F... -Compiling borb_projector.F... -borbs.F:447:22: - - 446 | call iread(5,version,1) - | 2 - 447 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -borbs.F:452:22: - - 448 | call dread(5,unita,9) - | 2 -...... - 452 | call dread(5,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -borbs.F:453:22: - - 448 | call dread(5,unita,9) - | 2 -...... - 453 | call dread(5,lmbda,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -borbs.F:494:49: - - 483 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 494 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -borbs.F:501:49: - - 483 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 501 | call Parallel_Brdcst_ivalues(MASTER,msglen,iatom) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -borbs.F:509:48: - - 496 | call Parallel_Brdcst_values(MASTER,msglen,unita) - | 2 -...... - 509 | call Parallel_Brdcst_values(MASTER,msglen,rcut) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -borbs.F:510:48: - - 496 | call Parallel_Brdcst_values(MASTER,msglen,unita) - | 2 -...... - 510 | call Parallel_Brdcst_values(MASTER,msglen,lmbda) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -borbs.F:612:72: - - 612 | > ierr) - | 1 -Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/borbs' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/borbs' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a borbs.o borb_projector.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/borbs' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/borbs' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib' -Making all in dplot -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/dplot' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/dplot' -Compiling band_dplot.F... -Compiling band_dplot_iteration.F... -Compiling band_dplot_input.F... -band_dplot_input.F:304:42: - - 82 | value = rtdb_put(rtdb,'band_dplot:count',mt_int,1,count) - | 2 -...... - 304 | > mt_dbl,3,o) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -band_dplot.F:661:49: - - 626 | call K1dB_Vector_SumAll(nfft3d,dbl_mb(rho(1))) - | 2 -...... - 661 | call K1dB_Vector_SumAll(2*nfft3d,dcpl_mb(orb(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -band_dplot.F:1018:30: - - 433 | if (btdb_get(rtdb,'band_dplot:3d_grid:nx',mt_int,1,i)) - | 2 -...... - 1018 | > mt_dbl,1,position_tolerance)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -band_dplot.F:895:30: - - 895 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) - | 1 -...... - 1765 | call ycopy(2*nfft3d,orb,1,dcpl_mb(tmp2(1)),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_dplot.F:895:38: - - 895 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) - | 1 -...... - 1765 | call ycopy(2*nfft3d,orb,1,dcpl_mb(tmp2(1)),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_dplot.F:928:36: - - 928 | call yscal(ispin*nfft3d,scal2,dn,1) - | 1 -...... - 1766 | call yscal(2*nfft3d,scal1,dcpl_mb(tmp2(1)),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/dplot' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/dplot' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a band_dplot_input.o band_dplot.o band_dplot_iteration.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/dplot' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/dplot' -Making all in analysis -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' -Making all in APC -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' -Compiling band_analysis.F... -Compiling orb_pop_borb.F... -band_analysis.F:161:40: - - 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then - | 2 -...... - 161 | > dbl_mb(b0(1)+(k-1)*6))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -band_analysis.F:312:44: - - 310 | call ycopy(nemax,0.0d0,0,dbl_mb(eig(1)),1) - | 2 - 311 | call ycopy(nemax,0.0d0,0,dbl_mb(sum(1)),1) - 312 | call ycopy(2*36*nion*nemax,0.0d0,0,dcpl_mb(a(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -band_analysis.F:333:49: - - 331 | call K1dB_Vector_SumAll(nemax,dbl_mb(eig(1))) - | 2 - 332 | call K1dB_Vector_SumAll(nemax,dbl_mb(sum(1))) - 333 | call K1dB_Vector_SumAll(2*36*nion*nemax,dcpl_mb(a(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -band_analysis.F:341:63: - - 341 | WRITE(luout,1510) N,SPN(SPIN),dbl_mb(sum_shift+N-1), - | ^ -Warning: 'sum_shift' may be used uninitialized [-Wmaybe-uninitialized] -band_analysis.F:52:23: - - 52 | integer A_shift,sum_shift,psi_shift,eig_shift - | ^~~~~~~~~ -note: 'sum_shift' was declared here -Compiling band_APC.F... -Compiling band_atom_Efield.F... -band_APC.F:55:52: - - 51 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) - | 2 -...... - 55 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a band_analysis.o orb_pop_borb.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a band_input.o task_band.o band_energy.o band_noit_energy.o band_gradient.o band_stress.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libband.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band' -Making all in ofpw -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw' -Making all in minimizer -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/minimizer' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/minimizer' -Compiling ofpw_energy.F... -Compiling task_ofpw.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw' -Compiling ofpw_minimizer.F... -Compiling ofpw_cgsd_energy.F... -Compiling ofpw_cgminimize.F... -ofpw_minimizer.F:503:25: - - 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) - | 2 -...... - 503 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ofpw_minimizer.F:514:25: - - 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) - | 2 -...... - 514 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -ofpw_minimizer.F:517:25: - - 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) - | 2 -...... - 517 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ofpw_cgsd_energy.F:156:34: - - 156 | if ((deltae.lt.tole).and. - | ^ -Warning: 'deltac' may be used uninitialized [-Wmaybe-uninitialized] -ofpw_cgsd_energy.F:29:32: - - 29 | real*8 tole,tolc,deltae,deltac,deltae_old - | ^~~~~~ -note: 'deltac' declared here -ofpw_minimizer.F:508:72: - - 508 | > 3*nion,dbl_mb(fion(1))) - | ^ -Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] -ofpw_minimizer.F:63:22: - - 63 | integer i,k,ia,nion,minimizer,mapping,mapping1d - | ^~~~ -note: 'nion' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/minimizer' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/minimizer' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a ofpw_minimizer.o ofpw_cgsd_energy.o ofpw_cgminimize.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/minimizer' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/minimizer' -Making all in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/cpsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/cpsd' -Compiling ofpwsd.F... -Compiling inner_loop_ofpw.F... -Compiling chi_lmbda.f... -inner_loop_ofpw.F:160:32: - - 141 | call ycopy(2*npack0,0.0d0,0,dcpl_mb(vl(1)),1) - | 2 -...... - 160 | call ycopy(n2ft3d,0.0d0,0,dbl_mb(v_wgc(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -inner_loop_ofpw.F:196:34: - - 141 | call ycopy(2*npack0,0.0d0,0,dcpl_mb(vl(1)),1) - | 2 -...... - 196 | call ycopy(2*npack1*ispin,psi2,1,psi1,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop_ofpw.F:238:44: - - 211 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) - | 2 -...... - 238 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop_ofpw.F:249:36: - - 234 | call D3dB_r_SMul(1,scal1,dbl_mb(rho(1)),dcpl_mb(tmp1(1))) - | 2 -...... - 249 | call D3dB_r_SMul(1,0.5d0,dcpl_mb(tmp1(1)),dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop_ofpw.F:255:27: - - 233 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 -...... - 255 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/cpsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/cpsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a ofpwsd.o inner_loop_ofpw.o chi_lmbda.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/cpsd' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/cpsd' -Making all in lib -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib' -Making all in chi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/chi' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/chi' -Compiling chi_write.F... -Compiling chi_read.F... -Compiling chi_new.F... -Compiling chi_expander.F... -chi_write.F:86:23: - - 85 | call iwrite(6,version,1) - | 2 - 86 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_write.F:89:23: - - 85 | call iwrite(6,version,1) - | 2 -...... - 89 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_expander.F:60:19: - - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_expander.F:63:19: - - 59 | call iread(5,version,1) - | 2 -...... - 63 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_expander.F:72:20: - - 71 | call iwrite(6,version,1) - | 2 - 72 | call iwrite(6,dngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_expander.F:75:20: - - 71 | call iwrite(6,version,1) - | 2 -...... - 75 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_expander.F:100:23: - - 61 | call dread(5,unita,9) - | 2 -...... - 100 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -chi_expander.F:106:24: - - 73 | call dwrite(6,unita,9) - | 2 -...... - 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/chi' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/chi' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a chi_read.o chi_write.o chi_new.o chi_expander.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/chi' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/chi' -Making all in electron -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/electron' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/electron' -Compiling chi_H.F... -Compiling chi_Hv4.F... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/electron' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/electron' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a chi_H.o chi_Hv4.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/electron' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/electron' -Making all in ke -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/ke' -Compiling v_thomasfermi.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/ke' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a v_thomasfermi.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/ke' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/ke' -Making all in WGC -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/WGC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/WGC' -Compiling wgc.F... -wgc.F:345:51: - - 230 | call D3dB_rr_Sum(1,dn,dn(1+n2ft3d*(ispin-1)),dbl_mb(rho1(1))) - | 2 -...... - 345 | call D3dB_rr_Sum(1,dn,dn(1+n2ft3d*(ispin-1)),dcpl_mb(rho1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wgc.F:346:33: - - 231 | call D3dB_r_notZero_Ends(1,dbl_mb(rho1(1))) - | 2 -...... - 346 | call D3dB_r_notZero_Ends(1,dcpl_mb(rho1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wgc.F:347:37: - - 232 | call D3dB_r_Power1(1,wgc_tune1,dbl_mb(rho1(1))) - | 2 -...... - 347 | call D3dB_r_Power1(1,wgc_tune1,dcpl_mb(rho1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wgc.F:348:30: - - 233 | call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1))) - | 2 -...... - 348 | call D3dB_r_Zero_Ends(1,dcpl_mb(rho1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wgc.F:350:30: - - 235 | call D3dB_rc_pfft3f(1,0,dbl_mb(rho1(1))) - | 2 -...... - 350 | call D3dB_rc_pfft3f(1,0,dcpl_mb(rho1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wgc.F:351:25: - - 236 | call Pack_c_pack(0,dbl_mb(rho1(1))) - | 2 -...... - 351 | call Pack_c_pack(0,dcpl_mb(rho1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/WGC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/WGC' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a wgc.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/WGC' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/WGC' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a ofpw_energy.o task_ofpw.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libofpw.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw' -USE_OPENMP undefined -USE_OPENMP undefined -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpw.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpw.a nwpw_input.o nwpw_default.o nwpw_vectors_input.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpw.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpw.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpw.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw' -Making libraries in fft -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft' -Making all in pfft1.0 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0' -Making all in fftpack -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/fftpack' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/fftpack' -Compiling dcfftb.F... -Compiling scfftb.F... -Compiling dcfftf.F... -Compiling scfftf.F... -Compiling dcffti.F... -Compiling scffti.F... -Compiling dcftb1.F... -Compiling dcftf1.F... -Compiling scftb1.F... -Compiling dcfti1.F... -Compiling scftf1.F... -Compiling scfti1.F... -Compiling dpssb.F... -Compiling spssb.F... -Compiling spssb2.F... -Compiling dpssb3.F... -Compiling dpssb2.F... -Compiling spssb3.F... -dpssb3.F:46:41: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:47:43: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:48:41: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:49:43: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb2.F:25:41: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb2.F:26:43: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -scfti1.F:12:7: - - 12 | 102 ntry = ntryh(j) - | ^~~~ -note: 'ntry' was declared here -dcfti1.F:19:72: - - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:19: - - 18 | if (j.le.4) ntry = ntryh(j) - | ^~~~ -note: 'ntry' was declared here -Compiling dpssb4.F... -Compiling dpssb5.F... -Compiling spssb5.F... -Compiling spssb4.F... -dpssb4.F:51:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:52:41: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:53:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:54:41: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:55:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:56:41: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf.F... -Compiling spssf.F... -dpssb5.F:81:43: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:82:41: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:83:43: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:84:41: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:85:43: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:86:41: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:87:43: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:88:41: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf2.F... -Compiling spssf2.F... -dpssf2.F:25:41: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf2.F:26:43: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf3.F... -dpssf3.F:44:41: - - 31 | do 103 i=2,ido,2 - | 2 -...... - 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:45:43: - - 31 | do 103 i=2,ido,2 - | 2 -...... - 45 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:46:41: - - 31 | do 103 i=2,ido,2 - | 2 -...... - 46 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:47:43: - - 31 | do 103 i=2,ido,2 - | 2 -...... - 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf3.F... -Compiling dpssf4.F... -dpssf4.F:51:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:52:41: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:53:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:54:41: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:55:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:56:41: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf4.F... -Compiling dpssf5.F... -dpssf5.F:76:43: - - 49 | do 103 i=2,ido,2 - | 2 -...... - 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:77:41: - - 49 | do 103 i=2,ido,2 - | 2 -...... - 77 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:78:43: - - 49 | do 103 i=2,ido,2 - | 2 -...... - 78 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:79:41: - - 49 | do 103 i=2,ido,2 - | 2 -...... - 79 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:80:43: - - 49 | do 103 i=2,ido,2 - | 2 -...... - 80 | ch(i-1,k,4) = wa3(i-1)*dr4+wa3(i)*di4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:81:41: - - 49 | do 103 i=2,ido,2 - | 2 -...... - 81 | ch(i,k,4) = wa3(i-1)*di4-wa3(i)*dr4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:82:43: - - 49 | do 103 i=2,ido,2 - | 2 -...... - 82 | ch(i-1,k,5) = wa4(i-1)*dr5+wa4(i)*di5 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:83:41: - - 49 | do 103 i=2,ido,2 - | 2 -...... - 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf5.F... -Compiling drfftb.F... -Compiling srfftb.F... -Compiling drfftf.F... -Compiling srfftf.F... -Compiling drffti.F... -Compiling srffti.F... -Compiling drftb1.F... -Compiling srftb1.F... -Compiling drftf1.F... -Compiling srftf1.F... -Compiling drfti1.F... -Compiling srfti1.F... -Compiling dradb2.F... -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sradb2.F... -srfti1.F:14:7: - - 14 | 102 ntry = ntryh(j) - | ^~~~ -note: 'ntry' was declared here -Compiling dradb3.F... -Compiling sradb3.F... -Compiling dradb4.F... -Compiling sradb4.F... -dradb2.F:33:44: - - 28 | do i = 1, (ido - 1)/2 - | 2 -...... - 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb2.F:34:46: - - 28 | do i = 1, (ido - 1)/2 - | 2 -...... - 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:46:44: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:47:46: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 47 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:48:44: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 48 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:49:46: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:54:44: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:55:46: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 55 | ch(1+i*2,k,2) = wa1(i*2-1)*ci2 + wa1(i*2)*cr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:56:44: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 56 | ch(i*2,k,3) = wa2(i*2-1)*cr3 - wa2(i*2)*ci3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:57:46: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 57 | ch(1+i*2,k,3) = wa2(i*2-1)*ci3 + wa2(i*2)*cr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:58:44: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 58 | ch(i*2,k,4) = wa3(i*2-1)*cr4 - wa3(i*2)*ci4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:59:46: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb5.F... -Compiling sradb5.F... -Compiling dradbg.F... -Compiling sradbg.F... -dradb5.F:71:44: - - 44 | do i = 1, ((ido - 1)/2) - | 2 -...... - 71 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:72:46: - - 44 | do i = 1, ((ido - 1)/2) - | 2 -...... - 72 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:73:44: - - 44 | do i = 1, ((ido - 1)/2) - | 2 -...... - 73 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:74:46: - - 44 | do i = 1, ((ido - 1)/2) - | 2 -...... - 74 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:75:44: - - 44 | do i = 1, ((ido - 1)/2) - | 2 -...... - 75 | ch(i*2,k,4) = wa3(i*2-1)*dr4 - wa3(i*2)*di4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:76:46: - - 44 | do i = 1, ((ido - 1)/2) - | 2 -...... - 76 | ch(1+i*2,k,4) = wa3(i*2-1)*di4 + wa3(i*2)*dr4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:77:44: - - 44 | do i = 1, ((ido - 1)/2) - | 2 -...... - 77 | ch(i*2,k,5) = wa4(i*2-1)*dr5 - wa4(i*2)*di5 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:78:46: - - 44 | do i = 1, ((ido - 1)/2) - | 2 -...... - 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf2.F... -dradf2.F:29:44: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf2.F:30:46: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf2.F... -Compiling dradf3.F... -Compiling sradf3.F... -Compiling dradf4.F... -dradf3.F:32:44: - - 31 | do i = 1, ((ido - 1)/2) - | 2 - 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:33:46: - - 31 | do i = 1, ((ido - 1)/2) - | 2 - 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 33 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:34:44: - - 31 | do i = 1, ((ido - 1)/2) - | 2 -...... - 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:35:46: - - 31 | do i = 1, ((ido - 1)/2) - | 2 -...... - 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf4.F... -dradf4.F:36:44: - - 35 | do i = 1, ((ido - 1)/2) - | 2 - 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:37:46: - - 35 | do i = 1, ((ido - 1)/2) - | 2 - 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 37 | ci2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:38:44: - - 35 | do i = 1, ((ido - 1)/2) - | 2 -...... - 38 | cr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:39:46: - - 35 | do i = 1, ((ido - 1)/2) - | 2 -...... - 39 | ci3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:40:44: - - 35 | do i = 1, ((ido - 1)/2) - | 2 -...... - 40 | cr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:41:46: - - 35 | do i = 1, ((ido - 1)/2) - | 2 -...... - 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf5.F... -dradf5.F:41:44: - - 40 | do i = 1, ((ido - 1)/2) - | 2 - 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:42:46: - - 40 | do i = 1, ((ido - 1)/2) - | 2 - 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 42 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:43:44: - - 40 | do i = 1, ((ido - 1)/2) - | 2 -...... - 43 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:44:46: - - 40 | do i = 1, ((ido - 1)/2) - | 2 -...... - 44 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:45:44: - - 40 | do i = 1, ((ido - 1)/2) - | 2 -...... - 45 | dr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:46:46: - - 40 | do i = 1, ((ido - 1)/2) - | 2 -...... - 46 | di4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:47:44: - - 40 | do i = 1, ((ido - 1)/2) - | 2 -...... - 47 | dr5 = wa4(i*2-1)*cc(i*2,k,5) + wa4(i*2)*cc(1+i*2,k,5) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:48:46: - - 40 | do i = 1, ((ido - 1)/2) - | 2 -...... - 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf5.F... -Compiling dradfg.F... -Compiling sradfg.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/fftpack' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/fftpack' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.a dcfftb.o scfftb.o dcfftf.o scfftf.o dcffti.o scffti.o dcftb1.o scftb1.o dcftf1.o scftf1.o dcfti1.o scfti1.o dpssb.o spssb.o dpssb2.o spssb2.o dpssb3.o spssb3.o dpssb4.o spssb4.o dpssb5.o spssb5.o dpssf.o spssf.o dpssf2.o spssf2.o dpssf3.o spssf3.o dpssf4.o spssf4.o dpssf5.o spssf5.o drfftb.o srfftb.o drfftf.o srfftf.o drffti.o srffti.o drftb1.o srftb1.o drftf1.o srftf1.o drfti1.o srfti1.o dradb2.o sradb2.o dradb3.o sradb3.o dradb4.o sradb4.o dradb5.o sradb5.o dradbg.o sradbg.o dradf2.o sradf2.o dradf3.o sradf3.o dradf4.o sradf4.o dradf5.o sradf5.o dradfg.o sradfg.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/fftpack' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/fftpack' -Making all in pfft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/pfft' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/pfft' -Compiling blktrn.F... -Compiling drain.F... -Compiling fillup.F... -Compiling mapfil.F... -Compiling mapchk.F... -Compiling prlst2.F... -Compiling xstop.F... -Compiling pairup.F... -Compiling gexit.F... -Compiling igdiff.F... -Compiling lstcnt.F... -Compiling lstind.F... -Compiling pfft.F... -Compiling pfft3d.F... -Compiling prfft3.F... -Compiling prfft.F... -Compiling prffti.F... -Compiling chk3d.F... -Compiling mfftc1.F... -Compiling mfftr1.F... -Compiling mcfftr.F... -Compiling mrfftr.F... -Compiling pfft1i.F... -Compiling pfft1.F... -Compiling wrkspc2.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/pfft' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/pfft' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.a blktrn.o drain.o fillup.o mapfil.o mapchk.o prlst2.o xstop.o pairup.o gexit.o igdiff.o lstcnt.o lstind.o pfft.o pfft3d.o prfft3.o prfft.o prffti.o chk3d.o mfftc1.o mfftr1.o mcfftr.o mrfftr.o pfft1i.o pfft1.o wrkspc2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/pfft' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/pfft' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0' -Making all in pfftwrap -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfftwrap' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfftwrap' -Compiling nwfft3d.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfftwrap' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfftwrap' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.a nwfft3d.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libpfft.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfftwrap' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfftwrap' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft' -Making libraries in python -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/python' -Compiling python_input.F... -Compiling task_python.c... -Compiling nwchem_wrap.c... -Compiling nw_inp_from_string.c... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/python' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpython.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpython.a python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpython.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpython.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwpython.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/python' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/python' -Making libraries in analyz -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/analyz' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/analyz' -Compiling ana_angle.F... -Compiling ana_atrad.F... -Compiling ana_chgdst.F... -Compiling ana_bond.F... -Compiling ana_data.F... -Compiling ana_diel.F... -Compiling ana_define.F... -Compiling ana_esppt.F... -Compiling ana_finish.F... -Compiling ana_groups.F... -Compiling ana_index.F... -Compiling ana_hbond.F... -Compiling ana_init.F... -Compiling ana_inirms.F... -Compiling ana_initx.F... -Compiling ana_input.F... -Compiling ana_pltgrd.F... -Compiling ana_rama.F... -Compiling ana_rdhdr.F... -ana_define.F:90:29: - - 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 90 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ana_define.F:160:29: - - 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ana_rdf.F... -Compiling ana_rdfram.F... -ana_pltgrd.F:159:29: - - 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 - 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) - 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling ana_rdref.F... -Compiling ana_rdtop.F... -ana_rdfram.F:194:29: - - 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ana_report.F... -Compiling ana_rmsdev.F... -ana_rdtop.F:165:29: - - 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 164 | if(ltop) then - 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling ana_rtdbin.F... -ana_report.F:135:58: - - 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) - | ^ -Warning: 'timf' may be used uninitialized [-Wmaybe-uninitialized] -ana_report.F:71:37: - - 71 | real*8 ctime,ptime,dtime,timi,timf - | ^~~~ -note: 'timf' was declared here -Compiling ana_select.F... -Compiling ana_sizref.F... -Compiling ana_tag.F... -Compiling ana_task.F... -Compiling ana_torsion.F... -ana_tag.F:124:29: - - 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) - | 2 - 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_wtfram.F... -Compiling ana_wthdr.F... -Compiling ana_wrtpdb.F... -Compiling ana_wrtxyz.F... -Compiling ana_xaver.F... -ana_task.F:1004:72: - - 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -ana_task.F:1234:72: - - 1234 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -ana_task.F:1303:72: - - 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -Compiling ana_covar.F... -Compiling analyz.F... -ana_groups.F:431:72: - - 431 | xa(1)=xa(1)+x(ia,1) - | ^ -Warning: 'xa[0]' may be used uninitialized [-Wmaybe-uninitialized] -ana_groups.F:424:14: - - 424 | real*8 xa(3),xb(3),xc(3) - | ^~~~~ -note: 'xa[0]' was declared here -ana_groups.F:433:72: - - 433 | xa(3)=xa(3)+x(ia,3) - | ^ -Warning: 'xa[2]' may be used uninitialized [-Wmaybe-uninitialized] -ana_groups.F:424:14: - - 424 | real*8 xa(3),xb(3),xc(3) - | ^~~~~ -note: 'xa[2]' was declared here -ana_groups.F:432:72: - - 432 | xa(2)=xa(2)+x(ia,2) - | ^ -Warning: 'xa[1]' may be used uninitialized [-Wmaybe-uninitialized] -ana_groups.F:424:14: - - 424 | real*8 xa(3),xb(3),xc(3) - | ^~~~~ -note: 'xa[1]' was declared here -ana_groups.F:444:72: - - 444 | xb(3)=xb(3)+x(ia,3) - | ^ -Warning: 'xb[2]' may be used uninitialized [-Wmaybe-uninitialized] -ana_groups.F:424:20: - - 424 | real*8 xa(3),xb(3),xc(3) - | ^~~~~ -note: 'xb[2]' was declared here -ana_groups.F:443:72: - - 443 | xb(2)=xb(2)+x(ia,2) - | ^ -Warning: 'xb[1]' may be used uninitialized [-Wmaybe-uninitialized] -ana_groups.F:424:20: - - 424 | real*8 xa(3),xb(3),xc(3) - | ^~~~~ -note: 'xb[1]' was declared here -ana_groups.F:442:72: - - 442 | xb(1)=xb(1)+x(ia,1) - | ^ -Warning: 'xb[0]' may be used uninitialized [-Wmaybe-uninitialized] -ana_groups.F:424:20: - - 424 | real*8 xa(3),xb(3),xc(3) - | ^~~~~ -note: 'xb[0]' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/analyz' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/analyz' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libanalyze.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libanalyze.a ana_angle.o ana_atrad.o ana_bond.o ana_chgdst.o ana_data.o ana_define.o ana_diel.o ana_esppt.o ana_finish.o ana_groups.o ana_hbond.o ana_index.o ana_init.o ana_inirms.o ana_initx.o ana_input.o ana_pltgrd.o ana_rama.o ana_rdhdr.o ana_rdf.o ana_rdfram.o ana_rdref.o ana_rdtop.o ana_report.o ana_rmsdev.o ana_rtdbin.o ana_select.o ana_sizref.o ana_tag.o ana_task.o ana_torsion.o ana_wtfram.o ana_wthdr.o ana_wrtpdb.o ana_wrtxyz.o ana_xaver.o ana_covar.o analyz.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libanalyze.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libanalyze.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libanalyze.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/analyz' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/analyz' -Making libraries in nwmd -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwmd' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwmd' -Compiling nwmd.F... -Compiling md_input.F... -Compiling md_start.F... -Compiling md_main.F... -Compiling md_finish.F... -Compiling prp_init.F... -Compiling prp_main.F... -md_input.F:1849:52: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1849 | if(.not.rtdb_put(irtdb,'md:idscb',mt_int,nscb,idscb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -md_input.F:1881:50: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1881 | if(.not.rtdb_put(irtdb,'md:facpmf',mt_dbl,1,facpmf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -md_input.F:1889:54: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -md_start.F:1986:7: - - 1717 | call md_abort('Unable to read restart file in md_rest ',me) - | 2 -...... - 1986 | + ' of number of processors',ga_nodeid()) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(24)/INTEGER(8)). -md_start.F:1986:72: - - 1986 | + ' of number of processors',ga_nodeid()) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -md_start.F:954:52: - - 755 | if(.not.rtdb_get(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 954 | if(.not.rtdb_get(irtdb,'md:idscb',mt_int,nscb,idscb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -md_start.F:986:50: - - 755 | if(.not.rtdb_get(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 986 | if(.not.rtdb_get(irtdb,'md:facpmf',mt_dbl,1,facpmf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -md_start.F:1323:44: - - 1323 | if(nserie.gt.0) call md_rdrest(lfnrst,filrst) - | 1 -Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) -md_start.F:1330:17-30: - - 1330 | nbytes=loc(inp_ptr)-loc(ptol) - | 2 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -md_start.F:1333:29: - - 1331 | call ga_brdcst(mrg_d36,ptol,nbytes,0) - | 2 - 1332 | nbytes=7*ma_sizeof(mt_int,1,mt_byte) - 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -md_main.F:1608:57: - - 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) - | 1 -Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) -md_main.F:1310:28: - - 1310 | call md_wrtrst(lfnrst,rfile,.true.) - | 1 -Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) -md_main.F:2076:27: - - 2076 | call ga_dgop(mrg_d45,dmax,1,'max') - | 1 -...... - 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -md_main.F:854:27: - - 854 | call ga_dgop(mrg_d08,fnorm1,1,'+') - | 1 -...... - 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -md_main.F:898:27: - - 898 | call ga_dgop(mrg_d09,ypa,1,'+') - | 1 -...... - 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -md_main.F:899:27: - - 899 | call ga_dgop(mrg_d10,pnorm,1,'+') - | 1 -...... - 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -md_main.F:1002:27: - - 1002 | call ga_dgop(mrg_d11,ypb,1,'+') - | 1 -...... - 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -md_main.F:1070:27: - - 1070 | call ga_dgop(mrg_d12,dxmax,1,'max') - | 1 -...... - 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -md_main.F:1126:27: - - 1126 | call ga_dgop(mrg_d12,dxmax,1,'max') - | 1 -...... - 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -md_main.F:1160:27: - - 1160 | call ga_dgop(mrg_d13,fnorm2,1,'+') - | 1 -...... - 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -md_main.F:1203:28: - - 1203 | call md_wrtrst(lfnqrs,filqrs,.false.) - | 1 -Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) -md_main.F:647:28: - - 647 | call md_wrtrst(lfnqrs,filqrs,.false.) - | 1 -Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) -md_main.F:3071:39: - - 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') - | 2 -...... - 3071 | if(np.gt.1) call ga_dgop(mrg_d49,mm,msm,'+') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -md_main.F:2699:39: - - 2699 | if(np.gt.1) call ga_dgop(mrg_d06,pmax,1,'max') - | 1 -...... - 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -md_start.F:319:72: - - 319 | root=filnam(1:ibl)//gid - | ^ -Warning: 'ibl' may be used uninitialized [-Wmaybe-uninitialized] -md_start.F:12:19: - - 12 | integer iun,ibl - | ^~~ -note: 'ibl' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwmd' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwmd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwmd.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwmd.a nwmd.o md_start.o md_input.o md_main.o md_finish.o prp_init.o prp_main.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwmd.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwmd.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwmd.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwmd' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwmd' -Making libraries in cafe -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cafe' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cafe' -Compiling cf_d.F... -Compiling cf_fp.F... -Compiling cf_f.F... -Compiling cf_finish.F... -Compiling cf_forcep.F... -Compiling cf_forces.F... -Compiling cf_hopping.F... -Compiling cf_induce.F... -Compiling cf_init.F... -Compiling cf_list.F... -Compiling cf_main.F... -Compiling cf_pairs.F... -Compiling cf_pbc.F... -Compiling cf_rdgeom.F... -Compiling cf_shake.F... -cf_rdgeom.F:162:28: - - 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) - | 2 -...... - 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling cf_grid.F... -Compiling cf_rdtop.F... -cf_rdtop.F:356:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_rdtop.F:472:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 472 | call ga_brdcst(mcf_69,iffld,numbi,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling cf_uhop.F... -Compiling pme_init.F... -cf_init.F:520:28: - - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 - 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) - 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_init.F:267:28: - - 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_init.F:335:28: - - 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling pme_fft.F... -Compiling pme_grid.F... -pme_grid.F:522:49: - - 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) - | 2 -...... - 522 | call ga_get(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -pme_grid.F:488:49: - - 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) - | 2 -...... - 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -pme_grid.F:488:57: - - 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) - | 2 -...... - 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -pme_grid.F:329:7: - - 329 | + grid(1,1),mgrx) - | 1 -...... - 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_init.F:2133:72: - - 2133 | rlam(1)=one-rlam(1) - | ^ -Warning: 'rlam' may be used uninitialized [-Wmaybe-uninitialized] -cf_init.F:2109:22: - - 2109 | real*8 tlam(3),rlam(3),slam(3) - | ^~~~~~~ -note: 'rlam' declared here -cf_init.F:2134:72: - - 2134 | rlam(2)=one-rlam(2) - | ^ -Warning: 'rlam' may be used uninitialized [-Wmaybe-uninitialized] -cf_init.F:2109:22: - - 2109 | real*8 tlam(3),rlam(3),slam(3) - | ^~~~~~~ -note: 'rlam' declared here -cf_init.F:2135:72: - - 2135 | rlam(3)=one-rlam(3) - | ^ -Warning: 'rlam' may be used uninitialized [-Wmaybe-uninitialized] -cf_init.F:2109:22: - - 2109 | real*8 tlam(3),rlam(3),slam(3) - | ^~~~~~~ -note: 'rlam' declared here -cf_main.F:3457:29: - - 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 3457 | call ga_brdcst(mrg_d47,fact,3*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_main.F:2066:58: - - 1714 | + ign,isgm,iml,idt,ich,chg, - | 2 -...... - 2066 | + nmul,mmult,imul(1,1),imul(1,2),imul(1,3),imul(1,4),dbl_mb(i_chg), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_main.F:2067:21: - - 1715 | + xpmf(1,1,i),ft,et,.false.,.false.,.false.,me.eq.0, - | 2 -...... - 2067 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -cf_main.F:2067:51: - - 1715 | + xpmf(1,1,i),ft,et,.false.,.false.,.false.,me.eq.0, - | 2 -...... - 2067 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cf_main.F:2068:7: - - 1716 | + dbl_mb(i_sti),lseq) - | 2 -...... - 2068 | + int_mb(i_lseq)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cf_main.F:2075:7: - - 1754 | call cf_fsh(1,it,1,3,ip,rpmf(1,1,i),rv,3,4, - | 2 -...... - 2075 | + dbl_mb(i_rub(2)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_main.F:2076:12: - - 1755 | + ign,isgm,iml,idt,ich,chg, - | 2 -...... - 2076 | + nmul,mmult,imul(1,1),imul(1,2),imul(1,3),imul(1,4),dbl_mb(i_chg), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_main.F:2085:7: - - 1796 | call cf_fsd(1,it,1,3,ip,rpmf(1,1,i),rv,4,4,ign,isgm,iml,idt, - | 2 -...... - 2085 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_main.F:2085:21: - - 1797 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, - | 2 -...... - 2085 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -cf_main.F:2085:51: - - 1797 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, - | 2 -...... - 2085 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cf_main.F:2093:7: - - 1802 | call cf_fso(1,it,1,3,ip,rpmf(1,1,i),rv,4,4,ign,isgm,iml,idt, - | 2 -...... - 2093 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_main.F:2093:21: - - 1803 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, - | 2 -...... - 2093 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -cf_main.F:2093:51: - - 1803 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, - | 2 -...... - 2093 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cf_main.F:1395:26: - - 1395 | call ga_dgop(mcf_44,fnorm,1,'+') - | 1 -...... - 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_main.F:1396:26: - - 1396 | call ga_dgop(mcf_45,fmax,1,'max') - | 1 -...... - 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_main.F:128:26: - - 128 | call ga_dgop(mcf_34,wbox,1,'+') - | 1 -...... - 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_main.F:1005:26: - - 1005 | call ga_dgop(mcf_40,ewk,1,'+') - | 1 -...... - 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_f.fh:1984:72: - - 1984 | qsa2(i)=chg(isq2(i),1,lseq(isgm(i))) - | ^ -Warning: 'MEM[(integer(kind=8)[0:D.7883] *)_2233][_32]' may be used uninitialized [-Wmaybe-uninitialized] -cf_f.fh:4662:9: - - 4662 | if(isrx.eq.999) then - | ^ -Warning: 'isrx' may be used uninitialized [-Wmaybe-uninitialized] -cf_f.fh:4551:54: - - 4551 | integer i,j,ist,isa,jsa,isf,jsf,isad,istt,jstt,isrx - | ^~~~ -note: 'isrx' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cafe' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cafe' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcafe.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcafe.a cf_d.o cf_fp.o cf_f.o cf_finish.o cf_forces.o cf_forcep.o cf_hopping.o cf_induce.o cf_init.o cf_list.o cf_main.o cf_pairs.o cf_pbc.o cf_rdgeom.o cf_shake.o cf_grid.o cf_rdtop.o cf_uhop.o pme_init.o pme_fft.o pme_grid.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcafe.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcafe.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcafe.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cafe' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cafe' -Making libraries in space -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/space' -Compiling sp_init.F... -Compiling sp_main.F... -sp_main.F:3870:15: - - 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) - | 2 -...... - 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:3397:7: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3397:23: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:51: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:69: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:2895:7: - - 2880 | + isga(ndxda+1),msa) - | 2 -...... - 2895 | + xs(ndxda+1,1),msa) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:2187:7: - - 2180 | + iwl(indexw,1),mwm,handle_iw) - | 2 -...... - 2187 | + xw(indexw,1,1),mwm,handle_w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:706:43: - - 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) - | 2 -...... - 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:1986:26: - - 1986 | call ga_igop(msp_23,nfold,1,'+') - | 1 -...... - 3585 | call ga_igop(msp_14,nlst,2*npp,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -sp_init.F:4071:54: - - 4058 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) - | 2 -...... - 4071 | call ga_put(ga_w,ilw,ilw+nwmn-1,jlw,jlw+3*mwa-1,xw,mwm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_init.F:4093:28: - - 4092 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 4093 | call ga_brdcst(msp_13,rtemp,12*ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_init.F:4120:56: - - 4108 | call ga_get(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) - | 2 -...... - 4120 | call ga_get(ga_w,ilw,ilw+nwmloc-1,jlw,jlw+3*mwa-1,xw,mwm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_init.F:1199:28: - - 1199 | call ga_brdcst(msp_28,ndums,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 4092 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -sp_init.F:3038:28: - - 3038 | call ga_brdcst(msp_10,npp,nbytes,0) - | 1 -...... - 4092 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -sp_init.F:2091:26: - - 2091 | call ga_igop(msp_29,nrempr,1,'max') - | 1 -...... - 2949 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -sp_init.F:1714:38: - - 1714 | if(np.gt.1) call ga_igop(msp_20,mbbl,1,'max') - | 1 -...... - 2949 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -sp_init.F:1871:38: - - 1871 | if(np.gt.1) call ga_igop(msp_20,mbbl,1,'max') - | 1 -...... - 2949 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -sp_init.F:455:38: - - 455 | if(np.gt.1) call ga_igop(msp_07,mbox,1,'max') - | 1 -...... - 2949 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -sp_init.F:126:28: - - 126 | call ga_brdcst(msp_02,nsm,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 4092 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -sp_init.F:2240:35: - - 2221 | call ga_acc(ga_w,il,ih,jl+6*mwa+3,jl+9*mwa+2,fw,mwm,one) - | 2 -...... - 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_init.F:2240:43: - - 2221 | call ga_acc(ga_w,il,ih,jl+6*mwa+3,jl+9*mwa+2,fw,mwm,one) - | 2 -...... - 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:2610:72: - - 2610 | lbbl(ibbl,10)=ipl(indx,5) - | ^ -Warning: 'indx' may be used uninitialized [-Wmaybe-uninitialized] -sp_main.F:2560:19: - - 2560 | integer i,j,indx,jndx,il,ih,jl,jh,indexw,indexs,nndexw,nndexs - | ^~~~ -note: 'indx' was declared here -sp_main.F:2680:72: - - 2680 | lbbl(ibbl,14)=jpl(jndx,5) - | ^ -Warning: 'jndx' may be used uninitialized [-Wmaybe-uninitialized] -sp_main.F:2560:24: - - 2560 | integer i,j,indx,jndx,il,ih,jl,jh,indexw,indexs,nndexw,nndexs - | ^~~~ -note: 'jndx' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/space' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libspace.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libspace.a sp_init.o sp_main.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libspace.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libspace.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libspace.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/space' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/space' -Making libraries in drdy -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/drdy' -Compiling atsym.F... -Compiling Input_for_drdy.F... -Compiling drdy.F... -Compiling drdy_input.F... -Compiling drdy_synch.F... -Compiling rgener.F... -Compiling read_drdy_rtdb.F... -Compiling rpath.F... -Compiling rstat.F... -Compiling ratoms.F... -Compiling rgeom.F... -Compiling rgsad.F... -Compiling rphwrt.F... -drdy_input.F:113:55: - - 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) - | 2 -...... - 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling drdy_sort.F... -Compiling react.F... -Compiling trans.F... -Compiling potset_nwchem.F... -Compiling tranf.F... -Compiling drdy_center.F... -Compiling rotx.F... -Compiling moiten.F... -Compiling pot2.F... -Compiling rotmat.F... -Compiling rotg.F... -Compiling rotf.F... -Compiling restor.F... -Compiling drdy_nwc_get.F... -Compiling react2.F... -Compiling saddle.F... -Compiling setpth.F... -Compiling diagf.F... -Compiling pmlqsp.F... -Compiling mxlneq.F... -Compiling pmclqa.F... -drdy_nwc_get.F:24:55: - - 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) - | 2 -...... - 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -setpth.F:33:10: - - 33 | if (u0(ilrg,1)*dir .lt. 0.0d00) then - | ^ -Warning: 'ilrg' may be used uninitialized [-Wmaybe-uninitialized] -Compiling path.F... -setpth.F:12:22: - - 12 | Integer i,ierr,ilrg - | ^~~~ -note: 'ilrg' was declared here -Compiling path2.F... -Compiling pot1.F... -Compiling euler.F... -Compiling pmlqa.F... -Compiling dsdt.F... -Compiling rsp.F... -Compiling pmcube.F... -Compiling fdiag.F... -pmlqa.F:89:72: - - 89 | t = t - (dels-s)*delt/(slast-s) - | ^ -Warning: 'slast' may be used uninitialized [-Wmaybe-uninitialized] -pmlqa.F:25:45: - - 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm - | ^~~~~ -note: 'slast' was declared here -Compiling potsp.F... -Compiling projct.F... -Compiling pythag.F... -Compiling getstr.F... -Compiling io.F... -Compiling sumout.F... -Compiling wfiles.F... -Compiling nwc_gen.F... -nwc_gen.F:78:59: - - 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) - | 2 -...... - 78 | if (.not.rtdb_get(my_rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -nwc_gen.F:89:24: - - 83 | call ycopy(n3,x,1,dx,1) ! temporary use of dx - | 2 -...... - 89 | call ycopy(3*n3,0.d0,0,velocities,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rsp.F:311:16: - - 311 | IF (E2(M) .LE. C) GO TO 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -rsp.F:308:10: - - 308 | C = B * B - | ^ -note: 'c' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/drdy' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdrdy.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdrdy.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdrdy.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdrdy.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/drdy' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/drdy' -Making libraries in vscf -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vscf' -Compiling vscf_input.F... -Compiling vscf.F... -vscf_input.F:75:55: - - 43 | if (.not. rtdb_put(rtdb,'vscf:ngrid',mt_int,1,ngrid)) - | 2 -...... - 75 | if (.not. rtdb_put(rtdb,'vscf:vcfct',mt_dbl,1,vcfct)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vscf.F:600:55: - - 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) - | 2 -...... - 600 | if (.not.rtdb_get(rtdb,'prop:dipval',mt_dbl,3,dmtemp)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vscf.F:697:60: - - 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) - | 2 -...... - 697 | if (.not.rtdb_get(rtdb,'prop:dipval',mt_dbl,3,dmtemp)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vscf.F:793:30: - - 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) - | 2 -...... - 793 | & mt_dbl,3,dmtemp)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vscf.F:2670:54: - - 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) - | 2 -...... - 2670 | if (.not. rtdb_get(rtdb,'vscf:restart',mt_log,1,restart)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -vscf.F:2165:29: - - 2165 | CALL ga_brdcst(msg_ns3,nstart,7*ma_sizeof(mt_int,1,mt_byte), - | 1 -...... - 2647 | CALL ga_brdcst(msg_diagv,diag_exists, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -vscf.F:186:56: - - 186 | if (.not. rtdb_put(rtdb,'vscf:restart',mt_log,1,restart)) - | 1 -...... - 594 | if (.not.rtdb_put(rtdb,'prop:dipole',mt_int,1,0)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -vscf.F:1742:72: - - 1742 | emp1=v(istate) - | ^ -Warning: 'istate' may be used uninitialized [-Wmaybe-uninitialized] -vscf.F:1707:27: - - 1707 | if (isum.eq.NM) istate=j - | ^~~~~~ -note: 'istate' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vscf' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libvscf.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libvscf.a vscf_input.o vscf.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libvscf.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libvscf.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libvscf.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vscf' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vscf' -Making libraries in qmmm -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmmm' -Compiling task_qmmm_gradient.F... -Compiling mm_interface.F... -Compiling qmmm.F... -Compiling qmmm_link.F... -Compiling qmmm_lbfgsb.F... -Compiling qmmm_utils.F... -Compiling qmmm_data.F... -Compiling task_qmmm_energy.F... -Compiling qmmm_bq.F... -Compiling qmmm_check_forces.F... -Compiling qmmm_main.F... -Compiling qmmm_esp.F... -qmmm_lbfgsb.F:112:56: - - 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 2 -...... - 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_lbfgsb.F:322:72: - - 322 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) -qmmm_main.F:72:54: - - 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmmm_cons.F... -qmmm_bq.F:66:34: - - 42 | > mt_dbl,3*n,c)) - | 2 -...... - 66 | > mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_check_forces.F:100:56: - - 47 | > mt_int,1,nregion)) - | 2 -...... - 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_data.F:111:72: - - 111 | + call errquit(pname//'failed to get bqzone from mm',0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -qmmm_data.F:126:43: - - 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then - | 2 -...... - 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_data.F:127:45: - - 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) - | 2 -...... - 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_geom.F... -Compiling qmmm_bq_data.F... -task_qmmm_gradient.F:283:50: - - 126 | $ numerical)) numerical = .false. - | 2 -...... - 283 | if(.not.rtdb_get(irtdb,"neb:ibead",mt_int,1,ibead)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_gradient.F:817:25: - - 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) - | 2 -...... - 817 | > mt_int,nact,int_mb(i_cons))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_gradient.F:389:20: - - 189 | call dfill(3*nfg,0,dbl_mb(i_g),1) - | 2 -...... - 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling task_qmmm_optimize.F... -Compiling task_qmmm_dynamics.F... -Compiling qmmm_output.F... -task_qmmm_energy.F:1051:32: - - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 -...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_output.F:70:43: - - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling mm_utils.F... -qmmm_esp.F:182:36: - - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 -...... - 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_esp.F:605:34: - - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 -...... - 605 | > mt_dbl,n,dbl_mb(i_epot))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_qmmm_dynamics.F:110:28: - - 102 | > mt_int,1,nregion)) - | 2 -...... - 110 | $ 1, oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -task_qmmm_dynamics.F:44:57: - - 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 265 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_optimize.F:173:32: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 173 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_cons.F:230:28: - - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 -...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_optimize.F:687:28: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 687 | + 2,rb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_optimize.F:608:58: - - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_dynamics.F:152:16: - - 152 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling qmmm_input.F... -Compiling qmmm_pes.F... -qmmm_esp.F:316:19: - - 316 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:272:15: - - 272 | logical ofile - | ^~~~~ -note: 'ofile' was declared here -qmmm_bq_data.F:66:26: - - 66 | call errquit(pname,"unknown option for charge expand",0,0) - | 1 -...... - 198 | + call errquit(pname//'Failed bq_pset',0,CALC_ERR) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(32)/INTEGER(8)). -qmmm_bq_data.F:66:72: - - 66 | call errquit(pname,"unknown option for charge expand",0,0) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_input.F:550:44: - - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 -...... - 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_input.F:627:28: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -...... - 831 | 998 call errquit(pname//'no token found '//token,0, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). -qmmm_input.F:627:72: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmmm_property.F... -qmmm_pes.F:112:28: - - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_cons.F:385:72: - - 385 | log_mb(i_maps+i-1) = flag - | ^ -Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_cons.F:338:15: - - 338 | logical flag - | ^~~~ -note: 'flag' was declared here -qmmm_pes.F:24:16: - - 24 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:436:19: - - 436 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:388:15: - - 388 | logical ofile - | ^~~~~ -note: 'ofile' was declared here -Compiling task_qmmm_fep.F... -task_qmmm_optimize.F:654:16: - - 654 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_geom.F:709:28: - - 709 | > 0, - | 1 -Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) -qmmm_geom.F:82:34: - - 82 | > mt_int,1,nregion)) - | 1 -...... - 701 | > mt_log,1,update)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_geom.F:269:39: - - 269 | call ga_brdcst(msg_qmmm_misc, ofile, - | 1 -...... - 489 | > byte_mb(i_t), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/CHARACTER(*)). -qmmm_geom.F:281:58: - - 244 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) - | 2 -...... - 281 | if(.not.rtdb_put(irtdb, energyname, mt_dbl, 1, 0d0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmmm_geom.F:1091:72: - - 1091 | + call errquit('qmmm: Failed to print geometry',0) - | 1 -Warning: Missing actual argument for argument '_formal_4' at (1) -task_qmmm_optimize.F:422:72: - - 422 | return - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_optimize.F:365:16: - - 365 | logical status - | ^~~~~~ -note: 'status' was declared here -task_qmmm_energy.F:1671:72: - - 1671 | if(nregion.eq.0) return - | ^ -Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1524:6: - - 1524 | function task_qmmm_energy_pes(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here -Compiling task_qmmm_abc.F... -task_qmmm_fep.F:1000:58: - - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -...... - 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_fep.F:326:56: - - 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_fep.F:60:32: - - 60 | > mt_int,1,nregion)) - | 1 -...... - 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_fep.F:147:56: - - 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_energy.F:1420:72: - - 1420 | if(nregion.eq.0) return - | ^ -Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1273:6: - - 1273 | function task_qmmm_energy_pes0(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here -task_qmmm_abc.F:355:34: - - 250 | > mt_dbl,1,eref)) then - | 2 -...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:369:62: - - 268 | > mt_dbl,1,eref)) - | 2 -...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:119:11: - - 119 | > fn, - | 1 -...... - 295 | call ga_brdcst(msg_qmmm_misc,ostatus, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_fep.F:272:15: - - 272 | logical ostatus - | ^~~~~~~ -Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_abc.F:457:15: - - 457 | logical ostatus - | ^~~~~~~ -Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:22:15: - - 22 | logical ostatus - | ^~~~~~~ -Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:828:72: - - 828 | tsum = taver*ns - | ^ -Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:791:24: - - 791 | double precision taver - | ^~~~~ -note: 'taver' was declared here -task_qmmm_fep.F:903:72: - - 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) - | ^ -Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:786:21: - - 786 | integer in,nf,nf0 - | ^~~ -note: 'nf0' was declared here -mm_interface.F:2716:35: - - 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') - | 1 -...... - 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mm_interface.F:2717:32: - - 2717 | call ga_dgop(msg_qmmm_nqm,ntot,1,'+') - | 1 -...... - 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -mm_interface.F:3306:34: - - 3306 | call ga_dgop(msg_qmmm_force,grms,1,'+') - | 1 -...... - 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mm_interface.F:3967:11: - - 441 | call ga_brdcst(msg_qmmm_misc,mm_read_frame, - | 2 -...... - 3967 | > ns, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -mm_interface.F:1685:11: - - 1685 | if(int_mb(psl+i-1).eq.ai(j)) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -mm_interface.F:1669:17: - - 1669 | integer i,j - | ^ -note: 'j' was declared here -mm_interface.F:1726:11: - - 1726 | if(int_mb(psl+i-1).eq.ai(j)) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -mm_interface.F:1710:17: - - 1710 | integer i,j - | ^ -note: 'j' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmmm' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqmmm.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqmmm.a qmmm.o task_qmmm_gradient.o mm_interface.o qmmm_link.o qmmm_data.o qmmm_lbfgsb.o qmmm_utils.o task_qmmm_energy.o qmmm_main.o qmmm_check_forces.o qmmm_bq.o qmmm_esp.o qmmm_cons.o qmmm_geom.o qmmm_bq_data.o task_qmmm_optimize.o task_qmmm_dynamics.o qmmm_output.o mm_utils.o qmmm_input.o qmmm_pes.o qmmm_property.o task_qmmm_fep.o task_qmmm_abc.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqmmm.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqmmm.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqmmm.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmmm' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmmm' -Making libraries in qmd -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmd' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmd' -Compiling qmd_driver.F... -Compiling qmd_init.F... -Compiling qmd_main.F... -Compiling qmd_input.F... -Compiling qmd_start.F... -Compiling task_qmd.F... -Compiling qmd_nucl_dt2.F... -Compiling qmd_nucl_dt.F... -Compiling qmd_gradient.F... -Compiling qmd_geom_store.F... -Compiling qmd_thermostat.F... -Compiling qmd_kinetic.F... -qmd_gradient.F:43:51: - - 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) - | 2 - 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) - 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -qmd_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmd_write_trj.F... -Compiling qmd_ran1.F... -qmd_input.F:67:55: - - 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) - | 2 -...... - 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmd_input.F:406:52: - - 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then - | 2 -...... - 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_gasdev.F... -Compiling qmd_write_rst.F... -qmd_driver.F:136:55: - - 133 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 -...... - 136 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmd_randomize.F... -Compiling qmd_nucl_pos.F... -qmd_main.F:109:52: - - 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) - | 2 - 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) - 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_nucl_vel.F... -Compiling qmd_read_rst.F... -Compiling qmd_gamdev.F... -Compiling qmd_fix_momentum.F... -Compiling qmd_freeze_inactive.F... -Compiling qmd_sumno.F... -Compiling qmd_cavity.F... -Compiling qmd_energy.F... -Compiling qmd_coup.F... -Compiling qmd_move_civecs.F... -Compiling qmd_elec_prop.F... -Compiling qmd_tdks_enmo.F... -Compiling qmd_tddft_enmo.F... -qmd_tdks_enmo.F:302:49: - - 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) - | 2 -...... - 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -qmd_tdks_enmo.F:43:51: - - 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) - | 1 -...... - 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_namd_init.F... -Compiling qmd_namd_input.F... -Compiling qmd_set_den.F... -qmd_namd_input.F:46:52: - - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmd_namd_init.F:72:49: - - 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling qmd_coords_vels.F... -qmd_tddft_enmo.F:70:50: - - 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) - | 1 -...... - 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_civecs_read.F... -Compiling qmd_property.F... -Compiling qmd_ext.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmd' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqmd.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqmd.a qmd_init.o qmd_driver.o qmd_main.o qmd_input.o qmd_start.o task_qmd.o qmd_nucl_dt2.o qmd_nucl_dt.o qmd_gradient.o qmd_geom_store.o qmd_thermostat.o qmd_kinetic.o qmd_write_trj.o qmd_write_rst.o qmd_ran1.o qmd_gasdev.o qmd_randomize.o qmd_nucl_pos.o qmd_nucl_vel.o qmd_read_rst.o qmd_gamdev.o qmd_sumno.o qmd_fix_momentum.o qmd_freeze_inactive.o qmd_cavity.o qmd_energy.o qmd_coup.o qmd_move_civecs.o qmd_elec_prop.o qmd_tdks_enmo.o qmd_tddft_enmo.o qmd_namd_init.o qmd_namd_input.o qmd_set_den.o qmd_coords_vels.o qmd_civecs_read.o qmd_property.o qmd_ext.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqmd.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqmd.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libqmd.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmd' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmd' -Making libraries in etrans -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/etrans' -Compiling et_calc_fmo.F... -Compiling et_calc.F... -Compiling et_fmo_util.F... -Compiling et_input.F... -Compiling et_det.F... -Compiling et_2e.F... -Compiling et_movecs_read.F... -Compiling et_vectors_inp.F... -Compiling et_fock.F... -Compiling et_dens_prod.F... -Compiling et_omega2_mult.F... -et_input.F:51:60: - - 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) - | 2 -...... - 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -et_calc.F:632:53: - - 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then - | 2 -...... - 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -et_movecs_read.F:106:43: - - 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 -...... - 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/etrans' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libetrans.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libetrans.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libetrans.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libetrans.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/etrans' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/etrans' -Making libraries in tce -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce' -(standard_in) 1: syntax error -Compiling tce_init.F... -Compiling tce_input.F... -Compiling tce_energy.F... -Compiling tce_energy_fragment.F... -Making all in include -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/include' -(standard_in) 1: syntax error -tce_energy_fragment.F:70:56: - - 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) - | 2 -...... - 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tce_input.F:149:54: - - 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 1 -...... - 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tce_init.F:142:51: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 142 | if (.not.rtdb_get(rtdb,'dft:ipol',mt_int,1,ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tce_init.F:284:55: - - 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) - | 2 -...... - 284 | if (.not.rtdb_put(rtdb,'tce:zlshift2',mt_dbl,2,zlshift2)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:290:55: - - 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) - | 2 -...... - 290 | if (.not.rtdb_put(rtdb,'tce:zlshift3',mt_dbl,2,zlshift3)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:315:54: - - 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) - | 2 -...... - 315 | if (.not.rtdb_put(rtdb,'tce:maxiter',mt_int,1,maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -tce_init.F:500:59: - - 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) - | 2 -...... - 500 | if (.not.rtdb_put(rtdb,'tce:afreq',mt_dbl,anumfreq,afreq)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:512:59: - - 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) - | 2 -...... - 512 | if (.not.rtdb_put(rtdb,'tce:bfreq',mt_dbl,bnumfreq,bfreq)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:527:53: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 527 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:583:33: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 583 | & mt_log,4,restart_ignore_failure)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:593:15: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 593 | 1 save_integrals)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:604:51: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 604 | if (.not.rtdb_get(rtdb,'tce:save_t',mt_log,4,save_t)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:611:51: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 611 | if (.not.rtdb_get(rtdb,'tce:save_l',mt_log,4,save_l)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:618:52: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 618 | if (.not.rtdb_get(rtdb,'tce:save_tr',mt_log,8,save_tr)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:626:52: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 626 | if (.not.rtdb_get(rtdb,'tce:save_lr',mt_log,8,save_lr)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:633:51: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 633 | if (.not.rtdb_get(rtdb,'tce:save_x',mt_log,4,save_x)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:641:51: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 641 | if (.not.rtdb_get(rtdb,'tce:save_y',mt_log,4,save_y)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:677:51: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 677 | if (.not.rtdb_get(rtdb,'tce:read_t',mt_log,4,read_t)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:684:51: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 684 | if (.not.rtdb_get(rtdb,'tce:read_l',mt_log,4,read_l)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:691:52: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 691 | if (.not.rtdb_get(rtdb,'tce:read_tr',mt_log,8,read_tr)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:699:52: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 699 | if (.not.rtdb_get(rtdb,'tce:read_lr',mt_log,8,read_lr)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:707:51: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 707 | if (.not.rtdb_get(rtdb,'tce:read_x',mt_log,4,read_x)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:715:51: - - 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 715 | if (.not.rtdb_get(rtdb,'tce:read_y',mt_log,4,read_y)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:890:57: - - 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) - | 2 -...... - 890 | if (.not.rtdb_put(rtdb,'tce:qrot',mt_dbl,anumrot,arot)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_energy.F:603:15: - - 592 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 603 | 1 read_integrals)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tce_energy.F:610:17: - - 594 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 610 | 1 read_integrals)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tce_init.F:1195:10: - - 1195 | if (rohf) nmo(2) = nmo(1) - | ^ -Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] -tce_init.F:48:15: - - 48 | logical rohf - | ^~~~ -note: 'rohf' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/include' -Compiling tce_ao1e.F... -Compiling tce_tile.F... -Compiling tce_mo1e.F... -Compiling tce_ao2e.F... -Compiling tce_filename.F... -Compiling deletefile.F... -Compiling reconcilefile.F... -Compiling createfile.F... -Compiling dratoga.F... -tce_tile.F:207:50: - - 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling gatodra.F... -Compiling gatoeaf.F... -deletefile.F:131:12: - - 131 | if (j.lt.nfiles) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -deletefile.F:22:17: - - 22 | integer i,j - | ^ -note: 'j' was declared here -Compiling get_block.F... -Compiling put_block.F... -Compiling add_block.F... -Compiling tce_tidy.F... -Compiling sf_test.F... -Compiling hbar.F... -put_block.F:64:72: - - 64 | filename = filenames(j) - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -put_block.F:21:17: - - 21 | integer i,j - | ^ -note: 'j' was declared here -Compiling tce_mo2e.F... -get_block.F:21:17: - - 21 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_mo1e_offset.F... -Compiling tce_mo2e_offset.F... -Compiling tce_e_offset.F... -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_guess_t1.F... -Compiling tce_zero.F... -Compiling tce_guess_t2.F... -Compiling tce_print_x1.F... -Compiling tce_print_x2.F... -Compiling tce_residual_t1.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' -Compiling tce_residual_t2.F... -Compiling tce_residual_t3.F... -Compiling tce_residual_t4.F... -tce_tile.F:357:72: - - 357 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile.F:68:15: - - 68 | integer nblocks_a,nblocks_ia - | ^~~~~~~~~ -note: 'nblocks_a' was declared here -Compiling ma_pack.F... -Compiling sf_print.F... -Compiling ma_print_compact.F... -Compiling ma_scale.F... -Compiling copyfile.F... -Compiling ddotfile.F... -Compiling daxfile.F... -Compiling daxpyfile.F... -Compiling dscalfile.F... -Compiling tce_aod1.F... -Compiling tce_nud1.F... -Compiling tce_mod1.F... -Compiling tce_mod1_offset.F... -Compiling sym_abelian_axis.F... -Compiling tce_mod1_new.F... -Compiling tce_mod1_offset_new.F... -Compiling tce_eom_init.F... -tce_mod1_new.F:173:24: - - 89 | if (debugprint) call ga_print(g_aod1) - | 2 -...... - 173 | call ga_print(d_mod1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_eom_tidy.F... -Compiling tce_eom_xdiagon.F... -Compiling tce_eom_ydiagon.F... -Compiling tce_t1_offset.F... -Compiling tce_t2_offset.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' -Compiling tce_t3_offset.F... -Compiling tce_t4_offset.F... -Compiling tce_x1_offset.F... -Compiling tce_x2_offset.F... -Compiling tce_x3_offset.F... -Compiling tce_x4_offset.F... -Compiling tce_y1_offset.F... -Compiling tce_y2_offset.F... -Compiling tce_y3_offset.F... -Compiling tce_y4_offset.F... -Compiling tce_mbpt2.F... -Compiling tce_restricted.F... -Compiling tce_hash.F... -Compiling tce_diis.F... -Compiling get_hash_block.F... -Compiling put_hash_block.F... -Compiling add_hash_block.F... -Compiling tce_diis_init.F... -Compiling tce_residual_t3a.F... -Compiling tce_t3a_offset.F... -Compiling tce_diis_switch.F... -Compiling tce_x3a_offset.F... -Compiling tce_cholesky.F... -Compiling tce_diis_tidy.F... -Compiling tce_jacobi_t1.F... -Compiling tce_jacobi_t2.F... -tce_cholesky.F:58:53: - - 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_ao2e_cholesky.F... -Compiling tce_ao2e_cholesky_2d.F... -Compiling tce_ao2e_cholesky_4d.F... -Compiling e2_offset_2_offset.F... -Compiling get_block_ind.F... -Compiling get_block_ind_sf.F... -Compiling tce_jacobi_t3.F... -Compiling tce_hash_ind.F... -Compiling tce_mo2e_offset_intorb.F... -Compiling tce_mo2e_offset_size.F... -Compiling tce_mo2e_trans.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... -Compiling atpart_nalength.F... -get_block_ind.F:200:72: - - 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind.F:61:15: - - 61 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx1' was declared here -get_block_ind.F:200:72: - - 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx2' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind.F:61:20: - - 61 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx2' was declared here -get_block_ind.F:200:72: - - 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx3' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind.F:61:25: - - 61 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx3' was declared here -get_block_ind.F:200:72: - - 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx4' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind.F:61:30: - - 61 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx4' was declared here -get_block_ind.F:219:72: - - 219 | key_alpha = first_h - | ^ -Warning: 'first_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind.F:59:27: - - 59 | integer key_ix,nkey,first_h,second_h - | ^~~~~~~ -note: 'first_h' was declared here -get_block_ind.F:507:72: - - 507 | key_alpha = second_h - | ^ -Warning: 'second_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind.F:59:35: - - 59 | integer key_ix,nkey,first_h,second_h - | ^~~~~~~~ -note: 'second_h' was declared here -Compiling tce_mo2e_zones_4a_disk_ga.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... -Compiling tce_jacobi_x1.F... -tce_mo2e_offset_intorb.F:141:72: - - 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a - | ^ -Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:23: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g1a' was declared here -tce_mo2e_offset_intorb.F:142:72: - - 142 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop - | ^ -Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:27: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g2a' was declared here -tce_mo2e_offset_intorb.F:139:72: - - 139 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop - | ^ -Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:15: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g3a' was declared here -tce_mo2e_offset_intorb.F:140:72: - - 140 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a - | ^ -Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:19: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g4a' was declared here -tce_mo2e_offset_intorb.F:138:72: - - 138 | int_mb(k_a_offset+(length1+1)+ipos)=size_last - | ^ -Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:21:15: - - 21 | INTEGER size_last - | ^~~~~~~~~ -note: 'size_last' was declared here -Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... -Compiling tce_jacobi_x4.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop.F... -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:15: - - 47 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx1' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx2' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:20: - - 47 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx2' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx3' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:25: - - 47 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx3' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx4' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:30: - - 47 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx4' was declared here -get_block_ind_sf.F:207:72: - - 207 | key_alpha = first_h - | ^ -Warning: 'first_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:45:27: - - 45 | integer key_ix,nkey,first_h,second_h - | ^~~~~~~ -note: 'first_h' was declared here -get_block_ind_sf.F:435:72: - - 435 | key_alpha = second_h - | ^ -Warning: 'second_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:45:35: - - 45 | integer key_ix,nkey,first_h,second_h - | ^~~~~~~~ -note: 'second_h' was declared here -tce_mo2e_zones_4a_disk_ga.F:574:72: - - 574 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga.F:78:30: - - 78 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -Compiling tce_jacobi_y1.F... -Compiling tce_mo2e_zones_4a_disk_2s_new.F... -tce_mo2e_offset_intorb.F:597:72: - - 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a - | ^ -Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:23: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g1a' was declared here -tce_mo2e_offset_intorb.F:598:72: - - 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop - | ^ -Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:27: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g2a' was declared here -tce_mo2e_offset_intorb.F:595:72: - - 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop - | ^ -Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:15: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g3a' was declared here -tce_mo2e_offset_intorb.F:596:72: - - 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a - | ^ -Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:19: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g4a' was declared here -tce_mo2e_offset_intorb.F:594:72: - - 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last - | ^ -Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:471:15: - - 471 | INTEGER size_last - | ^~~~~~~~~ -note: 'size_last' was declared here -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... -Compiling tce_restart.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -tce_mo2e_zones_4a_disk_ga_chop.F:580:72: - - 580 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:30: - - 84 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -Compiling tce_restart_triples.F... -Compiling tce_restart_quadruples.F... -Compiling tce_dens_hh_offset.F... -Compiling t2_2_y2.F... -Compiling tce_dens_hp_offset.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' -Compiling tce_dens_pp_offset.F... -Compiling tce_dens_ph_offset.F... -Compiling get_mo_rdm_hh.F... -Compiling get_mo_rdm_hp.F... -Compiling get_mo_rdm_ph.F... -Compiling get_mo_rdm_pp.F... -Compiling ao_rdm_write.F... -Compiling tce_prop_start.F... -Compiling tce_property.F... -Compiling tce_fourindex_driver.F... -Compiling tce_fock_create.F... -Compiling tce_multipole_create.F... -Compiling tce_diagnose_t1.F... -Compiling tce_reference_check.F... -tce_reference_check.F:43:53: - - 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_fourindex_cleanup.F... -Compiling tce_fock_destroy.F... -Compiling tce_multipole_destroy.F... -Compiling tce_create_t1.F... -Compiling tce_create_t3.F... -Compiling tce_create_t2.F... -Compiling tce_create_t4.F... -Compiling tce_create_x1.F... -Compiling tce_create_x2.F... -Compiling tce_create_x3.F... -Compiling tce_create_x4.F... -Compiling tce_create_y1.F... -Compiling tce_create_y2.F... -Compiling tce_create_y3.F... -Compiling tce_create_y4.F... -Compiling tce_clone_x1.F... -Compiling tce_clone_x2.F... -Compiling tce_clone_x3.F... -Compiling tce_clone_x4.F... -Compiling tce_clone_y1.F... -Compiling tce_clone_y2.F... -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -Compiling tce_clone_y4.F... -Compiling tce_t1_offset_new.F... -Compiling tce_t2_offset_new.F... -Compiling tce_clone_y3.F... -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' -Making all in diis2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -Compiling tce_t3_offset_new.F... -Compiling tce_t4_offset_new.F... -Compiling tce_x1_offset_new.F... -Compiling tce_x2_offset_new.F... -Compiling tce_x3_offset_new.F... -Compiling tce_x4_offset_new.F... -Compiling tce_y1_offset_new.F... -Compiling tce_y2_offset_new.F... -Compiling tce_y3_offset_new.F... -Compiling tce_y4_offset_new.F... -Compiling tce_ccsd_driver.F... -Compiling tce_ccsdt_driver.F... -Compiling tce_ccsdtq_driver.F... -Compiling tce_ccsd_perturbative.F... -Compiling tce_ccsd_lambda_perturbative.F... -Compiling tce_ccsd_lambda_driver.F... -Compiling tce_ccsdtq_lambda_driver.F... -Compiling tce_ccsdt_lambda_driver.F... -Compiling tce_ccsd_response_driver.F... -Compiling tce_ccsdtq_response_driver.F... -Compiling tce_ccsdt_response_driver.F... -Compiling tce_ccsd_symm_polar.F... -Compiling tce_ccsdt_symm_polar.F... -Compiling tce_ccsdtq_symm_polar.F... -Compiling tce_ccsd_lambda_response_driver.F... -Compiling tce_ccsd_hyperpolar.F... -Compiling tce_ccsd_asym_polar.F... -Compiling tce_ao2e_new.F... -Compiling tce_mo2e_new.F... -Compiling tce_tile_new.F... -Compiling tce_init_new.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -tce_init_new.F:121:51: - - 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 121 | if (.not.rtdb_get(rtdb,'dft:ipol',mt_int,1,ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tce_init_new.F:201:54: - - 191 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) - | 2 -...... - 201 | if (.not.rtdb_put(rtdb,'tce:maxiter',mt_int,1,maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -tce_init_new.F:335:59: - - 191 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) - | 2 -...... - 335 | if (.not.rtdb_put(rtdb,'tce:afreq',mt_dbl,anumfreq,afreq)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init_new.F:349:59: - - 191 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) - | 2 -...... - 349 | if (.not.rtdb_put(rtdb,'tce:bfreq',mt_dbl,bnumfreq,bfreq)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init_new.F:353:53: - - 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then - | 2 -...... - 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_tile_new.F:112:50: - - 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_ao2e_disk.F... -Compiling tce_mo2e_disk.F... -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_incore_2eorb.F... -tce_tile_new.F:451:72: - - 451 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:387:15: - - 387 | integer nblocks_a,nblocks_ia - | ^~~~~~~~~ -note: 'nblocks_a' was declared here -tce_init_new.F:602:10: - - 602 | if (rohf) nmo(2) = nmo(1) - | ^ -Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] -tce_init_new.F:42:15: - - 42 | logical rohf - | ^~~~ -note: 'rohf' was declared here -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... -tce_tile_new.F:750:72: - - 750 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:686:15: - - 686 | integer nblocks_a,nblocks_ia - | ^~~~~~~~~ -note: 'nblocks_a' was declared here -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_diis2.F... -Compiling tce_jacobi_tr1.F... -Compiling tce_jacobi_tr2.F... -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:25: - - 101 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^~~~~~~~~ -note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:34: - - 96 | integer key_4af,offset_4af,size_4af - | ^~~~~~~~ -note: 'size_4af' was declared here -Compiling tce_mo2e_2emet3.F... -Compiling tce_jacobi_tr3.F... -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_jacobi_tr4.F... -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - - 261 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:25: - - 101 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^~~~~~~~~ -note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - - 261 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:34: - - 96 | integer key_4af,offset_4af,size_4af - | ^~~~~~~~ -note: 'size_4af' was declared here -Compiling tce_jacobi_lr1.F... -tce_mo2e_2emet3.F:572:72: - - 572 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3.F:76:30: - - 76 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_hybrid_2eorb_split.F:102:25: - - 102 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^~~~~~~~~ -note: 'size_max2' declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_hybrid_2eorb_split.F:97:34: - - 97 | integer key_4af,offset_4af,size_4af - | ^~~~~~~~ -note: 'size_4af' was declared here -Compiling tce_jacobi_lr2.F... -tce_mo2e_2emet3_n5.F:602:72: - - 602 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:30: - - 76 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -Compiling tce_mo2e_2emet4.F... -Compiling tce_jacobi_lr3.F... -Compiling tce_jacobi_lr4.F... -Compiling tce_mo2e_2emet4_n5.F... -tce_mo2e_2emet4.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:30: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... -tce_mo2e_2emet4_n5.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4_n5.F:82:30: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -Compiling cc2_energy.F... -Compiling ccsd_lambda.F... -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -Making all in gradients -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/gradients' -Compiling ccsd_lr_alpha.F... -Compiling ccsd_qr_beta.F... -Compiling tce_dgeev.F... -Compiling tce_schmidt.F... -Compiling tensor_read_write.F... -Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -tensor_read_write.F:129:39: - - 95 | k = eaf_write(unitn, offset, max_ioprocs, - | 2 -...... - 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tensor_read_write.F:302:38: - - 275 | k = eaf_read(unitn, offset, max_ioprocs_r, - | 2 -...... - 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tce_dgeev.F:402:72: - - 402 | WORK( 1 ) = MAXWRK - | ^ -Warning: 'maxwrk' may be used uninitialized [-Wmaybe-uninitialized] -tce_dgeev.F:124:32: - - 124 | $ MAXB, MAXWRK, MINWRK, NOUT - | ^~~~~~ -note: 'maxwrk' was declared here -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling tce_t2a_offset.F... -Compiling tce_x2a_offset.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/gradients' -Compiling new_ga4ind_N5.F... -Compiling new4ind_N5_osu.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling tce_eom_xguess.F... -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... -tce_mo2e_zones_4a_disk_ga_act.F:738:72: - - 738 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_act.F:86:30: - - 86 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - - 753 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:30: - - 91 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -new_ga4ind_N5.F:2049:39: - - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - - 738 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:30: - - 91 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -Compiling tce_gradient.F... -Compiling ccsd_energy.F... -Compiling ccsd_left.F... -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - - 700 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:30: - - 86 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -Compiling ccsd_gradient.F... -Compiling ccsd_1pdm_hh_mo.F... -Compiling ccsd_1pdm_pp_mo.F... -tce_gradient.F:325:54: - - 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_1pdm_hp_mo.F... -tce_gradient.F:940:54: - - 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_1pdm_ph_mo.F... -Compiling ccsd_2pdm_hhhh_mo.F... -Compiling ccsd_2pdm_hhhp_mo.F... -Compiling ccsd_2pdm_hhpp_mo.F... -Compiling ccsd_2pdm_hphh_mo.F... -Compiling ccsd_2pdm_hphp_mo.F... -Compiling ccsd_2pdm_hppp_mo.F... -Compiling ccsd_2pdm_pphh_mo.F... -Compiling ccsd_2pdm_pphp_mo.F... -Compiling ccsd_2pdm_pppp_mo.F... -Compiling zvec_x_a_a.F... -Compiling zvec_x_a_b_a.F... -Compiling zvec_x_a_b_b.F... -Compiling zvec_x_a_c_a.F... -Compiling zvec_x_a_c_b.F... -Compiling zvec_x_a_d.F... -Compiling zvec_x_a_e_a.F... -Compiling zvec_x_a_e_b.F... -Compiling zvec_x_a_f_a.F... -Compiling zvec_x_a_f_b.F... -Compiling zvec_x_b_a_a.F... -Compiling zvec_x_b_a_b.F... -Compiling zvec_x_b_b_a.F... -Compiling zvec_x_b_b_b.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce' -Compiling zvec_x_b_c.F... -Compiling zvec_x_b_d_a.F... -Compiling zvec_x_b_d_b.F... -Compiling zvec_x_b_e_a.F... -Compiling zvec_x_b_e_b.F... -Compiling zvec_x_b_f.F... -Compiling zvec_x_c_a.F... -Compiling zvec_x_c_b.F... -Compiling ccsd_zvec.F... -Compiling wdm_hh_mo_a.F... -Compiling wdm_hh_mo_b_a_a.F... -Compiling wdm_hh_mo_b_a_b.F... -Compiling wdm_hh_mo_b_b_a.F... -Compiling wdm_hh_mo_b_b_b.F... -Compiling wdm_hh_mo_c_a.F... -Compiling wdm_hh_mo_c_b_a.F... -Compiling wdm_hh_mo_c_b_b.F... -Compiling wdm_hh_mo_c_c_a.F... -Compiling wdm_hh_mo_c_c_b.F... -Compiling wdm_hh_mo_c_d.F... -Compiling wdm_hh_mo_c_e_a.F... -Compiling wdm_hh_mo_c_e_b.F... -Compiling wdm_hh_mo_c_f_a.F... -Compiling wdm_hh_mo_c_f_b.F... -Compiling wdm_hh_mo_d.F... -Compiling wdm_hp_mo_b_a_a.F... -Compiling wdm_hp_mo_a.F... -Compiling wdm_hp_mo_b_a_b.F... -Compiling wdm_hp_mo_b_b_a.F... -Compiling wdm_hp_mo_b_b_b.F... -Compiling wdm_hp_mo_b_c.F... -Compiling wdm_hp_mo_b_d_a.F... -Compiling wdm_hp_mo_b_d_b.F... -Compiling wdm_hp_mo_b_e_a.F... -Compiling wdm_hp_mo_b_e_b.F... -Compiling wdm_hp_mo_b_f.F... -Compiling wdm_hp_mo_c.F... -Compiling wdm_pp_mo_a.F... -Compiling wdm_pp_mo_b_a_a.F... -Compiling wdm_pp_mo_b_a_b.F... -Compiling wdm_pp_mo_b_b_a.F... -Compiling wdm_pp_mo_b_b_b.F... -Compiling wdm_pp_mo_b_c.F... -Compiling wdm_pp_mo_b_d_a.F... -Compiling wdm_pp_mo_b_d_b.F... -Compiling wdm_pp_mo_b_e_a.F... -Compiling wdm_pp_mo_b_e_b.F... -Compiling wdm_pp_mo_b_f.F... -Compiling tce_ccsd_1prdm.F... -Compiling tce_grad_tidy.F... -Compiling tce_dens_hhhh_offset.F... -Compiling tce_dens_hhhp_offset.F... -Compiling tce_dens_hhpp_offset.F... -Compiling tce_dens_hphh_offset.F... -Compiling tce_dens_hphp_offset.F... -Compiling tce_dens_hppp_offset.F... -Compiling tce_dens_pphh_offset.F... -Compiling tce_dens_pphp_offset.F... -Compiling tce_dens_pppp_offset.F... -Compiling tce_zvec_x1_offset.F... -Compiling tce_2pdm_offset.F... -Compiling put_2pdm_hhhh.F... -Compiling put_2pdm_hhhp.F... -Compiling put_2pdm_hhpp.F... -Compiling put_2pdm_hphh.F... -Compiling put_2pdm_hphp.F... -Compiling put_2pdm_hppp.F... -Compiling put_2pdm_pphh.F... -Compiling put_2pdm_pphp.F... -Compiling put_2pdm_pppp.F... -Compiling tce_1pdm_offset.F... -Compiling put_1pdm_hh.F... -Compiling put_1pdm_hp.F... -Compiling put_1pdm_ph.F... -Compiling put_1pdm_ph_2.F... -Compiling put_1pdm_pp.F... -Compiling put_1pwdm_hp.F... -Compiling btrans1.F... -Compiling ao_tiles.F... -Compiling ao_1prdm_write.F... -Compiling tce_gradients_doit.F... -Compiling tce_grad_force.F... -Compiling tce_grad1.F... -Compiling tce_grad2.F... -Compiling sym_2pdm_ao.F... -Compiling btrans2.F... -Compiling eomccsd_energy.F... -Compiling eomccsd_left.F... -Compiling eomccsd_gradients.F... -tce_grad_force.F:202:63: - - 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 201 | $ ocdfit = .false. - 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling eomccsd_1pdm_hh_mo.F... -Compiling eomccsd_1pdm_pp_mo.F... -Compiling tce_eomccsd_1prdm.F... -Compiling eomccsd_2pdm_hhhh_mo.F... -Compiling eomccsd_2pdm_hhhp_mo.F... -Compiling eomccsd_2pdm_hhpp_mo.F... -Compiling eomccsd_2pdm_hphh_mo.F... -Compiling eomccsd_2pdm_hphp_mo.F... -Compiling eomccsd_2pdm_hppp_mo.F... -Compiling eomccsd_2pdm_pphh_mo.F... -Compiling eomccsd_2pdm_pphp_mo.F... -Compiling eomccsd_2pdm_pppp_mo.F... -Compiling eomccsd_z1.F... -Compiling eomccsd_z2.F... -Compiling eomccsd_2pdm_pphh_zvec_mo.F... -Compiling eomccsd_1pdm_hp_mo.F... -Compiling eomccsd_1pdm_ph_mo.F... -Compiling eomccsd_x1_grad.F... -Compiling eomccsd_x2_grad.F... -Compiling tce_eom_xdiagon_grad.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/gradients' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/gradients' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a tce_gradient.o ccsd_energy.o ccsd_left.o ccsd_gradient.o ccsd_1pdm_hh_mo.o ccsd_1pdm_pp_mo.o ccsd_1pdm_hp_mo.o ccsd_1pdm_ph_mo.o ccsd_2pdm_hhhh_mo.o ccsd_2pdm_hhhp_mo.o ccsd_2pdm_hhpp_mo.o ccsd_2pdm_hphh_mo.o ccsd_2pdm_hphp_mo.o ccsd_2pdm_hppp_mo.o ccsd_2pdm_pphh_mo.o ccsd_2pdm_pphp_mo.o ccsd_2pdm_pppp_mo.o zvec_x_a_a.o zvec_x_a_b_a.o zvec_x_a_b_b.o zvec_x_a_c_a.o zvec_x_a_c_b.o zvec_x_a_d.o zvec_x_a_e_a.o zvec_x_a_e_b.o zvec_x_a_f_a.o zvec_x_a_f_b.o zvec_x_b_a_a.o zvec_x_b_a_b.o zvec_x_b_b_a.o zvec_x_b_b_b.o zvec_x_b_c.o zvec_x_b_d_a.o zvec_x_b_d_b.o zvec_x_b_e_a.o zvec_x_b_e_b.o zvec_x_b_f.o zvec_x_c_a.o zvec_x_c_b.o ccsd_zvec.o wdm_hh_mo_a.o wdm_hh_mo_b_a_a.o wdm_hh_mo_b_a_b.o wdm_hh_mo_b_b_a.o wdm_hh_mo_b_b_b.o wdm_hh_mo_c_a.o wdm_hh_mo_c_b_a.o wdm_hh_mo_c_b_b.o wdm_hh_mo_c_c_a.o wdm_hh_mo_c_c_b.o wdm_hh_mo_c_d.o wdm_hh_mo_c_e_a.o wdm_hh_mo_c_e_b.o wdm_hh_mo_c_f_a.o wdm_hh_mo_c_f_b.o wdm_hh_mo_d.o wdm_hp_mo_a.o wdm_hp_mo_b_a_a.o wdm_hp_mo_b_a_b.o wdm_hp_mo_b_b_a.o wdm_hp_mo_b_b_b.o wdm_hp_mo_b_c.o wdm_hp_mo_b_d_a.o wdm_hp_mo_b_d_b.o wdm_hp_mo_b_e_a.o wdm_hp_mo_b_e_b.o wdm_hp_mo_b_f.o wdm_hp_mo_c.o wdm_pp_mo_a.o wdm_pp_mo_b_a_a.o wdm_pp_mo_b_a_b.o wdm_pp_mo_b_b_a.o wdm_pp_mo_b_b_b.o wdm_pp_mo_b_c.o wdm_pp_mo_b_d_a.o wdm_pp_mo_b_d_b.o wdm_pp_mo_b_e_a.o wdm_pp_mo_b_e_b.o wdm_pp_mo_b_f.o tce_grad_tidy.o tce_ccsd_1prdm.o tce_dens_hhhh_offset.o tce_dens_hhhp_offset.o tce_dens_hhpp_offset.o tce_dens_hphh_offset.o tce_dens_hphp_offset.o tce_dens_hppp_offset.o tce_dens_pphh_offset.o tce_dens_pphp_offset.o tce_dens_pppp_offset.o tce_zvec_x1_offset.o tce_2pdm_offset.o put_2pdm_hhhh.o put_2pdm_hhhp.o put_2pdm_hhpp.o put_2pdm_hphh.o put_2pdm_hphp.o put_2pdm_hppp.o put_2pdm_pphh.o put_2pdm_pphp.o put_2pdm_pppp.o tce_1pdm_offset.o put_1pdm_hh.o put_1pdm_hp.o put_1pdm_ph.o put_1pdm_ph_2.o put_1pdm_pp.o put_1pwdm_hp.o ao_tiles.o btrans1.o ao_1prdm_write.o tce_gradients_doit.o tce_grad_force.o tce_grad1.o tce_grad2.o sym_2pdm_ao.o btrans2.o eomccsd_energy.o eomccsd_left.o eomccsd_gradients.o eomccsd_1pdm_hh_mo.o eomccsd_1pdm_pp_mo.o tce_eomccsd_1prdm.o eomccsd_2pdm_hhhh_mo.o eomccsd_2pdm_hhhp_mo.o eomccsd_2pdm_hhpp_mo.o eomccsd_2pdm_hphh_mo.o eomccsd_2pdm_hphp_mo.o eomccsd_2pdm_hppp_mo.o eomccsd_2pdm_pphh_mo.o eomccsd_2pdm_pphp_mo.o eomccsd_2pdm_pppp_mo.o eomccsd_z1.o eomccsd_z2.o eomccsd_2pdm_pphh_zvec_mo.o eomccsd_1pdm_hp_mo.o eomccsd_1pdm_ph_mo.o eomccsd_x1_grad.o eomccsd_x2_grad.o tce_eom_xdiagon_grad.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/gradients' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/gradients' -Making all in ccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd' -Compiling ccsd_e.F... -Compiling ccsd_t1.F... -Compiling ccsd_t2.F... -Compiling cc2_t2.F... -Compiling cc2_t1.F... -Compiling ccsd_1prdm.F... -Compiling ccsd_1prdm_hp.F... -Compiling ccsd_1prdm_hh.F... -Compiling ccsd_1prdm_ph.F... -Compiling ccsd_1prdm_pp.F... -Compiling icsd_t1.F... -Compiling icsd_t2.F... -Compiling ccsd_kernels.F... -Compiling ccsd_t2_7.F... -Compiling ccsd_t2_8.F... -Compiling tce_1b_dens_print.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a ccsd_e.o ccsd_t1.o ccsd_t2.o cc2_t1.o cc2_t2.o ccsd_1prdm.o ccsd_1prdm_hh.o ccsd_1prdm_hp.o ccsd_1prdm_ph.o ccsd_1prdm_pp.o icsd_t1.o icsd_t2.o ccsd_kernels.o ccsd_t2_7.o ccsd_t2_8.o tce_1b_dens_print.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd' -Making all in ccsd_lambda -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_lambda' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_lambda' -Compiling ccsd_lambda1_1.F... -Compiling ccsd_lambda1_2.F... -Compiling ccsd_lambda2.F... -Compiling ccsd_density1.F... -Compiling ccsd_lambda1_mod.F... -ccsd_lambda1_mod.F:5436:72: - - 5436 | &+nvab) * (h6b_2 - 1))))) - | 1 -Warning: Missing actual argument for argument '_formal_44' at (1) -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_lambda' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_lambda' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a ccsd_lambda1_1.o ccsd_lambda1_2.o ccsd_lambda2.o ccsd_density1.o ccsd_lambda1_mod.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_lambda' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_lambda' -Making all in eomccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd' -Compiling eomccsd_x1.F... -Compiling eomccsd_x2.F... -Compiling eomccsd_y1.F... -Compiling eomccsd_density1.F... -Compiling eomccsd_y2.F... -Compiling eomccsd_denominator.F... -Compiling cc2_x1.F... -Compiling eomccsd_1prdm.F... -Compiling cc2_x2.F... -Compiling eomccsd_1prdm_hp.F... -Compiling eomccsd_1prdm_hh.F... -Compiling eomccsd_1prdm_ph.F... -Compiling eomccsd_1prdm_pp.F... -Compiling eomccsd_x1_old.F... -Compiling eomccsd_x2_old.F... -Compiling eomicsd_x1.F... -Compiling eomicsd_x2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a eomccsd_x1.o eomccsd_x2.o eomccsd_y1.o eomccsd_y2.o eomccsd_density1.o eomccsd_denominator.o cc2_x1.o cc2_x2.o eomccsd_1prdm.o eomccsd_1prdm_hh.o eomccsd_1prdm_hp.o eomccsd_1prdm_ph.o eomccsd_1prdm_pp.o eomccsd_x1_old.o eomccsd_x2_old.o eomicsd_x1.o eomicsd_x2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd' -Making all in ccsd_t -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_t' -Compiling cr_ccsd_t.F... -Compiling lr_ccsd_t.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_t' -cr_ccsd_t.F:79:72: - - 79 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_ccsd_t.F:33:15: - - 33 | integer k_right,l_right - | ^~~~~~~ -note: 'k_right' declared here -cr_ccsd_t.F:82:72: - - 82 | 2 l_i1_offset_3,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den' is used uninitialized [-Wuninitialized] -cr_ccsd_t.F:32:15: - - 32 | integer k_den,l_den - | ^~~~~ -note: 'k_den' declared here -Compiling ccsd_t.F... -Compiling ccsd_t_doubles.F... -Compiling ccsd_t_singles.F... -Compiling lambda_ccsd_t_left.F... -Compiling lambda_ccsd_t.F... -Compiling ccsd_t_doubles_l.F... -Compiling ccsd_t_singles_l.F... -Compiling ccsd2_t.F... -Compiling ccsd2_t_left.F... -Compiling ccsd2_q_left.F... -Compiling ccsd2_q.F... -Compiling ccsd2_q_right.F... -ccsd2_q.F:55:72: - - 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_q.F:32:15: - - 32 | integer k_right,l_right - | ^~~~~~~ -note: 'k_right' declared here -Compiling ccsdt2_q.F... -ccsd2_t.F:75:72: - - 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_t.F:35:15: - - 35 | integer k_right,l_right - | ^~~~~~~ -note: 'k_right' declared here -ccsd2_t.F:80:72: - - 80 | 4 l_i1_offset_5,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_t.F:36:15: - - 36 | integer k_left,l_left - | ^~~~~~ -note: 'k_left' declared here -Compiling ccsdt2_q_left.F... -ccsd2_q.F:58:72: - - 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_q.F:33:15: - - 33 | integer k_left,l_left - | ^~~~~~ -note: 'k_left' declared here -Compiling ccsdt2_q_right.F... -ccsdt2_q.F:77:72: - - 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:42:15: - - 42 | integer k_right,l_right - | ^~~~~~~ -note: 'k_right' declared here -Compiling cr_ccsd_t_D.F... -ccsdt2_q.F:83:72: - - 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:43:15: - - 43 | integer k_left,l_left - | ^~~~~~ -note: 'k_left' declared here -Compiling cr_ccsd_t_E.F... -Compiling cr_ccsd_t_N.F... -Compiling lr_ccsd_tq.F... -Compiling cr_qcisd_t.F... -Compiling m2_dot_m1t1.F... -Compiling ccsd_t_restart.F... -ccsd_t_restart.F:82:21: - - 59 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 82 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_t_restart.F:87:23: - - 62 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 87 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_t_6dts.F... -cr_qcisd_t.F:260:72: - - 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right_3' is used uninitialized [-Wuninitialized] -cr_qcisd_t.F:221:15: - - 221 | integer k_right_3,l_right_3 - | ^~~~~~~~~ -note: 'k_right_3' declared here -cr_qcisd_t.F:263:72: - - 263 | 2 l_i1_offset_3,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_denom' is used uninitialized [-Wuninitialized] -cr_qcisd_t.F:222:15: - - 222 | integer k_denom,l_denom - | ^~~~~~~ -note: 'k_denom' declared here -Compiling ccsd_t_singles_l_6dts.F... -Compiling ccsd_t_doubles_l_6dts.F... -Compiling ccsd_t_dts_kernels_omp.F... -Compiling ccsd_t_transpose.F... -Compiling offl_ccsd_t_doubles_l.F... -Compiling ccsd_t_kernels_omp.F... -Compiling tce_hashnsort.F... -Compiling ccsd_t_pstat.F... -Compiling ccsd_t_dot.F... -Compiling ccsd_t_neword.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_t' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_t' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a cr_ccsd_t.o lr_ccsd_t.o ccsd_t.o ccsd_t_doubles.o ccsd_t_singles.o lambda_ccsd_t.o lambda_ccsd_t_left.o ccsd_t_doubles_l.o ccsd_t_singles_l.o ccsd2_t.o ccsd2_t_left.o ccsd2_q.o ccsd2_q_left.o ccsd2_q_right.o ccsdt2_q.o ccsdt2_q_left.o ccsdt2_q_right.o cr_ccsd_t_D.o cr_ccsd_t_E.o cr_ccsd_t_N.o lr_ccsd_tq.o cr_qcisd_t.o m2_dot_m1t1.o ccsd_t_restart.o ccsd_t_6dts.o ccsd_t_singles_l_6dts.o ccsd_t_doubles_l_6dts.o ccsd_t_dts_kernels_omp.o ccsd_t_transpose.o offl_ccsd_t_doubles_l.o ccsd_t_kernels_omp.o tce_hashnsort.o ccsd_t_pstat.o ccsd_t_dot.o ccsd_t_neword.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_t' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_t' -Making all in cr-eomccsd_t -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr-eomccsd_t' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr-eomccsd_t' -Compiling c1_c1.F... -Compiling c2_c2.F... -Compiling cr_eomccsd_t.F... -Compiling cr_eomccsd_t_gr.F... -Compiling t2t12.F... -Compiling nr0.F... -Compiling c1excit2.F... -Compiling c2excit2.F... -Compiling cr_s_m3.F... -Compiling cr_eomccsd_t_n2.F... -Compiling cr_eomccsd_t_n2_1.F... -Compiling q3rexpt2.F... -Compiling cr_eomccsd_t_n2_1_1.F... -cr_eomccsd_t_gr.F:143:72: - - 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right1' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_gr.F:64:15: - - 64 | integer k_right1,l_right1 !r0*M3(T1,T2) - | ^~~~~~~~ -note: 'k_right1' declared here -cr_eomccsd_t_gr.F:153:72: - - 153 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den0' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_gr.F:66:15: - - 66 | integer k_den0,l_den0 - | ^~~~~~ -note: 'k_den0' declared here -cr_eomccsd_t.F:265:72: - - 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t.F:83:15: - - 83 | integer k_right,l_right !r0*M3(T1,T2) - | ^~~~~~~ -note: 'k_right' declared here -cr_eomccsd_t.F:279:72: - - 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t.F:85:15: - - 85 | integer k_left,l_left - | ^~~~~~ -note: 'k_left' declared here -Compiling offset_cr_eomccsd_t_n2_1_1.F... -Compiling cr_eomccsd_t_n2_1_1_1.F... -Compiling offset_cr_eomccsd_t_n2_1_1_1.F... -Compiling cr_eomccsd_t_n2_1_1_2.F... -Compiling cr_eomccsd_t_n2_1_1_2_1.F... -Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... -Compiling cr_eomccsd_t_n2_1_1_2_2.F... -Compiling cr_eomccsd_t_n2_1_1_3.F... -Compiling cr_eomccsd_t_n2_1_2.F... -Compiling cr_eomccsd_t_n2_1_3.F... -Compiling cr_eomccsd_t_n2_1_3_1.F... -Compiling offset_cr_eomccsd_t_n2_1_3_1.F... -Compiling cr_eomccsd_t_n2_1_3_2.F... -Compiling cr_eomccsd_t_n2_1_3_2_1.F... -Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... -Compiling cr_eomccsd_t_n2_1_3_3.F... -Compiling cr_eomccsd_t_n2_1_4.F... -Compiling cr_eomccsd_t_n2_1_4_1.F... -Compiling offset_cr_eomccsd_t_n2_1_4_1.F... -Compiling cr_eomccsd_t_n2_1_5.F... -Compiling cr_eomccsd_t_n2_1_5_1.F... -Compiling offset_cr_eomccsd_t_n2_1_5_1.F... -Compiling cr_eomccsd_t_n2_1_6.F... -Compiling cr_eomccsd_t_n2_1_6_1.F... -Compiling offset_cr_eomccsd_t_n2_1_6_1.F... -Compiling cr_eomccsd_t_n2_1_7.F... -Compiling cr_eomccsd_t_n2_1_7_1.F... -Compiling offset_cr_eomccsd_t_n2_1_7_1.F... -Compiling cr_eomccsd_t_n2_1_7_2.F... -Compiling cr_eomccsd_t_n2_1_8.F... -Compiling cr_eomccsd_t_n2_1_8_1.F... -Compiling offset_cr_eomccsd_t_n2_1_8_1.F... -Compiling cr_eomccsd_t_n2_1_8_2.F... -Compiling cr_eomccsd_t_n2_1_9.F... -Compiling cr_eomccsd_t_n2_2_1.F... -Compiling cr_eomccsd_t_n2_2.F... -Compiling offset_cr_eomccsd_t_n2_2_1.F... -Compiling cr_eomccsd_t_n2_2_1_1.F... -Compiling offset_cr_eomccsd_t_n2_2_1_1.F... -Compiling cr_eomccsd_t_n2_2_1_2.F... -Compiling cr_eomccsd_t_n2_2_1_3.F... -Compiling cr_eomccsd_t_n2_2_1_4.F... -Compiling cr_eomccsd_t_n2_3.F... -Compiling cr_eomccsd_t_n2_3_1.F... -Compiling offset_cr_eomccsd_t_n2_3_1.F... -Compiling cr_eomccsd_t_n2_3_2.F... -Compiling cr_eomccsd_t_n2_3_2_1.F... -Compiling offset_cr_eomccsd_t_n2_3_2_1.F... -Compiling cr_eomccsd_t_n2_3_3.F... -Compiling cr_eomccsd_t_n2_3_3_1.F... -Compiling offset_cr_eomccsd_t_n2_3_3_1.F... -Compiling cr_eomccsd_t_n2_3_3_2.F... -Compiling cr_eomccsd_t_n2_3_4.F... -Compiling cr_eomccsd_t_n2_4.F... -Compiling cr_eomccsd_t_n2_4_1.F... -Compiling offset_cr_eomccsd_t_n2_4_1.F... -Compiling cr_eomccsd_t_n2_4_1_1.F... -Compiling offset_cr_eomccsd_t_n2_4_1_1.F... -Compiling cr_eomccsd_t_n2_4_1_2.F... -Compiling cr_eomccsd_t_n2_4_1_2_1.F... -Compiling offset_cr_eomccsd_t_n2_4_1_2_1.F... -Compiling cr_eomccsd_t_n2_4_1_3.F... -Compiling cr_eomccsd_t_n2_4_1_3_1.F... -Compiling offset_cr_eomccsd_t_n2_4_1_3_1.F... -Compiling cr_eomccsd_t_n2_4_1_4.F... -Compiling offset_cr_eomccsd_t_n2_4_2_1.F... -Compiling cr_eomccsd_t_n2_4_2.F... -Compiling cr_eomccsd_t_n2_4_2_1.F... -Compiling cr_eomccsd_t_n2_4_2_2.F... -Compiling cr_eomccsd_t_n2_4_2_2_1.F... -Compiling offset_cr_eomccsd_t_n2_4_2_2_1.F... -Compiling cr_eomccsd_t_n2_4_2_2_2.F... -Compiling cr_eomccsd_t_n2_4_2_3.F... -Compiling cr_eomccsd_t_n2_4_2_4.F... -Compiling cr_eomccsd_t_n2_5.F... -Compiling cr_eomccsd_t_n2_5_1.F... -Compiling offset_cr_eomccsd_t_n2_5_1.F... -Compiling cr_eomccsd_t_n2_5_2.F... -Compiling cr_eomccsd_t_n2_5_2_1.F... -Compiling offset_cr_eomccsd_t_n2_5_2_1.F... -Compiling cr_eomccsd_t_n2_5_2_2_1.F... -Compiling cr_eomccsd_t_n2_5_2_2.F... -Compiling offset_cr_eomccsd_t_n2_5_2_2_1.F... -Compiling cr_eomccsd_t_n2_5_2_2_2.F... -Compiling cr_eomccsd_t_n2_5_2_3.F... -Compiling cr_eomccsd_t_n2_5_3.F... -Compiling cr_eomccsd_t_n2_5_3_1.F... -Compiling offset_cr_eomccsd_t_n2_5_3_1.F... -Compiling cr_eomccsd_t_n2_5_3_2.F... -Compiling cr_eomccsd_t_n2_5_4.F... -Compiling cr_eomccsd_t_n2_5_4_1.F... -Compiling offset_cr_eomccsd_t_n2_5_4_1.F... -Compiling cr_eomccsd_t_n2_5_4_2.F... -Compiling cr_eomccsd_t_n2_5_5.F... -Compiling cr_eomccsd_t_n2_5_5_1.F... -Compiling offset_cr_eomccsd_t_n2_5_5_1.F... -Compiling cr_eomccsd_t_n2_5_5_2.F... -Compiling cr_eomccsd_t_n2_5_6.F... -Compiling cr_eomccsd_t_n2_6.F... -Compiling cr_eomccsd_t_n2_6_1.F... -Compiling offset_cr_eomccsd_t_n2_6_1.F... -Compiling cr_eomccsd_t_n2_6_2.F... -Compiling cr_eomccsd_t_n2_6_3.F... -Compiling cr_eomccsd_t_n2_6_3_1.F... -Compiling offset_cr_eomccsd_t_n2_6_3_1.F... -Compiling cr_eomccsd_t_n2_6_3_2.F... -Compiling cr_eomccsd_t_n2_6_4.F... -Compiling creomccsd_t_n2_mem.F... -Compiling q3rexpt2_6dts.F... -Compiling creomccsd_t_n2_mem_6dts.F... -Compiling cr_eomccsd_t_6dts.F... -Compiling cr_ccsd_t_N_6dts.F... -Compiling cr_ccsd_t_E_6dts.F... -Compiling cr_eomccsd_t_6dts_d4d5_parallel.F... -cr_eomccsd_t_6dts.F:280:72: - - 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:95:15: - - 95 | integer k_right,l_right !r0*M3(T1,T2) - | ^~~~~~~ -note: 'k_right' declared here -cr_eomccsd_t_6dts.F:294:72: - - 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:97:15: - - 97 | integer k_left,l_left - | ^~~~~~ -note: 'k_left' declared here -cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: - - 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:91:15: - - 91 | integer k_right,l_right !r0*M3(T1,T2) - | ^~~~~~~ -note: 'k_right' declared here -cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: - - 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:93:15: - - 93 | integer k_left,l_left - | ^~~~~~ -note: 'k_left' declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr-eomccsd_t' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr-eomccsd_t' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a c1_c1.o c2_c2.o cr_eomccsd_t.o cr_eomccsd_t_gr.o t2t12.o nr0.o c1excit2.o c2excit2.o q3rexpt2.o cr_s_m3.o cr_eomccsd_t_n2.o cr_eomccsd_t_n2_1.o cr_eomccsd_t_n2_1_1.o offset_cr_eomccsd_t_n2_1_1.o cr_eomccsd_t_n2_1_1_1.o offset_cr_eomccsd_t_n2_1_1_1.o cr_eomccsd_t_n2_1_1_2.o cr_eomccsd_t_n2_1_1_2_1.o offset_cr_eomccsd_t_n2_1_1_2_1.o cr_eomccsd_t_n2_1_1_2_2.o cr_eomccsd_t_n2_1_1_3.o cr_eomccsd_t_n2_1_2.o cr_eomccsd_t_n2_1_3.o cr_eomccsd_t_n2_1_3_1.o offset_cr_eomccsd_t_n2_1_3_1.o cr_eomccsd_t_n2_1_3_2.o cr_eomccsd_t_n2_1_3_2_1.o offset_cr_eomccsd_t_n2_1_3_2_1.o cr_eomccsd_t_n2_1_3_3.o cr_eomccsd_t_n2_1_4.o cr_eomccsd_t_n2_1_4_1.o offset_cr_eomccsd_t_n2_1_4_1.o cr_eomccsd_t_n2_1_5.o cr_eomccsd_t_n2_1_5_1.o offset_cr_eomccsd_t_n2_1_5_1.o cr_eomccsd_t_n2_1_6.o cr_eomccsd_t_n2_1_6_1.o offset_cr_eomccsd_t_n2_1_6_1.o cr_eomccsd_t_n2_1_7.o cr_eomccsd_t_n2_1_7_1.o offset_cr_eomccsd_t_n2_1_7_1.o cr_eomccsd_t_n2_1_7_2.o cr_eomccsd_t_n2_1_8.o cr_eomccsd_t_n2_1_8_1.o offset_cr_eomccsd_t_n2_1_8_1.o cr_eomccsd_t_n2_1_8_2.o cr_eomccsd_t_n2_1_9.o cr_eomccsd_t_n2_2.o cr_eomccsd_t_n2_2_1.o offset_cr_eomccsd_t_n2_2_1.o cr_eomccsd_t_n2_2_1_1.o offset_cr_eomccsd_t_n2_2_1_1.o cr_eomccsd_t_n2_2_1_2.o cr_eomccsd_t_n2_2_1_3.o cr_eomccsd_t_n2_2_1_4.o cr_eomccsd_t_n2_3.o cr_eomccsd_t_n2_3_1.o offset_cr_eomccsd_t_n2_3_1.o cr_eomccsd_t_n2_3_2.o cr_eomccsd_t_n2_3_2_1.o offset_cr_eomccsd_t_n2_3_2_1.o cr_eomccsd_t_n2_3_3.o cr_eomccsd_t_n2_3_3_1.o offset_cr_eomccsd_t_n2_3_3_1.o cr_eomccsd_t_n2_3_3_2.o cr_eomccsd_t_n2_3_4.o cr_eomccsd_t_n2_4.o cr_eomccsd_t_n2_4_1.o offset_cr_eomccsd_t_n2_4_1.o cr_eomccsd_t_n2_4_1_1.o offset_cr_eomccsd_t_n2_4_1_1.o cr_eomccsd_t_n2_4_1_2.o cr_eomccsd_t_n2_4_1_2_1.o offset_cr_eomccsd_t_n2_4_1_2_1.o cr_eomccsd_t_n2_4_1_3.o cr_eomccsd_t_n2_4_1_3_1.o offset_cr_eomccsd_t_n2_4_1_3_1.o cr_eomccsd_t_n2_4_1_4.o cr_eomccsd_t_n2_4_2.o cr_eomccsd_t_n2_4_2_1.o offset_cr_eomccsd_t_n2_4_2_1.o cr_eomccsd_t_n2_4_2_2.o cr_eomccsd_t_n2_4_2_2_1.o offset_cr_eomccsd_t_n2_4_2_2_1.o cr_eomccsd_t_n2_4_2_2_2.o cr_eomccsd_t_n2_4_2_3.o cr_eomccsd_t_n2_4_2_4.o cr_eomccsd_t_n2_5.o cr_eomccsd_t_n2_5_1.o offset_cr_eomccsd_t_n2_5_1.o cr_eomccsd_t_n2_5_2.o cr_eomccsd_t_n2_5_2_1.o offset_cr_eomccsd_t_n2_5_2_1.o cr_eomccsd_t_n2_5_2_2.o cr_eomccsd_t_n2_5_2_2_1.o offset_cr_eomccsd_t_n2_5_2_2_1.o cr_eomccsd_t_n2_5_2_2_2.o cr_eomccsd_t_n2_5_2_3.o cr_eomccsd_t_n2_5_3.o cr_eomccsd_t_n2_5_3_1.o offset_cr_eomccsd_t_n2_5_3_1.o cr_eomccsd_t_n2_5_3_2.o cr_eomccsd_t_n2_5_4.o cr_eomccsd_t_n2_5_4_1.o offset_cr_eomccsd_t_n2_5_4_1.o cr_eomccsd_t_n2_5_4_2.o cr_eomccsd_t_n2_5_5.o cr_eomccsd_t_n2_5_5_1.o offset_cr_eomccsd_t_n2_5_5_1.o cr_eomccsd_t_n2_5_5_2.o cr_eomccsd_t_n2_5_6.o cr_eomccsd_t_n2_6.o cr_eomccsd_t_n2_6_1.o offset_cr_eomccsd_t_n2_6_1.o cr_eomccsd_t_n2_6_2.o cr_eomccsd_t_n2_6_3.o cr_eomccsd_t_n2_6_3_1.o offset_cr_eomccsd_t_n2_6_3_1.o cr_eomccsd_t_n2_6_3_2.o cr_eomccsd_t_n2_6_4.o creomccsd_t_n2_mem.o q3rexpt2_6dts.o creomccsd_t_n2_mem_6dts.o cr_eomccsd_t_6dts.o cr_ccsd_t_N_6dts.o cr_ccsd_t_E_6dts.o cr_eomccsd_t_6dts_d4d5_parallel.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr-eomccsd_t' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr-eomccsd_t' -Making all in lrh -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lrh' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lrh' -Compiling tce_loc_j1.F... -Compiling tce_loc_j2.F... -tce_loc_j2.F:104:72: - - 104 | ih4alpha=int_mb(k_offset+h4alpha-1)+h4 - | ^ -Warning: 'h4alpha' may be used uninitialized [-Wmaybe-uninitialized] -tce_loc_j2.F:49:15: - - 49 | integer h4alpha - | ^~~~~~~ -note: 'h4alpha' was declared here -tce_loc_j2.F:103:72: - - 103 | ip2alpha=int_mb(k_offset+p2alpha-1)+p2 - | ^ -Warning: 'p2alpha' may be used uninitialized [-Wmaybe-uninitialized] -tce_loc_j2.F:48:15: - - 48 | integer p2alpha - | ^~~~~~~ -note: 'p2alpha' was declared here -tce_loc_j2.F:102:43: - - 102 | if(restricted.and.(spin_sum.eq.6)) then - | ^ -Warning: 'spin_sum' may be used uninitialized [-Wmaybe-uninitialized] -tce_loc_j2.F:47:15: - - 47 | integer spin_sum,spin_suml - | ^~~~~~~~ -note: 'spin_sum' was declared here -tce_loc_j2.F:159:41: - - 159 | 1 (ih4alpha.eq.iha3).or.(ih4alpha.eq.iha4)) THEN - | ^ -Warning: 'ih4alpha' may be used uninitialized [-Wmaybe-uninitialized] -tce_loc_j2.F:51:15: - - 51 | integer ih4alpha - | ^~~~~~~~ -note: 'ih4alpha' was declared here -tce_loc_j2.F:159:41: - - 159 | 1 (ih4alpha.eq.iha3).or.(ih4alpha.eq.iha4)) THEN - | ^ -Warning: 'ip2alpha' may be used uninitialized [-Wmaybe-uninitialized] -tce_loc_j2.F:50:15: - - 50 | integer ip2alpha - | ^~~~~~~~ -note: 'ip2alpha' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lrh' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lrh' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a tce_loc_j1.o tce_loc_j2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lrh' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lrh' -Making all in emb -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/emb' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/emb' -Compiling c1v.F... -Compiling c2vt1_s.F... -Compiling emb1.F... -Compiling emb2.F... -emb2.F:295:72: - - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:82:15: - - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) - | ^~~~~~~~ -note: 'k_right1' declared here -emb2.F:308:72: - - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:15: - - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) - | ^~~~~~~~ -note: 'k_right2' declared here -emb2.F:317:72: - - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:15: - - 81 | integer k_den,l_den - | ^~~~~ -note: 'k_den' declared here -emb2.F:313:72: - - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:92:15: - - 92 | integer k_den0,l_den0 - | ^~~~~~ -note: 'k_den0' declared here -emb2.F:326:72: - - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:15: - - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe - | ^~~~~~ -note: 'k_c2vs' declared here -emb2.F:341:72: - - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:21: - - 131 | integer l_c1v,k_c1v - | ^~~~~ -note: 'k_c1v' declared here -emb1.F:288:72: - - 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:80:15: - - 80 | integer k_right1,l_right1 !r0*M3(T1,T2) - | ^~~~~~~~ -note: 'k_right1' declared here -emb1.F:303:72: - - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:15: - - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) - | ^~~~~~~~ -note: 'k_right2' declared here -emb1.F:312:72: - - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:79:15: - - 79 | integer k_den,l_den - | ^~~~~ -note: 'k_den' declared here -emb1.F:308:72: - - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:89:15: - - 89 | integer k_den0,l_den0 - | ^~~~~~ -note: 'k_den0' declared here -emb1.F:321:72: - - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:15: - - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe - | ^~~~~~ -note: 'k_c2vs' declared here -emb1.F:336:72: - - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:21: - - 128 | integer l_c1v,k_c1v - | ^~~~~ -note: 'k_c1v' declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/emb' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/emb' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a c1v.o c2vt1_s.o emb1.o emb2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/emb' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/emb' -Making all in ccd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccd' -Compiling ccd_e.F... -Compiling ccd_t2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a ccd_e.o ccd_t2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccd' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccd' -Making all in lccd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccd' -Compiling lccd_e.F... -Compiling lccd_t2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a lccd_e.o lccd_t2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccd' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccd' -Making all in lccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccsd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccsd' -Compiling lccsd_e.F... -Compiling lccsd_t1.F... -Compiling lccsd_t2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccsd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a lccsd_e.o lccsd_t1.o lccsd_t2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccsd' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccsd' -Making all in qcisd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/qcisd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/qcisd' -Compiling qcisd_e.F... -Compiling qcisd_t1.F... -Compiling qcisd_t2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/qcisd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/qcisd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a qcisd_e.o qcisd_t1.o qcisd_t2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/qcisd' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/qcisd' -Making all in cc3 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cc3' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cc3' -Compiling cc3_t3.F... -Compiling ccsdt1b_t3.F... -Compiling ccsdt2_t3.F... -Compiling eomccsdt1_x3.F... -Compiling eomcc3_x3.F... -Compiling ccsdt3_t3.F... -Compiling eomccsdt3_x3.F... -Compiling cc3_lambda3.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cc3' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cc3' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a cc3_t3.o ccsdt1b_t3.o ccsdt2_t3.o ccsdt3_t3.o eomccsdt1_x3.o eomcc3_x3.o eomccsdt3_x3.o cc3_lambda3.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cc3' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cc3' -Making all in mbpt1 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt1' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt1' -Compiling mbpt1_t1.F... -Compiling mbpt1_t2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt1' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt1' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a mbpt1_t1.o mbpt1_t2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt1' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt1' -Making all in mbpt2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt2' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt2' -Compiling mbpt2_e.F... -Compiling mbpt2_t1.F... -Compiling mbpt2_t2.F... -Compiling mbpt2_t2_b.F... -Compiling mbpt2_t3.F... -Compiling mbpt2_t1_sd.F... -Compiling mbpt2_t2_sd.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt2' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt2' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a mbpt2_e.o mbpt2_t1.o mbpt2_t2.o mbpt2_t2_b.o mbpt2_t3.o mbpt2_t1_sd.o mbpt2_t2_sd.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt2' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt2' -Making all in mbpt3 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt3' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt3' -Compiling mbpt3_e.F... -Compiling mbpt3_t1.F... -Compiling mbpt3_t2.F... -Compiling mbpt3_t1_sd.F... -Compiling mbpt3_t2_sd.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt3' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt3' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a mbpt3_e.o mbpt3_t1.o mbpt3_t2.o mbpt3_t1_sd.o mbpt3_t2_sd.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt3' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt3' -Making all in mbpt4 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt4' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt4' -Compiling mbpt4_e.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt4' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt4' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a mbpt4_e.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt4' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt4' -Making all in cis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cis' -Compiling cis.F... -Compiling cis_x1.F... -Compiling cis_xdiagon.F... -Compiling cis_xtidy.F... -Compiling cis_xguess.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cis' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a cis.o cis_x1.o cis_xdiagon.o cis_xtidy.o cis_xguess.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cis' -Making all in cisd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisd' -Compiling cisd_c1.F... -Compiling cisd_e.F... -Compiling cisd_c2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a cisd_e.o cisd_c1.o cisd_c2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisd' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisd' -Making all in cisdt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdt' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdt' -Compiling cisdt_e.F... -Compiling cisdt_c1.F... -Compiling cisdt_c2.F... -Compiling cisdt_c3.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdt' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdt' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a cisdt_e.o cisdt_c1.o cisdt_c2.o cisdt_c3.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdt' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdt' -Making all in cisdtq -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdtq' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdtq' -Compiling cisdtq_e.F... -Compiling cisdtq_c1.F... -Compiling cisdtq_c2.F... -Compiling cisdtq_c3.F... -Compiling cisdtq_c4.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdtq' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdtq' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a cisdtq_e.o cisdtq_c1.o cisdtq_c2.o cisdtq_c3.o cisdtq_c4.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdtq' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdtq' -Making all in ccsd_act -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_act' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_act' -Compiling ccsd_ea.F... -Compiling ccsd_t1a.F... -Compiling ccsd_t2a.F... -Compiling activity.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_act' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_act' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a ccsd_ea.o ccsd_t1a.o ccsd_t2a.o activity.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_act' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_act' -Making all in eomccsd_act -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd_act' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd_act' -Compiling eomccsd_x1a.F... -Compiling q2na_hc1.F... -Compiling eomccsd_x2a.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd_act' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd_act' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a eomccsd_x1a.o eomccsd_x2a.o q2na_hc1.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd_act' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd_act' -Making all in cr_eomccsd_t_act -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr_eomccsd_t_act' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr_eomccsd_t_act' -Compiling cr_ccsd_t_E_act.F... -Compiling cr_eomccsd_t_act.F... -Compiling q3rexpt2_act.F... -Compiling cr_ccsd_t_N_act.F... -Compiling creomccsd_t_n2_act_mem.F... -Compiling cr_eomccsd_tasim.F... -Compiling cr_eomt_simac.F... -Compiling ccsd_t_d_act.F... -cr_eomccsd_tasim.F:261:72: - - 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:84:15: - - 84 | integer k_right,l_right - | ^~~~~~~ -note: 'k_right' declared here -cr_eomccsd_tasim.F:267:72: - - 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:86:15: - - 86 | integer k_left,l_left - | ^~~~~~ -note: 'k_left' declared here -cr_eomccsd_t_act.F:253:72: - - 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:84:15: - - 84 | integer k_right,l_right - | ^~~~~~~ -note: 'k_right' declared here -cr_eomccsd_t_act.F:267:72: - - 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:86:15: - - 86 | integer k_left,l_left - | ^~~~~~ -note: 'k_left' declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr_eomccsd_t_act' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr_eomccsd_t_act' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a cr_ccsd_t_E_act.o cr_eomccsd_t_act.o q3rexpt2_act.o cr_ccsd_t_N_act.o creomccsd_t_n2_act_mem.o cr_eomccsd_tasim.o cr_eomt_simac.o ccsd_t_d_act.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr_eomccsd_t_act' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr_eomccsd_t_act' -Making all in sort -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/sort' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/sort' -Compiling tce_sort_4kg.c... -Compiling tce_sort0.F... -Compiling tce_sortacc0.f... -Compiling new_sort2.F... -Compiling new_sort4.F... -Compiling new_sort6.F... -Compiling tce_sort8.F... -Compiling tce_sortacc8.F... -Compiling tce_sort1.f... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/sort' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/sort' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a tce_sort_4kg.o tce_sort0.o tce_sortacc0.o new_sort2.o new_sort4.o new_sort6.o tce_sort8.o tce_sortacc8.o tce_sort1.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/sort' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/sort' -Making all in ducc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ducc' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ducc' -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT map_hcore.F -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT rot_vir.F -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT ducc.F -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT hh.F -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT hp.F -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT pp.F -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT hhhh.F -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT pppp.F -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT hhhp.F -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT ppph.F -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT hhpp.F -gfortran -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -O2 -Wuninitialized -fno-aggressive-loop-optimizations -O3 -fno-tree-dominator-opts -fprefetch-loop-arrays -ftree-vectorize -ffast-math -I. -I../include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DDEBUG_PRINT hphp.F -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ducc' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ducc' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a map_hcore.o rot_vir.o ducc.o hh.o hp.o pp.o hhhh.o pppp.o hhhp.o ppph.o hhpp.o hphp.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ducc' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ducc' -Making all in ucc4 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ucc4' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ucc4' -Compiling ucc4_e_new.F... -Compiling ucc4_t1_new.F... -Compiling ucc4_t2.F... -Compiling ucc4_t2_t2_v_t.F... -Compiling ucc4_t3.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ucc4' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ucc4' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a ucc4_e_new.o ucc4_t1_new.o ucc4_t2.o ucc4_t2_t2_v_t.o ucc4_t3.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ucc4' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ucc4' -Making all in eaccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eaccsd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eaccsd' -Compiling eaccsd_x1.F... -Compiling eaccsd_x2.F... -Compiling tce_print_eax1.F... -Compiling tce_eax1_offset.F... -Compiling tce_print_eax2.F... -Compiling tce_eax2_offset.F... -Compiling tce_eom_eaxguess.F... -Compiling tce_jacobi_eax1.F... -Compiling tce_jacobi_eax2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eaccsd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eaccsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a eaccsd_x1.o eaccsd_x2.o tce_print_eax1.o tce_print_eax2.o tce_eax1_offset.o tce_eax2_offset.o tce_eom_eaxguess.o tce_jacobi_eax1.o tce_jacobi_eax2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eaccsd' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eaccsd' -Making all in ipccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ipccsd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ipccsd' -Compiling ipccsd_x1.F... -Compiling ipccsd_x2.F... -Compiling tce_print_ipx1.F... -Compiling tce_print_ipx2.F... -Compiling tce_ipx1_offset.F... -Compiling tce_ipx2_offset.F... -Compiling tce_eom_ipxguess.F... -Compiling tce_jacobi_ipx1.F... -Compiling tce_jacobi_ipx2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ipccsd' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ipccsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a ipccsd_x1.o ipccsd_x2.o tce_print_ipx1.o tce_print_ipx2.o tce_ipx1_offset.o tce_ipx2_offset.o tce_eom_ipxguess.o tce_jacobi_ipx1.o tce_jacobi_ipx2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ipccsd' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ipccsd' -Making all in ccsdt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt' -Compiling ccsdt_e.F... -Compiling ccsdt_t1.F... -Compiling ccsdt_t2.F... -Compiling ccsdt_t3.F... -Compiling ccsdt_t1a.F... -Compiling ccsdt_t2a.F... -Compiling ccsdt_t3a.F... -Compiling ccsdt_t3_1.F... -Compiling ccsdt_t3_1_1.F... -Compiling OFFSET_ccsdt_t3_1_1.F... -Compiling ccsdt_t3_1_2.F... -Compiling ccsdt_t3_1_2_1.F... -Compiling OFFSET_ccsdt_t3_1_2_1.F... -Compiling ccsdt_t3_1_2_2.F... -Compiling ccsdt_t3_1_2_2_1.F... -Compiling OFFSET_ccsdt_t3_1_2_2_1.F... -Compiling ccsdt_t3_1_2_2_2.F... -Compiling ccsdt_t3_1_2_3.F... -Compiling ccsdt_t3_1_3.F... -Compiling ccsdt_t3_1_3_2.F... -Compiling ccsdt_t3_1_3_1.F... -Compiling OFFSET_ccsdt_t3_1_3_1.F... -Compiling ccsdt_t3_1_4.F... -Compiling ccsdt_t3_1_4_1.F... -Compiling OFFSET_ccsdt_t3_1_4_1.F... -Compiling ccsdt_t3_1_4_2.F... -Compiling ccsdt_t3_1_5.F... -Compiling ccsdt_t3_1_5_1.F... -Compiling OFFSET_ccsdt_t3_1_5_1.F... -Compiling ccsdt_t3_1_5_2.F... -Compiling ccsdt_t3_1_7.F... -Compiling ccsdt_t3_1_6.F... -Compiling ccsdt_t3_2.F... -Compiling ccsdt_t3_2_1.F... -Compiling OFFSET_ccsdt_t3_2_1.F... -Compiling ccsdt_t3_2_2.F... -Compiling ccsdt_t3_2_3.F... -Compiling ccsdt_t3_2_3_1.F... -Compiling OFFSET_ccsdt_t3_2_3_1.F... -Compiling ccsdt_t3_2_3_2.F... -Compiling ccsdt_t3_2_4.F... -Compiling ccsdt_t3_2_5.F... -Compiling ccsdt_t3_3.F... -Compiling ccsdt_t3_3_1.F... -Compiling OFFSET_ccsdt_t3_3_1.F... -Compiling ccsdt_t3_3_2.F... -Compiling ccsdt_t3_3_2_1.F... -Compiling OFFSET_ccsdt_t3_3_2_1.F... -Compiling ccsdt_t3_3_2_2.F... -Compiling ccsdt_t3_3_3.F... -Compiling ccsdt_t3_3_4.F... -Compiling ccsdt_t3_4.F... -Compiling ccsdt_t3_4_1.F... -Compiling OFFSET_ccsdt_t3_4_1.F... -Compiling ccsdt_t3_4_3.F... -Compiling ccsdt_t3_4_2.F... -Compiling ccsdt_t3_5.F... -Compiling ccsdt_t3_5_1.F... -Compiling OFFSET_ccsdt_t3_5_1.F... -Compiling ccsdt_t3_5_2.F... -Compiling ccsdt_t3_5_2_1.F... -Compiling OFFSET_ccsdt_t3_5_2_1.F... -Compiling ccsdt_t3_5_2_2.F... -Compiling ccsdt_t3_5_3.F... -Compiling ccsdt_t3_6.F... -Compiling OFFSET_ccsdt_t3_6_1.F... -Compiling ccsdt_t3_6_1.F... -Compiling ccsdt_t3_6_2.F... -Compiling ccsdt_t3_6_3.F... -Compiling ccsdt_t3_7.F... -Compiling ccsdt_t3_8.F... -Compiling ccsdt_t3_8_1.F... -Compiling OFFSET_ccsdt_t3_8_1.F... -Compiling ccsdt_t3_8_1_1.F... -Compiling OFFSET_ccsdt_t3_8_1_1.F... -Compiling ccsdt_t3_8_1_2.F... -Compiling ccsdt_t3_8_1_2_1.F... -Compiling OFFSET_ccsdt_t3_8_1_2_1.F... -Compiling ccsdt_t3_8_1_2_2.F... -Compiling ccsdt_t3_8_1_3.F... -Compiling ccsdt_t3_8_1_4.F... -Compiling ccsdt_t3_8_2.F... -Compiling ccsdt_t3_8_2_1.F... -Compiling OFFSET_ccsdt_t3_8_2_1.F... -Compiling ccsdt_t3_8_2_2.F... -Compiling ccsdt_t3_8_3.F... -Compiling ccsdt_t3_8_3_1.F... -Compiling OFFSET_ccsdt_t3_8_3_1.F... -Compiling ccsdt_t3_8_3_2.F... -Compiling ccsdt_t3_8_4.F... -Compiling ccsdt_t3_8_5.F... -Compiling ccsdt_t3_8_5_1.F... -Compiling ccsdt_t3_9.F... -Compiling OFFSET_ccsdt_t3_8_5_1.F... -Compiling ccsdt_t3_9_1.F... -Compiling OFFSET_ccsdt_t3_9_1.F... -Compiling ccsdt_t3a_1.F... -Compiling ccsdt_t3a_1_1.F... -Compiling OFFSET_ccsdt_t3a_1_1.F... -Compiling ccsdt_t3a_1_2.F... -Compiling ccsdt_t3a_1_2_1.F... -Compiling OFFSET_ccsdt_t3a_1_2_1.F... -Compiling ccsdt_t3a_1_2_2_1.F... -Compiling ccsdt_t3a_1_2_2.F... -Compiling OFFSET_ccsdt_t3a_1_2_2_1.F... -Compiling ccsdt_t3a_1_2_2_2.F... -Compiling ccsdt_t3a_1_2_3.F... -Compiling ccsdt_t3a_1_3.F... -Compiling ccsdt_t3a_1_3_1.F... -Compiling OFFSET_ccsdt_t3a_1_3_1.F... -Compiling ccsdt_t3a_1_3_2.F... -Compiling ccsdt_t3a_1_4.F... -Compiling ccsdt_t3a_1_4_1.F... -Compiling OFFSET_ccsdt_t3a_1_4_1.F... -Compiling ccsdt_t3a_1_4_2.F... -Compiling ccsdt_t3a_1_5.F... -Compiling ccsdt_t3a_1_5_1.F... -Compiling OFFSET_ccsdt_t3a_1_5_1.F... -Compiling ccsdt_t3a_1_5_2.F... -Compiling ccsdt_t3a_1_6.F... -Compiling ccsdt_t3a_1_7.F... -Compiling ccsdt_t3a_2.F... -Compiling ccsdt_t3a_2_1.F... -Compiling OFFSET_ccsdt_t3a_2_1.F... -Compiling ccsdt_t3a_2_2.F... -Compiling ccsdt_t3a_2_3.F... -Compiling ccsdt_t3a_2_3_1.F... -Compiling OFFSET_ccsdt_t3a_2_3_1.F... -Compiling ccsdt_t3a_2_3_2.F... -Compiling ccsdt_t3a_2_4.F... -Compiling ccsdt_t3a_2_5.F... -Compiling ccsdt_t3a_3.F... -Compiling ccsdt_t3a_3_1.F... -Compiling OFFSET_ccsdt_t3a_3_1.F... -Compiling ccsdt_t3a_3_2.F... -Compiling ccsdt_t3a_3_2_1.F... -Compiling OFFSET_ccsdt_t3a_3_2_1.F... -Compiling ccsdt_t3a_3_2_2.F... -Compiling ccsdt_t3a_3_3.F... -Compiling ccsdt_t3a_3_4.F... -Compiling ccsdt_t3a_4.F... -Compiling ccsdt_t3a_4_1.F... -Compiling OFFSET_ccsdt_t3a_4_1.F... -Compiling ccsdt_t3a_4_2.F... -Compiling ccsdt_t3a_4_3.F... -Compiling ccsdt_t3a_5.F... -Compiling ccsdt_t3a_5_1.F... -Compiling OFFSET_ccsdt_t3a_5_1.F... -Compiling ccsdt_t3a_5_2.F... -Compiling ccsdt_t3a_5_2_1.F... -Compiling OFFSET_ccsdt_t3a_5_2_1.F... -Compiling ccsdt_t3a_5_2_2.F... -Compiling ccsdt_t3a_5_3.F... -Compiling ccsdt_t3a_6.F... -Compiling ccsdt_t3a_6_1.F... -Compiling OFFSET_ccsdt_t3a_6_1.F... -Compiling ccsdt_t3a_6_2.F... -Compiling ccsdt_t3a_6_3.F... -Compiling ccsdt_t3a_7.F... -Compiling ccsdt_t3a_8.F... -Compiling ccsdt_t3a_8_1.F... -Compiling OFFSET_ccsdt_t3a_8_1.F... -Compiling ccsdt_t3a_8_1_1.F... -Compiling OFFSET_ccsdt_t3a_8_1_1.F... -Compiling ccsdt_t3a_8_1_2.F... -Compiling ccsdt_t3a_8_1_2_1.F... -Compiling OFFSET_ccsdt_t3a_8_1_2_1.F... -Compiling ccsdt_t3a_8_1_2_2.F... -Compiling ccsdt_t3a_8_1_3.F... -Compiling ccsdt_t3a_8_1_4.F... -Compiling ccsdt_t3a_8_2.F... -Compiling ccsdt_t3a_8_2_1.F... -Compiling OFFSET_ccsdt_t3a_8_2_1.F... -Compiling ccsdt_t3a_8_2_2.F... -Compiling ccsdt_t3a_8_3.F... -Compiling ccsdt_t3a_8_3_1.F... -Compiling OFFSET_ccsdt_t3a_8_3_1.F... -Compiling ccsdt_t3a_8_3_2.F... -Compiling ccsdt_t3a_8_4.F... -Compiling ccsdt_t3a_8_5.F... -Compiling ccsdt_t3a_8_5_1.F... -Compiling OFFSET_ccsdt_t3a_8_5_1.F... -Compiling ccsdt_t3a_9.F... -Compiling ccsdt_t3a_9_1.F... -Compiling OFFSET_ccsdt_t3a_9_1.F... -Compiling acolo.F... -Compiling acolo_o.F... -Compiling acolo_o_1p.F... -Compiling acolo_o_2p.F... -Compiling acolo_2h.F... -Compiling acolo_1p_2h.F... -Compiling acolo_1h.F... -Compiling acolo_1p_1h.F... -Compiling acolo_2p_1h.F... -Compiling acolo_1p.F... -Compiling acolo_1a_2h.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a ccsdt_e.o ccsdt_t1.o ccsdt_t2.o ccsdt_t3.o ccsdt_t1a.o ccsdt_t2a.o ccsdt_t3a.o ccsdt_t3_1.o ccsdt_t3_1_1.o OFFSET_ccsdt_t3_1_1.o ccsdt_t3_1_2.o ccsdt_t3_1_2_1.o OFFSET_ccsdt_t3_1_2_1.o ccsdt_t3_1_2_2.o ccsdt_t3_1_2_2_1.o OFFSET_ccsdt_t3_1_2_2_1.o ccsdt_t3_1_2_2_2.o ccsdt_t3_1_2_3.o ccsdt_t3_1_3.o ccsdt_t3_1_3_1.o OFFSET_ccsdt_t3_1_3_1.o ccsdt_t3_1_3_2.o ccsdt_t3_1_4.o ccsdt_t3_1_4_1.o OFFSET_ccsdt_t3_1_4_1.o ccsdt_t3_1_4_2.o ccsdt_t3_1_5.o ccsdt_t3_1_5_1.o OFFSET_ccsdt_t3_1_5_1.o ccsdt_t3_1_5_2.o ccsdt_t3_1_6.o ccsdt_t3_1_7.o ccsdt_t3_2.o ccsdt_t3_2_1.o OFFSET_ccsdt_t3_2_1.o ccsdt_t3_2_2.o ccsdt_t3_2_3.o ccsdt_t3_2_3_1.o OFFSET_ccsdt_t3_2_3_1.o ccsdt_t3_2_3_2.o ccsdt_t3_2_4.o ccsdt_t3_2_5.o ccsdt_t3_3.o ccsdt_t3_3_1.o OFFSET_ccsdt_t3_3_1.o ccsdt_t3_3_2.o ccsdt_t3_3_2_1.o OFFSET_ccsdt_t3_3_2_1.o ccsdt_t3_3_2_2.o ccsdt_t3_3_3.o ccsdt_t3_3_4.o ccsdt_t3_4.o ccsdt_t3_4_1.o OFFSET_ccsdt_t3_4_1.o ccsdt_t3_4_2.o ccsdt_t3_4_3.o ccsdt_t3_5.o ccsdt_t3_5_1.o OFFSET_ccsdt_t3_5_1.o ccsdt_t3_5_2.o ccsdt_t3_5_2_1.o OFFSET_ccsdt_t3_5_2_1.o ccsdt_t3_5_2_2.o ccsdt_t3_5_3.o ccsdt_t3_6.o ccsdt_t3_6_1.o OFFSET_ccsdt_t3_6_1.o ccsdt_t3_6_2.o ccsdt_t3_6_3.o ccsdt_t3_7.o ccsdt_t3_8.o ccsdt_t3_8_1.o OFFSET_ccsdt_t3_8_1.o ccsdt_t3_8_1_1.o OFFSET_ccsdt_t3_8_1_1.o ccsdt_t3_8_1_2.o ccsdt_t3_8_1_2_1.o OFFSET_ccsdt_t3_8_1_2_1.o ccsdt_t3_8_1_2_2.o ccsdt_t3_8_1_3.o ccsdt_t3_8_1_4.o ccsdt_t3_8_2.o ccsdt_t3_8_2_1.o OFFSET_ccsdt_t3_8_2_1.o ccsdt_t3_8_2_2.o ccsdt_t3_8_3.o ccsdt_t3_8_3_1.o OFFSET_ccsdt_t3_8_3_1.o ccsdt_t3_8_3_2.o ccsdt_t3_8_4.o ccsdt_t3_8_5.o ccsdt_t3_8_5_1.o OFFSET_ccsdt_t3_8_5_1.o ccsdt_t3_9.o ccsdt_t3_9_1.o OFFSET_ccsdt_t3_9_1.o ccsdt_t3a_1.o ccsdt_t3a_1_1.o OFFSET_ccsdt_t3a_1_1.o ccsdt_t3a_1_2.o ccsdt_t3a_1_2_1.o OFFSET_ccsdt_t3a_1_2_1.o ccsdt_t3a_1_2_2.o ccsdt_t3a_1_2_2_1.o OFFSET_ccsdt_t3a_1_2_2_1.o ccsdt_t3a_1_2_2_2.o ccsdt_t3a_1_2_3.o ccsdt_t3a_1_3.o ccsdt_t3a_1_3_1.o OFFSET_ccsdt_t3a_1_3_1.o ccsdt_t3a_1_3_2.o ccsdt_t3a_1_4.o ccsdt_t3a_1_4_1.o OFFSET_ccsdt_t3a_1_4_1.o ccsdt_t3a_1_4_2.o ccsdt_t3a_1_5.o ccsdt_t3a_1_5_1.o OFFSET_ccsdt_t3a_1_5_1.o ccsdt_t3a_1_5_2.o ccsdt_t3a_1_6.o ccsdt_t3a_1_7.o ccsdt_t3a_2.o ccsdt_t3a_2_1.o OFFSET_ccsdt_t3a_2_1.o ccsdt_t3a_2_2.o ccsdt_t3a_2_3.o ccsdt_t3a_2_3_1.o OFFSET_ccsdt_t3a_2_3_1.o ccsdt_t3a_2_3_2.o ccsdt_t3a_2_4.o ccsdt_t3a_2_5.o ccsdt_t3a_3.o ccsdt_t3a_3_1.o OFFSET_ccsdt_t3a_3_1.o ccsdt_t3a_3_2.o ccsdt_t3a_3_2_1.o OFFSET_ccsdt_t3a_3_2_1.o ccsdt_t3a_3_2_2.o ccsdt_t3a_3_3.o ccsdt_t3a_3_4.o ccsdt_t3a_4.o ccsdt_t3a_4_1.o OFFSET_ccsdt_t3a_4_1.o ccsdt_t3a_4_2.o ccsdt_t3a_4_3.o ccsdt_t3a_5.o ccsdt_t3a_5_1.o OFFSET_ccsdt_t3a_5_1.o ccsdt_t3a_5_2.o ccsdt_t3a_5_2_1.o OFFSET_ccsdt_t3a_5_2_1.o ccsdt_t3a_5_2_2.o ccsdt_t3a_5_3.o ccsdt_t3a_6.o ccsdt_t3a_6_1.o OFFSET_ccsdt_t3a_6_1.o ccsdt_t3a_6_2.o ccsdt_t3a_6_3.o ccsdt_t3a_7.o ccsdt_t3a_8.o ccsdt_t3a_8_1.o OFFSET_ccsdt_t3a_8_1.o ccsdt_t3a_8_1_1.o OFFSET_ccsdt_t3a_8_1_1.o ccsdt_t3a_8_1_2.o ccsdt_t3a_8_1_2_1.o OFFSET_ccsdt_t3a_8_1_2_1.o ccsdt_t3a_8_1_2_2.o ccsdt_t3a_8_1_3.o ccsdt_t3a_8_1_4.o ccsdt_t3a_8_2.o ccsdt_t3a_8_2_1.o OFFSET_ccsdt_t3a_8_2_1.o ccsdt_t3a_8_2_2.o ccsdt_t3a_8_3.o ccsdt_t3a_8_3_1.o OFFSET_ccsdt_t3a_8_3_1.o ccsdt_t3a_8_3_2.o ccsdt_t3a_8_4.o ccsdt_t3a_8_5.o ccsdt_t3a_8_5_1.o OFFSET_ccsdt_t3a_8_5_1.o ccsdt_t3a_9.o ccsdt_t3a_9_1.o OFFSET_ccsdt_t3a_9_1.o acolo.o acolo_o.o acolo_o_1p.o acolo_o_2p.o acolo_1p_2h.o acolo_2h.o acolo_1h.o acolo_1p_1h.o acolo_2p_1h.o acolo_1p.o acolo_1a_2h.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt' -Making all in ccsdt_lambda -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt_lambda' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt_lambda' -Compiling ccsdt_lambda3.F... -Compiling ccsdt_density1.F... -Compiling ccsdt_lambda1.F... -Compiling ccsdt_lambda1_2.F... -Compiling ccsdt_lambda1_1.F... -Compiling ccsdt_lambda1_2_1.F... -Compiling ccsdt_lambda1_2_2.F... -Compiling OFFSET_ccsdt_lambda1_2_1.F... -Compiling ccsdt_lambda1_2_2_1.F... -Compiling OFFSET_ccsdt_lambda1_2_2_1.F... -Compiling ccsdt_lambda1_2_2_2.F... -Compiling ccsdt_lambda1_2_3.F... -Compiling ccsdt_lambda1_3.F... -Compiling ccsdt_lambda1_2_4.F... -Compiling ccsdt_lambda1_3_1.F... -Compiling OFFSET_ccsdt_lambda1_3_1.F... -Compiling ccsdt_lambda1_3_2.F... -Compiling ccsdt_lambda1_3_3.F... -Compiling ccsdt_lambda1_3_3_1.F... -Compiling OFFSET_ccsdt_lambda1_3_3_1.F... -Compiling ccsdt_lambda1_4.F... -Compiling ccsdt_lambda1_5.F... -Compiling ccsdt_lambda1_5_1.F... -Compiling OFFSET_ccsdt_lambda1_5_1.F... -Compiling ccsdt_lambda1_5_2.F... -Compiling ccsdt_lambda1_5_2_1.F... -Compiling OFFSET_ccsdt_lambda1_5_2_1.F... -Compiling ccsdt_lambda1_5_2_2.F... -Compiling 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ccsdt_lambda1_6_2_2_1.F... -Compiling OFFSET_ccsdt_lambda1_6_2_2_1.F... -Compiling ccsdt_lambda1_6_2_2_2.F... -Compiling ccsdt_lambda1_6_2_3.F... -Compiling ccsdt_lambda1_6_3.F... -Compiling ccsdt_lambda1_6_3_1.F... -Compiling OFFSET_ccsdt_lambda1_6_3_1.F... -Compiling ccsdt_lambda1_6_3_2.F... -Compiling ccsdt_lambda1_6_4.F... -Compiling ccsdt_lambda1_6_4_1.F... -Compiling OFFSET_ccsdt_lambda1_6_4_1.F... -Compiling ccsdt_lambda1_6_4_2.F... -Compiling ccsdt_lambda1_6_5.F... -Compiling ccsdt_lambda1_6_5_1.F... -Compiling OFFSET_ccsdt_lambda1_6_5_1.F... -Compiling ccsdt_lambda1_6_5_2.F... -Compiling ccsdt_lambda1_6_6.F... -Compiling ccsdt_lambda1_6_7.F... -Compiling ccsdt_lambda1_7.F... -Compiling ccsdt_lambda1_7_1.F... -Compiling OFFSET_ccsdt_lambda1_7_1.F... -Compiling ccsdt_lambda1_7_2.F... -Compiling ccsdt_lambda1_8.F... -Compiling ccsdt_lambda1_8_1.F... -Compiling OFFSET_ccsdt_lambda1_8_1.F... -Compiling ccsdt_lambda1_8_2.F... -Compiling ccsdt_lambda1_8_2_1.F... -Compiling OFFSET_ccsdt_lambda1_8_2_1.F... -Compiling ccsdt_lambda1_8_2_2.F... -Compiling ccsdt_lambda1_8_2_2_1.F... -Compiling OFFSET_ccsdt_lambda1_8_2_2_1.F... -Compiling ccsdt_lambda1_8_2_2_2.F... -Compiling ccsdt_lambda1_8_2_2_2_1.F... -Compiling OFFSET_ccsdt_lambda1_8_2_2_2_1.F... -Compiling ccsdt_lambda1_8_2_2_2_2.F... -Compiling ccsdt_lambda1_8_2_2_3.F... -Compiling ccsdt_lambda1_8_2_3.F... -Compiling ccsdt_lambda1_8_2_3_1.F... -Compiling OFFSET_ccsdt_lambda1_8_2_3_1.F... -Compiling ccsdt_lambda1_8_2_3_2.F... -Compiling ccsdt_lambda1_8_2_4.F... -Compiling ccsdt_lambda1_8_2_5.F... -Compiling ccsdt_lambda1_8_2_5_1.F... -Compiling OFFSET_ccsdt_lambda1_8_2_5_1.F... -Compiling ccsdt_lambda1_8_3.F... -Compiling ccsdt_lambda1_8_3_1.F... -Compiling OFFSET_ccsdt_lambda1_8_3_1.F... -Compiling ccsdt_lambda1_8_3_2.F... -Compiling ccsdt_lambda1_8_4.F... -Compiling ccsdt_lambda1_8_4_1.F... -Compiling OFFSET_ccsdt_lambda1_8_4_1.F... -Compiling ccsdt_lambda1_8_4_2.F... -Compiling ccsdt_lambda1_8_4_2_1.F... -Compiling OFFSET_ccsdt_lambda1_8_4_2_1.F... -Compiling ccsdt_lambda1_8_5.F... -Compiling ccsdt_lambda1_8_5_1.F... -Compiling OFFSET_ccsdt_lambda1_8_5_1.F... -Compiling ccsdt_lambda1_8_5_2.F... -Compiling ccsdt_lambda1_8_5_2_1.F... -Compiling OFFSET_ccsdt_lambda1_8_5_2_1.F... -Compiling ccsdt_lambda1_8_6.F... -Compiling ccsdt_lambda1_8_6_1.F... -Compiling OFFSET_ccsdt_lambda1_8_6_1.F... -Compiling ccsdt_lambda1_8_6_2.F... -Compiling ccsdt_lambda1_8_6_2_1.F... -Compiling OFFSET_ccsdt_lambda1_8_6_2_1.F... -Compiling ccsdt_lambda1_8_6_2_2.F... -Compiling ccsdt_lambda1_8_6_3.F... -Compiling ccsdt_lambda1_8_7.F... -Compiling ccsdt_lambda1_8_7_1.F... -Compiling OFFSET_ccsdt_lambda1_8_7_1.F... -Compiling ccsdt_lambda1_8_7_2.F... -Compiling ccsdt_lambda1_8_7_3.F... -Compiling ccsdt_lambda1_8_8.F... -Compiling ccsdt_lambda1_8_9_1.F... -Compiling ccsdt_lambda1_8_9.F... -Compiling OFFSET_ccsdt_lambda1_8_9_1.F... -Compiling ccsdt_lambda1_8_9_2.F... -Compiling ccsdt_lambda1_8_10.F... -Compiling ccsdt_lambda1_8_10_1.F... -Compiling OFFSET_ccsdt_lambda1_8_10_1.F... -Compiling ccsdt_lambda1_8_10_2.F... -Compiling ccsdt_lambda1_8_11.F... -Compiling ccsdt_lambda1_8_12.F... -Compiling ccsdt_lambda1_8_12_1.F... -Compiling OFFSET_ccsdt_lambda1_8_12_1.F... -Compiling ccsdt_lambda1_8_12_2.F... -Compiling ccsdt_lambda1_8_12_3.F... -Compiling ccsdt_lambda1_8_13.F... -Compiling ccsdt_lambda1_8_13_1.F... -Compiling OFFSET_ccsdt_lambda1_8_13_1.F... -Compiling ccsdt_lambda1_8_13_2.F... -Compiling ccsdt_lambda1_8_13_3.F... -Compiling ccsdt_lambda1_8_14.F... -Compiling ccsdt_lambda1_8_14_1.F... -Compiling OFFSET_ccsdt_lambda1_8_14_1.F... -Compiling ccsdt_lambda1_8_14_2.F... -Compiling ccsdt_lambda1_9.F... -Compiling ccsdt_lambda1_9_1.F... -Compiling OFFSET_ccsdt_lambda1_9_1.F... -Compiling ccsdt_lambda1_9_2.F... -Compiling ccsdt_lambda1_9_3.F... -Compiling ccsdt_lambda1_9_4_1.F... -Compiling ccsdt_lambda1_9_4.F... -Compiling OFFSET_ccsdt_lambda1_9_4_1.F... 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ccsdt_lambda2_23_1.F... -Compiling OFFSET_ccsdt_lambda2_23_1.F... -Compiling ccsdt_lambda2_23_2.F... -Compiling ccsdt_lambda2_23_2_1.F... -Compiling OFFSET_ccsdt_lambda2_23_2_1.F... -Compiling ccsdt_lambda2_23_2_2.F... -Compiling ccsdt_lambda2_23_3.F... -Compiling ccsdt_lambda2_23_3_1.F... -Compiling OFFSET_ccsdt_lambda2_23_3_1.F... -Compiling ccsdt_lambda2_24.F... -Compiling ccsdt_lambda2_24_1.F... -Compiling OFFSET_ccsdt_lambda2_24_1.F... -Compiling ccsdt_lambda2_24_1_1.F... -Compiling OFFSET_ccsdt_lambda2_24_1_1.F... -Compiling ccsdt_lambda2_25.F... -Compiling ccsdt_lambda2_25_1.F... -Compiling OFFSET_ccsdt_lambda2_25_1.F... -Compiling ccsdt_lambda2_25_1_1.F... -Compiling OFFSET_ccsdt_lambda2_25_1_1.F... -Compiling ccsdt_lambda2_26.F... -Compiling ccsdt_lambda2_26_1.F... -Compiling OFFSET_ccsdt_lambda2_26_1.F... -Compiling OFFSET_ccsdt_lambda2_26_1_1.F... -Compiling ccsdt_lambda2_26_1_1.F... -Compiling ccsdt_lambda2_26_2.F... -Compiling ccsdt_lambda2_26_2_1.F... -Compiling ccsdt_lambda2_26_2_1_1.F... -Compiling OFFSET_ccsdt_lambda2_26_2_1.F... -Compiling OFFSET_ccsdt_lambda2_26_2_1_1.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt_lambda' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt_lambda' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a ccsdt_lambda3.o ccsdt_density1.o ccsdt_lambda1.o ccsdt_lambda1_1.o ccsdt_lambda1_2.o ccsdt_lambda1_2_1.o OFFSET_ccsdt_lambda1_2_1.o ccsdt_lambda1_2_2.o ccsdt_lambda1_2_2_1.o OFFSET_ccsdt_lambda1_2_2_1.o ccsdt_lambda1_2_2_2.o ccsdt_lambda1_2_3.o ccsdt_lambda1_2_4.o ccsdt_lambda1_3.o ccsdt_lambda1_3_1.o OFFSET_ccsdt_lambda1_3_1.o ccsdt_lambda1_3_2.o ccsdt_lambda1_3_3.o ccsdt_lambda1_3_3_1.o OFFSET_ccsdt_lambda1_3_3_1.o ccsdt_lambda1_4.o ccsdt_lambda1_5.o ccsdt_lambda1_5_1.o OFFSET_ccsdt_lambda1_5_1.o ccsdt_lambda1_5_2.o ccsdt_lambda1_5_2_1.o OFFSET_ccsdt_lambda1_5_2_1.o ccsdt_lambda1_5_2_2.o ccsdt_lambda1_5_2_2_1.o OFFSET_ccsdt_lambda1_5_2_2_1.o ccsdt_lambda1_5_2_2_2.o ccsdt_lambda1_5_2_3.o ccsdt_lambda1_5_2_4.o ccsdt_lambda1_5_3.o ccsdt_lambda1_5_3_1.o OFFSET_ccsdt_lambda1_5_3_1.o ccsdt_lambda1_5_3_2.o ccsdt_lambda1_5_4.o ccsdt_lambda1_5_5.o ccsdt_lambda1_5_5_1.o OFFSET_ccsdt_lambda1_5_5_1.o ccsdt_lambda1_5_5_2.o ccsdt_lambda1_5_6.o ccsdt_lambda1_5_6_1.o OFFSET_ccsdt_lambda1_5_6_1.o ccsdt_lambda1_5_6_2.o ccsdt_lambda1_5_7.o ccsdt_lambda1_5_8.o ccsdt_lambda1_6.o ccsdt_lambda1_6_1.o OFFSET_ccsdt_lambda1_6_1.o ccsdt_lambda1_6_2.o ccsdt_lambda1_6_2_1.o OFFSET_ccsdt_lambda1_6_2_1.o ccsdt_lambda1_6_2_2.o ccsdt_lambda1_6_2_2_1.o OFFSET_ccsdt_lambda1_6_2_2_1.o ccsdt_lambda1_6_2_2_2.o ccsdt_lambda1_6_2_3.o ccsdt_lambda1_6_3.o ccsdt_lambda1_6_3_1.o OFFSET_ccsdt_lambda1_6_3_1.o ccsdt_lambda1_6_3_2.o ccsdt_lambda1_6_4.o ccsdt_lambda1_6_4_1.o OFFSET_ccsdt_lambda1_6_4_1.o ccsdt_lambda1_6_4_2.o ccsdt_lambda1_6_5.o ccsdt_lambda1_6_5_1.o OFFSET_ccsdt_lambda1_6_5_1.o ccsdt_lambda1_6_5_2.o ccsdt_lambda1_6_6.o ccsdt_lambda1_6_7.o ccsdt_lambda1_7.o ccsdt_lambda1_7_1.o OFFSET_ccsdt_lambda1_7_1.o ccsdt_lambda1_7_2.o ccsdt_lambda1_8.o ccsdt_lambda1_8_1.o OFFSET_ccsdt_lambda1_8_1.o ccsdt_lambda1_8_2.o ccsdt_lambda1_8_2_1.o OFFSET_ccsdt_lambda1_8_2_1.o ccsdt_lambda1_8_2_2.o ccsdt_lambda1_8_2_2_1.o OFFSET_ccsdt_lambda1_8_2_2_1.o ccsdt_lambda1_8_2_2_2.o ccsdt_lambda1_8_2_2_2_1.o OFFSET_ccsdt_lambda1_8_2_2_2_1.o ccsdt_lambda1_8_2_2_2_2.o ccsdt_lambda1_8_2_2_3.o ccsdt_lambda1_8_2_3.o ccsdt_lambda1_8_2_3_1.o OFFSET_ccsdt_lambda1_8_2_3_1.o ccsdt_lambda1_8_2_3_2.o ccsdt_lambda1_8_2_4.o ccsdt_lambda1_8_2_5.o ccsdt_lambda1_8_2_5_1.o OFFSET_ccsdt_lambda1_8_2_5_1.o ccsdt_lambda1_8_3.o ccsdt_lambda1_8_3_1.o OFFSET_ccsdt_lambda1_8_3_1.o ccsdt_lambda1_8_3_2.o ccsdt_lambda1_8_4.o ccsdt_lambda1_8_4_1.o OFFSET_ccsdt_lambda1_8_4_1.o ccsdt_lambda1_8_4_2.o ccsdt_lambda1_8_4_2_1.o OFFSET_ccsdt_lambda1_8_4_2_1.o ccsdt_lambda1_8_5.o ccsdt_lambda1_8_5_1.o OFFSET_ccsdt_lambda1_8_5_1.o ccsdt_lambda1_8_5_2.o ccsdt_lambda1_8_5_2_1.o OFFSET_ccsdt_lambda1_8_5_2_1.o ccsdt_lambda1_8_6.o ccsdt_lambda1_8_6_1.o OFFSET_ccsdt_lambda1_8_6_1.o ccsdt_lambda1_8_6_2.o ccsdt_lambda1_8_6_2_1.o OFFSET_ccsdt_lambda1_8_6_2_1.o ccsdt_lambda1_8_6_2_2.o ccsdt_lambda1_8_6_3.o ccsdt_lambda1_8_7.o ccsdt_lambda1_8_7_1.o OFFSET_ccsdt_lambda1_8_7_1.o ccsdt_lambda1_8_7_2.o ccsdt_lambda1_8_7_3.o ccsdt_lambda1_8_8.o ccsdt_lambda1_8_9.o ccsdt_lambda1_8_9_1.o OFFSET_ccsdt_lambda1_8_9_1.o ccsdt_lambda1_8_9_2.o ccsdt_lambda1_8_10.o ccsdt_lambda1_8_10_1.o OFFSET_ccsdt_lambda1_8_10_1.o ccsdt_lambda1_8_10_2.o ccsdt_lambda1_8_11.o ccsdt_lambda1_8_12.o ccsdt_lambda1_8_12_1.o OFFSET_ccsdt_lambda1_8_12_1.o ccsdt_lambda1_8_12_2.o ccsdt_lambda1_8_12_3.o ccsdt_lambda1_8_13.o ccsdt_lambda1_8_13_1.o OFFSET_ccsdt_lambda1_8_13_1.o ccsdt_lambda1_8_13_2.o ccsdt_lambda1_8_13_3.o ccsdt_lambda1_8_14.o ccsdt_lambda1_8_14_1.o OFFSET_ccsdt_lambda1_8_14_1.o ccsdt_lambda1_8_14_2.o ccsdt_lambda1_9.o ccsdt_lambda1_9_1.o OFFSET_ccsdt_lambda1_9_1.o ccsdt_lambda1_9_2.o ccsdt_lambda1_9_3.o ccsdt_lambda1_9_4.o ccsdt_lambda1_9_4_1.o OFFSET_ccsdt_lambda1_9_4_1.o ccsdt_lambda1_9_4_2.o ccsdt_lambda1_9_4_3.o ccsdt_lambda1_9_5.o ccsdt_lambda1_9_5_1.o OFFSET_ccsdt_lambda1_9_5_1.o ccsdt_lambda1_9_5_2.o ccsdt_lambda1_9_5_2_1.o OFFSET_ccsdt_lambda1_9_5_2_1.o ccsdt_lambda1_9_5_2_2.o ccsdt_lambda1_9_6.o ccsdt_lambda1_9_6_1.o OFFSET_ccsdt_lambda1_9_6_1.o ccsdt_lambda1_10.o ccsdt_lambda1_10_1.o OFFSET_ccsdt_lambda1_10_1.o ccsdt_lambda1_10_2.o ccsdt_lambda1_10_3.o ccsdt_lambda1_11.o ccsdt_lambda1_11_1.o OFFSET_ccsdt_lambda1_11_1.o ccsdt_lambda1_11_2.o ccsdt_lambda1_11_3.o ccsdt_lambda1_12.o ccsdt_lambda1_12_1.o OFFSET_ccsdt_lambda1_12_1.o ccsdt_lambda1_12_2.o ccsdt_lambda1_12_3.o ccsdt_lambda1_13.o ccsdt_lambda1_13_1.o OFFSET_ccsdt_lambda1_13_1.o ccsdt_lambda1_13_2.o ccsdt_lambda1_14.o ccsdt_lambda1_14_1.o OFFSET_ccsdt_lambda1_14_1.o ccsdt_lambda1_14_2.o ccsdt_lambda1_14_3.o ccsdt_lambda1_14_3_1.o OFFSET_ccsdt_lambda1_14_3_1.o ccsdt_lambda1_14_3_2.o ccsdt_lambda1_14_3_3.o ccsdt_lambda1_14_3_3_1.o OFFSET_ccsdt_lambda1_14_3_3_1.o ccsdt_lambda1_14_3_3_2.o ccsdt_lambda1_14_4.o ccsdt_lambda1_14_4_1.o OFFSET_ccsdt_lambda1_14_4_1.o ccsdt_lambda1_14_5.o ccsdt_lambda1_14_5_1.o OFFSET_ccsdt_lambda1_14_5_1.o ccsdt_lambda1_14_5_2.o ccsdt_lambda1_14_6.o ccsdt_lambda1_14_6_1.o OFFSET_ccsdt_lambda1_14_6_1.o ccsdt_lambda1_14_7.o ccsdt_lambda1_14_7_1.o OFFSET_ccsdt_lambda1_14_7_1.o ccsdt_lambda1_14_8.o ccsdt_lambda1_14_8_1.o OFFSET_ccsdt_lambda1_14_8_1.o ccsdt_lambda1_14_8_1_1.o OFFSET_ccsdt_lambda1_14_8_1_1.o ccsdt_lambda1_14_8_1_2.o ccsdt_lambda1_14_9.o ccsdt_lambda1_14_9_1.o OFFSET_ccsdt_lambda1_14_9_1.o ccsdt_lambda1_14_9_1_1.o OFFSET_ccsdt_lambda1_14_9_1_1.o ccsdt_lambda1_15.o ccsdt_lambda1_15_1.o OFFSET_ccsdt_lambda1_15_1.o ccsdt_lambda1_15_2.o ccsdt_lambda1_15_3.o ccsdt_lambda1_15_3_1.o OFFSET_ccsdt_lambda1_15_3_1.o ccsdt_lambda1_15_4.o ccsdt_lambda1_15_4_1.o OFFSET_ccsdt_lambda1_15_4_1.o ccsdt_lambda1_16.o ccsdt_lambda1_16_1.o OFFSET_ccsdt_lambda1_16_1.o ccsdt_lambda1_16_2.o ccsdt_lambda1_16_3.o ccsdt_lambda1_16_3_1.o OFFSET_ccsdt_lambda1_16_3_1.o ccsdt_lambda1_16_3_2.o ccsdt_lambda1_16_4.o ccsdt_lambda1_16_4_1.o OFFSET_ccsdt_lambda1_16_4_1.o ccsdt_lambda1_17.o ccsdt_lambda1_17_1.o OFFSET_ccsdt_lambda1_17_1.o ccsdt_lambda1_18.o ccsdt_lambda1_18_1.o OFFSET_ccsdt_lambda1_18_1.o ccsdt_lambda1_18_1_1.o OFFSET_ccsdt_lambda1_18_1_1.o ccsdt_lambda1_18_1_2.o ccsdt_lambda1_18_1_3.o ccsdt_lambda1_18_1_4.o ccsdt_lambda1_18_1_4_1.o OFFSET_ccsdt_lambda1_18_1_4_1.o ccsdt_lambda1_18_1_4_2.o ccsdt_lambda1_18_2.o ccsdt_lambda1_18_2_1.o OFFSET_ccsdt_lambda1_18_2_1.o ccsdt_lambda1_18_2_2.o ccsdt_lambda1_18_3.o ccsdt_lambda1_18_3_1.o OFFSET_ccsdt_lambda1_18_3_1.o ccsdt_lambda1_18_3_2.o ccsdt_lambda1_18_4.o ccsdt_lambda1_18_5.o ccsdt_lambda1_18_5_1.o OFFSET_ccsdt_lambda1_18_5_1.o ccsdt_lambda1_18_6.o ccsdt_lambda1_18_6_1.o OFFSET_ccsdt_lambda1_18_6_1.o ccsdt_lambda1_18_6_1_1.o OFFSET_ccsdt_lambda1_18_6_1_1.o ccsdt_lambda1_19.o ccsdt_lambda1_19_1.o OFFSET_ccsdt_lambda1_19_1.o ccsdt_lambda1_20.o ccsdt_lambda1_20_1.o OFFSET_ccsdt_lambda1_20_1.o ccsdt_lambda1_20_1_1.o OFFSET_ccsdt_lambda1_20_1_1.o ccsdt_lambda1_21.o ccsdt_lambda1_21_1.o OFFSET_ccsdt_lambda1_21_1.o ccsdt_lambda1_21_1_1.o OFFSET_ccsdt_lambda1_21_1_1.o ccsdt_lambda1_21_1_1_1.o OFFSET_ccsdt_lambda1_21_1_1_1.o ccsdt_lambda1_21_1_1_2.o ccsdt_lambda1_21_2.o ccsdt_lambda1_21_2_1.o OFFSET_ccsdt_lambda1_21_2_1.o ccsdt_lambda1_21_2_1_1.o OFFSET_ccsdt_lambda1_21_2_1_1.o ccsdt_lambda2.o ccsdt_lambda2_1.o ccsdt_lambda2_2.o ccsdt_lambda2_2_1.o OFFSET_ccsdt_lambda2_2_1.o ccsdt_lambda2_2_2.o ccsdt_lambda2_3.o ccsdt_lambda2_3_1.o OFFSET_ccsdt_lambda2_3_1.o ccsdt_lambda2_3_2.o ccsdt_lambda2_4.o ccsdt_lambda2_5.o ccsdt_lambda2_5_1.o OFFSET_ccsdt_lambda2_5_1.o ccsdt_lambda2_5_2.o ccsdt_lambda2_5_2_1.o OFFSET_ccsdt_lambda2_5_2_1.o ccsdt_lambda2_5_2_2.o ccsdt_lambda2_5_3.o ccsdt_lambda2_5_4.o ccsdt_lambda2_6.o ccsdt_lambda2_6_1.o OFFSET_ccsdt_lambda2_6_1.o ccsdt_lambda2_6_2.o ccsdt_lambda2_6_3.o ccsdt_lambda2_6_4.o ccsdt_lambda2_6_4_1.o OFFSET_ccsdt_lambda2_6_4_1.o ccsdt_lambda2_7.o ccsdt_lambda2_7_1.o OFFSET_ccsdt_lambda2_7_1.o ccsdt_lambda2_7_2.o ccsdt_lambda2_7_2_1.o OFFSET_ccsdt_lambda2_7_2_1.o ccsdt_lambda2_7_2_2.o ccsdt_lambda2_7_3.o ccsdt_lambda2_8.o ccsdt_lambda2_8_1.o OFFSET_ccsdt_lambda2_8_1.o ccsdt_lambda2_8_2.o ccsdt_lambda2_8_3.o ccsdt_lambda2_9.o ccsdt_lambda2_10.o ccsdt_lambda2_10_1.o OFFSET_ccsdt_lambda2_10_1.o ccsdt_lambda2_10_2.o ccsdt_lambda2_10_2_1.o OFFSET_ccsdt_lambda2_10_2_1.o ccsdt_lambda2_10_2_2.o ccsdt_lambda2_10_2_2_1.o OFFSET_ccsdt_lambda2_10_2_2_1.o ccsdt_lambda2_10_2_2_2.o ccsdt_lambda2_10_2_3.o ccsdt_lambda2_10_2_4.o ccsdt_lambda2_10_3.o ccsdt_lambda2_10_3_1.o OFFSET_ccsdt_lambda2_10_3_1.o ccsdt_lambda2_10_3_2.o ccsdt_lambda2_10_3_3.o ccsdt_lambda2_10_4.o ccsdt_lambda2_10_5.o ccsdt_lambda2_10_5_1.o OFFSET_ccsdt_lambda2_10_5_1.o ccsdt_lambda2_10_5_2.o ccsdt_lambda2_10_6.o ccsdt_lambda2_10_7.o ccsdt_lambda2_10_8.o ccsdt_lambda2_11.o ccsdt_lambda2_11_1.o OFFSET_ccsdt_lambda2_11_1.o ccsdt_lambda2_11_2.o ccsdt_lambda2_11_2_1.o OFFSET_ccsdt_lambda2_11_2_1.o ccsdt_lambda2_11_2_2.o ccsdt_lambda2_11_2_2_1.o OFFSET_ccsdt_lambda2_11_2_2_1.o ccsdt_lambda2_11_2_2_2.o ccsdt_lambda2_11_2_3.o ccsdt_lambda2_11_3.o ccsdt_lambda2_11_3_1.o OFFSET_ccsdt_lambda2_11_3_1.o ccsdt_lambda2_11_3_2.o ccsdt_lambda2_11_4.o ccsdt_lambda2_11_4_1.o OFFSET_ccsdt_lambda2_11_4_1.o ccsdt_lambda2_11_4_2.o ccsdt_lambda2_11_5.o ccsdt_lambda2_11_5_1.o OFFSET_ccsdt_lambda2_11_5_1.o ccsdt_lambda2_11_5_2.o ccsdt_lambda2_11_6.o ccsdt_lambda2_11_7.o ccsdt_lambda2_12.o ccsdt_lambda2_12_1.o OFFSET_ccsdt_lambda2_12_1.o ccsdt_lambda2_12_2.o ccsdt_lambda2_12_3.o ccsdt_lambda2_12_3_1.o OFFSET_ccsdt_lambda2_12_3_1.o ccsdt_lambda2_12_3_2.o ccsdt_lambda2_12_4.o ccsdt_lambda2_12_5.o ccsdt_lambda2_12_6.o ccsdt_lambda2_12_6_1.o OFFSET_ccsdt_lambda2_12_6_1.o ccsdt_lambda2_12_7.o ccsdt_lambda2_12_7_1.o OFFSET_ccsdt_lambda2_12_7_1.o ccsdt_lambda2_13.o ccsdt_lambda2_13_1.o OFFSET_ccsdt_lambda2_13_1.o ccsdt_lambda2_13_2.o ccsdt_lambda2_13_3.o ccsdt_lambda2_14.o ccsdt_lambda2_14_1.o OFFSET_ccsdt_lambda2_14_1.o ccsdt_lambda2_14_2.o ccsdt_lambda2_15.o ccsdt_lambda2_15_1.o OFFSET_ccsdt_lambda2_15_1.o ccsdt_lambda2_15_2.o ccsdt_lambda2_16.o ccsdt_lambda2_16_1.o OFFSET_ccsdt_lambda2_16_1.o ccsdt_lambda2_16_2.o ccsdt_lambda2_17.o ccsdt_lambda2_17_1.o OFFSET_ccsdt_lambda2_17_1.o ccsdt_lambda2_18.o ccsdt_lambda2_18_1.o OFFSET_ccsdt_lambda2_18_1.o ccsdt_lambda2_18_2.o ccsdt_lambda2_19.o ccsdt_lambda2_19_1.o OFFSET_ccsdt_lambda2_19_1.o ccsdt_lambda2_19_2.o ccsdt_lambda2_19_3.o ccsdt_lambda2_19_3_1.o OFFSET_ccsdt_lambda2_19_3_1.o ccsdt_lambda2_19_4.o ccsdt_lambda2_19_4_1.o OFFSET_ccsdt_lambda2_19_4_1.o ccsdt_lambda2_20.o ccsdt_lambda2_20_1.o OFFSET_ccsdt_lambda2_20_1.o ccsdt_lambda2_21.o ccsdt_lambda2_21_1.o OFFSET_ccsdt_lambda2_21_1.o ccsdt_lambda2_22.o ccsdt_lambda2_22_1.o OFFSET_ccsdt_lambda2_22_1.o ccsdt_lambda2_23.o ccsdt_lambda2_23_1.o OFFSET_ccsdt_lambda2_23_1.o ccsdt_lambda2_23_2.o ccsdt_lambda2_23_2_1.o OFFSET_ccsdt_lambda2_23_2_1.o ccsdt_lambda2_23_2_2.o ccsdt_lambda2_23_3.o ccsdt_lambda2_23_3_1.o OFFSET_ccsdt_lambda2_23_3_1.o ccsdt_lambda2_24.o ccsdt_lambda2_24_1.o OFFSET_ccsdt_lambda2_24_1.o ccsdt_lambda2_24_1_1.o OFFSET_ccsdt_lambda2_24_1_1.o ccsdt_lambda2_25.o ccsdt_lambda2_25_1.o OFFSET_ccsdt_lambda2_25_1.o ccsdt_lambda2_25_1_1.o OFFSET_ccsdt_lambda2_25_1_1.o ccsdt_lambda2_26.o ccsdt_lambda2_26_1.o OFFSET_ccsdt_lambda2_26_1.o ccsdt_lambda2_26_1_1.o OFFSET_ccsdt_lambda2_26_1_1.o ccsdt_lambda2_26_2.o ccsdt_lambda2_26_2_1.o OFFSET_ccsdt_lambda2_26_2_1.o ccsdt_lambda2_26_2_1_1.o OFFSET_ccsdt_lambda2_26_2_1_1.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt_lambda' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt_lambda' -Making all in eomccsdt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsdt' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsdt' -Compiling eomccsdt_x1.F... -Compiling eomccsdt_x2.F... -Compiling eomccsdt_y3.F... -Compiling eomccsdt_density1.F... -Compiling eomccsdt_denominator.F... -Compiling eomccsdt_x1a.F... -Compiling eomccsdt_x2a.F... -Compiling eomccsdt_density1_1_1.F... -Compiling eomccsdt_density1_1_2.F... -Compiling eomccsdt_density1_1_3.F... -Compiling eomccsdt_density1_1.F... -Compiling eomccsdt_density1_2_1.F... -Compiling eomccsdt_density1_2_2_1.F... -Compiling eomccsdt_density1_2_2.F... -Compiling eomccsdt_density1_2.F... -Compiling eomccsdt_density1_3_1.F... -Compiling eomccsdt_density1_3_2.F... -Compiling eomccsdt_density1_3_3.F... -Compiling eomccsdt_density1_3_4_1.F... -Compiling eomccsdt_density1_3_4_2.F... -Compiling eomccsdt_density1_3_4_3.F... -Compiling eomccsdt_density1_3_4.F... -Compiling eomccsdt_density1_3_5_1.F... -Compiling eomccsdt_density1_3_5_2.F... -Compiling eomccsdt_density1_3_5.F... -Compiling eomccsdt_density1_3_6_1.F... -Compiling eomccsdt_density1_3_6.F... -Compiling eomccsdt_density1_3.F... -Compiling eomccsdt_density1_4_1.F... -Compiling eomccsdt_density1_4_2_1.F... -Compiling eomccsdt_density1_4_2.F... -Compiling eomccsdt_density1_4.F... -Compiling eomccsdt_density1_5_10_1.F... -Compiling eomccsdt_density1_5_10_2_1.F... -Compiling eomccsdt_density1_5_10_2_2_1.F... -Compiling eomccsdt_density1_5_10_2_2_2.F... -Compiling eomccsdt_density1_5_10_2_2.F... -Compiling eomccsdt_density1_5_10_2.F... -Compiling eomccsdt_density1_5_10_3_1.F... -Compiling eomccsdt_density1_5_10_3.F... -Compiling eomccsdt_density1_5_10.F... -Compiling eomccsdt_density1_5_11_1.F... -Compiling eomccsdt_density1_5_11.F... -Compiling eomccsdt_density1_5_12_1.F... -Compiling eomccsdt_density1_5_12.F... -Compiling eomccsdt_density1_5_13_1_1.F... -Compiling eomccsdt_density1_5_13_1.F... -Compiling eomccsdt_density1_5_13.F... -Compiling eomccsdt_density1_5_1.F... -Compiling eomccsdt_density1_5_2.F... -Compiling eomccsdt_density1_5_3_1.F... -Compiling eomccsdt_density1_5_3_2.F... -Compiling eomccsdt_density1_5_3_3.F... -Compiling eomccsdt_density1_5_3_4_1.F... -Compiling eomccsdt_density1_5_3_4_3.F... -Compiling eomccsdt_density1_5_3_4_2.F... -Compiling eomccsdt_density1_5_3_4.F... -Compiling eomccsdt_density1_5_3_5_1.F... -Compiling eomccsdt_density1_5_3_5_2.F... -Compiling eomccsdt_density1_5_3_5.F... -Compiling eomccsdt_density1_5_3_6_1.F... -Compiling eomccsdt_density1_5_3_6.F... -Compiling eomccsdt_density1_5_3.F... -Compiling eomccsdt_density1_5_4_1.F... -Compiling eomccsdt_density1_5_4_2.F... -Compiling eomccsdt_density1_5_4_3.F... -Compiling eomccsdt_density1_5_4.F... -Compiling eomccsdt_density1_5_5_1.F... -Compiling eomccsdt_density1_5_5_2.F... -Compiling eomccsdt_density1_5_5_3.F... -Compiling eomccsdt_density1_5_5.F... -Compiling eomccsdt_density1_5_6_1.F... -Compiling eomccsdt_density1_5_6_2.F... -Compiling eomccsdt_density1_5_6.F... -Compiling eomccsdt_density1_5_7_1.F... -Compiling eomccsdt_density1_5_7.F... -Compiling eomccsdt_density1_5_8_1.F... -Compiling eomccsdt_density1_5_8_2.F... -Compiling eomccsdt_density1_5_8_3.F... -Compiling eomccsdt_density1_5_8.F... -Compiling eomccsdt_density1_5_9_1.F... -Compiling eomccsdt_density1_5_9_2.F... -Compiling eomccsdt_density1_5_9.F... -Compiling eomccsdt_density1_5.F... -Compiling eomccsdt_density1_6_1.F... -Compiling eomccsdt_density1_6_2.F... -Compiling eomccsdt_density1_6_3_1.F... -Compiling eomccsdt_density1_6_3_2.F... -Compiling eomccsdt_density1_6_3.F... -Compiling eomccsdt_density1_6_4_1.F... -Compiling eomccsdt_density1_6_4_2.F... -Compiling eomccsdt_density1_6_4.F... -Compiling eomccsdt_density1_6_5_1.F... -Compiling eomccsdt_density1_6_5.F... -Compiling eomccsdt_density1_6.F... -Compiling eomccsdt_x2a_all12.F... -Compiling eomccsdt_x2a_all15.F... -Compiling eomccsdt_x2a_all18.F... -Compiling eomccsdt_x2a_all3.F... -Compiling eomccsdt_x2a_all6.F... -Compiling eomccsdt_x2a_all9.F... -Compiling eomccsdt_x2_all12.F... -Compiling eomccsdt_x2_all15.F... -Compiling eomccsdt_x2_all18.F... -Compiling eomccsdt_x2_all3.F... -Compiling eomccsdt_x2_all6.F... -Compiling eomccsdt_x2_all9.F... -Compiling eomccsdt_x3a_all12.F... -Compiling eomccsdt_x3a_all15.F... -Compiling eomccsdt_x3a_all17.F... -Compiling eomccsdt_x3a_all3.F... -Compiling eomccsdt_x3a_all6.F... -Compiling eomccsdt_x3a_all9.F... -Compiling eomccsdt_x3a.F... -Compiling eomccsdt_x3_all12.F... -Compiling eomccsdt_x3_all15.F... -Compiling eomccsdt_x3_all17.F... -Compiling eomccsdt_x3_all3.F... -Compiling eomccsdt_x3_all6.F... -Compiling eomccsdt_x3_all9.F... -Compiling eomccsdt_x3.F... -Compiling eomccsdt_y1_all12.F... -Compiling eomccsdt_y1_all15.F... -Compiling eomccsdt_y1_all18.F... -Compiling eomccsdt_y1_all20.F... -Compiling eomccsdt_y1_all3.F... -Compiling eomccsdt_y1_all6.F... -Compiling eomccsdt_y1_all9.F... -Compiling eomccsdt_y1.F... -Compiling eomccsdt_y2_all12.F... -Compiling eomccsdt_y2_all15.F... -Compiling eomccsdt_y2_all18.F... -Compiling eomccsdt_y2_all21.F... -Compiling eomccsdt_y2_all24.F... -Compiling eomccsdt_y2_all25.F... -Compiling eomccsdt_y2_all3.F... -Compiling eomccsdt_y2_all6.F... -Compiling eomccsdt_y2_all9.F... -Compiling eomccsdt_y2.F... -Compiling OFFSET_eomccsdt_1.F... -Compiling OFFSET_eomccsdt_2.F... -Compiling OFFSET_eomccsdt_3.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsdt' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsdt' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a eomccsdt_x1.o eomccsdt_x2.o eomccsdt_y3.o eomccsdt_density1.o eomccsdt_denominator.o eomccsdt_x1a.o eomccsdt_x2a.o eomccsdt_density1_1_1.o eomccsdt_density1_1_2.o eomccsdt_density1_1_3.o eomccsdt_density1_1.o eomccsdt_density1_2_1.o eomccsdt_density1_2_2_1.o eomccsdt_density1_2_2.o eomccsdt_density1_2.o eomccsdt_density1_3_1.o eomccsdt_density1_3_2.o eomccsdt_density1_3_3.o eomccsdt_density1_3_4_1.o eomccsdt_density1_3_4_2.o eomccsdt_density1_3_4_3.o eomccsdt_density1_3_4.o eomccsdt_density1_3_5_1.o eomccsdt_density1_3_5_2.o eomccsdt_density1_3_5.o eomccsdt_density1_3_6_1.o eomccsdt_density1_3_6.o eomccsdt_density1_3.o eomccsdt_density1_4_1.o eomccsdt_density1_4_2_1.o eomccsdt_density1_4_2.o eomccsdt_density1_4.o eomccsdt_density1_5_10_1.o eomccsdt_density1_5_10_2_1.o eomccsdt_density1_5_10_2_2_1.o eomccsdt_density1_5_10_2_2_2.o eomccsdt_density1_5_10_2_2.o eomccsdt_density1_5_10_2.o eomccsdt_density1_5_10_3_1.o eomccsdt_density1_5_10_3.o eomccsdt_density1_5_10.o eomccsdt_density1_5_11_1.o eomccsdt_density1_5_11.o eomccsdt_density1_5_12_1.o eomccsdt_density1_5_12.o eomccsdt_density1_5_13_1_1.o eomccsdt_density1_5_13_1.o eomccsdt_density1_5_13.o eomccsdt_density1_5_1.o eomccsdt_density1_5_2.o eomccsdt_density1_5_3_1.o eomccsdt_density1_5_3_2.o eomccsdt_density1_5_3_3.o eomccsdt_density1_5_3_4_1.o eomccsdt_density1_5_3_4_2.o eomccsdt_density1_5_3_4_3.o eomccsdt_density1_5_3_4.o eomccsdt_density1_5_3_5_1.o eomccsdt_density1_5_3_5_2.o eomccsdt_density1_5_3_5.o eomccsdt_density1_5_3_6_1.o eomccsdt_density1_5_3_6.o eomccsdt_density1_5_3.o eomccsdt_density1_5_4_1.o eomccsdt_density1_5_4_2.o eomccsdt_density1_5_4_3.o eomccsdt_density1_5_4.o eomccsdt_density1_5_5_1.o eomccsdt_density1_5_5_2.o eomccsdt_density1_5_5_3.o eomccsdt_density1_5_5.o eomccsdt_density1_5_6_1.o eomccsdt_density1_5_6_2.o eomccsdt_density1_5_6.o eomccsdt_density1_5_7_1.o eomccsdt_density1_5_7.o eomccsdt_density1_5_8_1.o eomccsdt_density1_5_8_2.o eomccsdt_density1_5_8_3.o eomccsdt_density1_5_8.o eomccsdt_density1_5_9_1.o eomccsdt_density1_5_9_2.o eomccsdt_density1_5_9.o eomccsdt_density1_5.o eomccsdt_density1_6_1.o eomccsdt_density1_6_2.o eomccsdt_density1_6_3_1.o eomccsdt_density1_6_3_2.o eomccsdt_density1_6_3.o eomccsdt_density1_6_4_1.o eomccsdt_density1_6_4_2.o eomccsdt_density1_6_4.o eomccsdt_density1_6_5_1.o eomccsdt_density1_6_5.o eomccsdt_density1_6.o eomccsdt_x2a_all12.o eomccsdt_x2a_all15.o eomccsdt_x2a_all18.o eomccsdt_x2a_all3.o eomccsdt_x2a_all6.o eomccsdt_x2a_all9.o eomccsdt_x2_all12.o eomccsdt_x2_all15.o eomccsdt_x2_all18.o eomccsdt_x2_all3.o eomccsdt_x2_all6.o eomccsdt_x2_all9.o eomccsdt_x3a_all12.o eomccsdt_x3a_all15.o eomccsdt_x3a_all17.o eomccsdt_x3a_all3.o eomccsdt_x3a_all6.o eomccsdt_x3a_all9.o eomccsdt_x3a.o eomccsdt_x3_all12.o eomccsdt_x3_all15.o eomccsdt_x3_all17.o eomccsdt_x3_all3.o eomccsdt_x3_all6.o eomccsdt_x3_all9.o eomccsdt_x3.o eomccsdt_y1_all12.o eomccsdt_y1_all15.o eomccsdt_y1_all18.o eomccsdt_y1_all20.o eomccsdt_y1_all3.o eomccsdt_y1_all6.o eomccsdt_y1_all9.o eomccsdt_y1.o eomccsdt_y2_all12.o eomccsdt_y2_all15.o eomccsdt_y2_all18.o eomccsdt_y2_all21.o eomccsdt_y2_all24.o eomccsdt_y2_all25.o eomccsdt_y2_all3.o eomccsdt_y2_all6.o eomccsdt_y2_all9.o eomccsdt_y2.o OFFSET_eomccsdt_1.o OFFSET_eomccsdt_2.o OFFSET_eomccsdt_3.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsdt' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsdt' -Making all in ccsd_alpha -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_alpha' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_alpha' -Compiling alpha_1_1_1.F... -Compiling alpha_1_1_2.F... -Compiling alpha_1_1_3_1.F... -Compiling alpha_1_1_3_2.F... -Compiling alpha_1_1_3.F... -Compiling alpha_1_1_4_1.F... -Compiling alpha_1_1_4_2.F... -Compiling alpha_1_1_4.F... -Compiling alpha_1_1_5_1.F... -Compiling alpha_1_1_5.F... -Compiling alpha_1_1_6_1.F... -Compiling alpha_1_1_6.F... -Compiling alpha_1_1.F... -Compiling alpha_1_2_1.F... -Compiling alpha_1_2_2.F... -Compiling alpha_1_2.F... -Compiling alpha_1_3_1.F... -Compiling alpha_1_3.F... -Compiling alpha_1_4_1.F... -Compiling alpha_1_4.F... -Compiling alpha_1.F... -Compiling alpha_2_1_1.F... -Compiling alpha_2_1.F... -Compiling alpha_2_2_1_1.F... -Compiling alpha_2_2_1_2.F... -Compiling alpha_2_2_1.F... -Compiling alpha_2_2_2_1.F... -Compiling alpha_2_2_2_2.F... -Compiling alpha_2_2_2.F... -Compiling alpha_2_2_3_1.F... -Compiling alpha_2_2_3.F... -Compiling alpha_2_2_4_1.F... -Compiling alpha_2_2_4.F... -Compiling alpha_2_2.F... -Compiling alpha_2_3_1_1.F... -Compiling alpha_2_3_1_2.F... -Compiling alpha_2_3_1_3_1.F... -Compiling alpha_2_3_1_3.F... -Compiling alpha_2_3_1_4_1.F... -Compiling alpha_2_3_1_4.F... -Compiling alpha_2_3_1.F... -Compiling alpha_2_3_2_1.F... -Compiling alpha_2_3_2_2.F... -Compiling alpha_2_3_2_3_1.F... -Compiling alpha_2_3_2_3.F... -Compiling alpha_2_3_2_4_1.F... -Compiling alpha_2_3_2_4.F... -Compiling alpha_2_3_2.F... -Compiling alpha_2_3_3_1.F... -Compiling alpha_2_3_3.F... -Compiling alpha_2_3_4_1.F... -Compiling alpha_2_3_4.F... -Compiling alpha_2_3_5_1.F... -Compiling alpha_2_3_5.F... -Compiling alpha_2_3_6_1.F... -Compiling alpha_2_3_6.F... -Compiling alpha_2_3_7_1.F... -Compiling alpha_2_3_7.F... -Compiling alpha_2_3_8_1.F... -Compiling alpha_2_3_8.F... -Compiling alpha_2_3_9_1_1.F... -Compiling alpha_2_3_9_1.F... -Compiling alpha_2_3_9_2_1.F... -Compiling alpha_2_3_9_2.F... -Compiling alpha_2_3_9.F... -Compiling alpha_2_3.F... -Compiling alpha_2_4_1_1.F... -Compiling alpha_2_4_1.F... -Compiling alpha_2_4.F... -Compiling alpha_2_5_10_1_1.F... -Compiling alpha_2_5_10_1.F... -Compiling alpha_2_5_10_2_1.F... -Compiling alpha_2_5_10_2.F... -Compiling alpha_2_5_10_3_1.F... -Compiling alpha_2_5_10_3.F... -Compiling alpha_2_5_10_4_1.F... -Compiling alpha_2_5_10_4.F... -Compiling alpha_2_5_10_5_1.F... -Compiling alpha_2_5_10_5.F... -Compiling alpha_2_5_10_6_1.F... -Compiling alpha_2_5_10_6.F... -Compiling alpha_2_5_10_7_1.F... -Compiling alpha_2_5_10_7.F... -Compiling alpha_2_5_10_8_1_1.F... -Compiling alpha_2_5_10_8_1.F... -Compiling alpha_2_5_10_8.F... -Compiling alpha_2_5_10.F... -Compiling alpha_2_5_11_1.F... -Compiling alpha_2_5_11_1_1.F... -Compiling alpha_2_5_1_1.F... -Compiling alpha_2_5_11.F... -Compiling alpha_2_5_12_1_1.F... -Compiling alpha_2_5_12_1.F... -Compiling alpha_2_5_1_2.F... -Compiling alpha_2_5_12.F... -Compiling alpha_2_5_13_1_1.F... -Compiling alpha_2_5_1_3_1.F... -Compiling alpha_2_5_13_1.F... -Compiling alpha_2_5_13_2_1.F... -Compiling alpha_2_5_13_2.F... -Compiling alpha_2_5_1_3.F... -Compiling alpha_2_5_13.F... -Compiling alpha_2_5_14_1_1.F... -Compiling alpha_2_5_14_1.F... -Compiling alpha_2_5_14_2_1.F... -Compiling alpha_2_5_14_2.F... -Compiling alpha_2_5_14.F... -Compiling alpha_2_5_1.F... -Compiling alpha_2_5_2_1.F... -Compiling alpha_2_5_2.F... -Compiling alpha_2_5_3_1.F... -Compiling alpha_2_5_3_2.F... -Compiling alpha_2_5_3.F... -Compiling alpha_2_5_4_1.F... -Compiling alpha_2_5_4_2_1.F... -Compiling alpha_2_5_4_2.F... -Compiling alpha_2_5_4.F... -Compiling alpha_2_5_5_1.F... -Compiling alpha_2_5_5.F... -Compiling alpha_2_5_5_2.F... -Compiling alpha_2_5_6_1.F... -Compiling alpha_2_5_6.F... -Compiling alpha_2_5_7_1.F... -Compiling alpha_2_5_7.F... -Compiling alpha_2_5_8_1.F... -Compiling alpha_2_5_8.F... -Compiling alpha_2_5_9_1.F... -Compiling alpha_2_5_9.F... -Compiling alpha_2_5.F... -Compiling alpha_2_6_1_1.F... -Compiling alpha_2_6_1.F... -Compiling alpha_2_6.F... -Compiling alpha_2_7_1_1.F... -Compiling alpha_2_7_1_2_1.F... -Compiling alpha_2_7_1_2.F... -Compiling alpha_2_7_1.F... -Compiling alpha_2_7_2_1.F... -Compiling alpha_2_7_2.F... -Compiling alpha_2_7_3_1.F... -Compiling alpha_2_7_3.F... -Compiling alpha_2_7_4_1.F... -Compiling alpha_2_7_4_2_1.F... -Compiling alpha_2_7_4_2.F... -Compiling alpha_2_7_4.F... -Compiling alpha_2_7_5_1.F... -Compiling alpha_2_7_5.F... -Compiling alpha_2_7_6_1.F... -Compiling alpha_2_7_6.F... -Compiling alpha_2_7_7_1_1.F... -Compiling alpha_2_7_7_1.F... -Compiling alpha_2_7_7.F... -Compiling alpha_2_7.F... -Compiling alpha_2_8_1_1.F... -Compiling alpha_2_8_1.F... -Compiling alpha_2_8_2_1.F... -Compiling alpha_2_8_2.F... -Compiling alpha_2_8_3_1.F... -Compiling alpha_2_8_3.F... -Compiling alpha_2_8_4_1_1.F... -Compiling alpha_2_8_4_1_2_1.F... -Compiling alpha_2_8_4_1_2.F... -Compiling alpha_2_8_4_1.F... -Compiling alpha_2_8_4_2.F... -Compiling alpha_2_8_4_3_1.F... -Compiling alpha_2_8_4_2_1.F... -Compiling alpha_2_8_4_3_2_1.F... -Compiling alpha_2_8_4_3_2.F... -Compiling alpha_2_8_4_3.F... -Compiling alpha_2_8_4_4_1.F... -Compiling alpha_2_8_4_4.F... -Compiling alpha_2_8_4_5_1_1.F... -Compiling alpha_2_8_4_5_1.F... -Compiling alpha_2_8_4_5.F... -Compiling alpha_2_8_4.F... -Compiling alpha_2_8_5_1_1.F... -Compiling alpha_2_8_5_1.F... -Compiling alpha_2_8_5_2_1.F... -Compiling alpha_2_8_5_2.F... -Compiling alpha_2_8_5.F... -Compiling alpha_2_8_6_1_1.F... -Compiling alpha_2_8_6_1.F... -Compiling alpha_2_8_6_2_1.F... -Compiling alpha_2_8_6_2.F... -Compiling alpha_2_8_6_3_1.F... -Compiling alpha_2_8_6_3.F... -Compiling alpha_2_8_6_4_1.F... -Compiling alpha_2_8_6_4.F... -Compiling alpha_2_8_6.F... -Compiling alpha_2_8_7_1_1.F... -Compiling alpha_2_8_7_1.F... -Compiling alpha_2_8_7.F... -Compiling alpha_2_8_8_1_1.F... -Compiling alpha_2_8_8_1.F... -Compiling alpha_2_8_8.F... -Compiling alpha_2_8.F... -Compiling alpha_2.F... -Compiling dip_r_1_1.F... -Compiling dip_r_1_2.F... -Compiling dip_r_1.F... -Compiling dip_r_2.F... -Compiling dip_r.F... -Compiling offset_alpha_1_1_1.F... -Compiling offset_alpha_1_1_3_1.F... -Compiling offset_alpha_1_1_4_1.F... -Compiling offset_alpha_1_1_5_1.F... -Compiling offset_alpha_1_1_6_1.F... -Compiling offset_alpha_1_2_1.F... -Compiling offset_alpha_1_3_1.F... -Compiling offset_alpha_1_4_1.F... -Compiling offset_alpha_2_1_1.F... -Compiling offset_alpha_2_2_1_1.F... -Compiling offset_alpha_2_2_1.F... -Compiling offset_alpha_2_2_2_1.F... -Compiling offset_alpha_2_2_3_1.F... -Compiling offset_alpha_2_2_4_1.F... -Compiling offset_alpha_2_3_1_1.F... -Compiling offset_alpha_2_3_1_3_1.F... -Compiling offset_alpha_2_3_1_4_1.F... -Compiling offset_alpha_2_3_1.F... -Compiling offset_alpha_2_3_2_1.F... -Compiling offset_alpha_2_3_2_3_1.F... -Compiling offset_alpha_2_3_2_4_1.F... -Compiling offset_alpha_2_3_3_1.F... -Compiling offset_alpha_2_3_4_1.F... -Compiling offset_alpha_2_3_5_1.F... -Compiling offset_alpha_2_3_6_1.F... -Compiling offset_alpha_2_3_7_1.F... -Compiling offset_alpha_2_3_8_1.F... -Compiling offset_alpha_2_3_9_1_1.F... -Compiling offset_alpha_2_3_9_1.F... -Compiling offset_alpha_2_3_9_2_1.F... -Compiling offset_alpha_2_4_1_1.F... -Compiling offset_alpha_2_4_1.F... -Compiling offset_alpha_2_5_10_1_1.F... -Compiling offset_alpha_2_5_10_1.F... -Compiling offset_alpha_2_5_10_2_1.F... -Compiling offset_alpha_2_5_10_3_1.F... -Compiling offset_alpha_2_5_10_4_1.F... -Compiling offset_alpha_2_5_10_5_1.F... -Compiling offset_alpha_2_5_10_6_1.F... -Compiling offset_alpha_2_5_10_7_1.F... -Compiling offset_alpha_2_5_10_8_1_1.F... -Compiling offset_alpha_2_5_10_8_1.F... -Compiling offset_alpha_2_5_11_1_1.F... -Compiling offset_alpha_2_5_11_1.F... -Compiling offset_alpha_2_5_1_1.F... -Compiling offset_alpha_2_5_12_1_1.F... -Compiling offset_alpha_2_5_12_1.F... -Compiling offset_alpha_2_5_13_1_1.F... -Compiling offset_alpha_2_5_1_3_1.F... -Compiling offset_alpha_2_5_13_1.F... -Compiling offset_alpha_2_5_13_2_1.F... -Compiling offset_alpha_2_5_14_1_1.F... -Compiling offset_alpha_2_5_14_1.F... -Compiling offset_alpha_2_5_14_2_1.F... -Compiling offset_alpha_2_5_1.F... -Compiling offset_alpha_2_5_2_1.F... -Compiling offset_alpha_2_5_3_1.F... -Compiling offset_alpha_2_5_4_1.F... -Compiling offset_alpha_2_5_4_2_1.F... -Compiling offset_alpha_2_5_5_1.F... -Compiling offset_alpha_2_5_6_1.F... -Compiling offset_alpha_2_5_7_1.F... -Compiling offset_alpha_2_5_8_1.F... -Compiling offset_alpha_2_5_9_1.F... -Compiling offset_alpha_2_6_1_1.F... -Compiling offset_alpha_2_6_1.F... -Compiling offset_alpha_2_7_1_1.F... -Compiling offset_alpha_2_7_1_2_1.F... -Compiling offset_alpha_2_7_2_1.F... -Compiling offset_alpha_2_7_1.F... -Compiling offset_alpha_2_7_3_1.F... -Compiling offset_alpha_2_7_4_1.F... -Compiling offset_alpha_2_7_4_2_1.F... -Compiling offset_alpha_2_7_5_1.F... -Compiling offset_alpha_2_7_6_1.F... -Compiling offset_alpha_2_7_7_1_1.F... -Compiling offset_alpha_2_7_7_1.F... -Compiling offset_alpha_2_8_1_1.F... -Compiling offset_alpha_2_8_1.F... -Compiling offset_alpha_2_8_2_1.F... -Compiling offset_alpha_2_8_3_1.F... -Compiling offset_alpha_2_8_4_1_1.F... -Compiling offset_alpha_2_8_4_1_2_1.F... -Compiling offset_alpha_2_8_4_1.F... -Compiling offset_alpha_2_8_4_2_1.F... -Compiling offset_alpha_2_8_4_3_1.F... -Compiling offset_alpha_2_8_4_3_2_1.F... -Compiling offset_alpha_2_8_4_4_1.F... -Compiling offset_alpha_2_8_4_5_1_1.F... -Compiling offset_alpha_2_8_4_5_1.F... -Compiling offset_alpha_2_8_5_1_1.F... -Compiling offset_alpha_2_8_5_1.F... -Compiling offset_alpha_2_8_5_2_1.F... -Compiling offset_alpha_2_8_6_1_1.F... -Compiling offset_alpha_2_8_6_1.F... -Compiling offset_alpha_2_8_6_2_1.F... -Compiling offset_alpha_2_8_6_3_1.F... -Compiling offset_alpha_2_8_6_4_1.F... -Compiling offset_alpha_2_8_7_1_1.F... -Compiling offset_alpha_2_8_7_1.F... -Compiling offset_alpha_2_8_8_1_1.F... -Compiling offset_alpha_2_8_8_1.F... -Compiling offset_dip_r_1_1.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_alpha' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_alpha' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a alpha_1_1_1.o alpha_1_1_2.o alpha_1_1_3_1.o alpha_1_1_3_2.o alpha_1_1_3.o alpha_1_1_4_1.o alpha_1_1_4_2.o alpha_1_1_4.o alpha_1_1_5_1.o alpha_1_1_5.o alpha_1_1_6_1.o alpha_1_1_6.o alpha_1_1.o alpha_1_2_1.o alpha_1_2_2.o alpha_1_2.o alpha_1_3_1.o alpha_1_3.o alpha_1_4_1.o alpha_1_4.o alpha_1.o alpha_2_1_1.o alpha_2_1.o alpha_2_2_1_1.o alpha_2_2_1_2.o alpha_2_2_1.o alpha_2_2_2_1.o alpha_2_2_2_2.o alpha_2_2_2.o alpha_2_2_3_1.o alpha_2_2_3.o alpha_2_2_4_1.o alpha_2_2_4.o alpha_2_2.o alpha_2_3_1_1.o alpha_2_3_1_2.o alpha_2_3_1_3_1.o alpha_2_3_1_3.o alpha_2_3_1_4_1.o alpha_2_3_1_4.o alpha_2_3_1.o alpha_2_3_2_1.o alpha_2_3_2_2.o alpha_2_3_2_3_1.o alpha_2_3_2_3.o alpha_2_3_2_4_1.o alpha_2_3_2_4.o alpha_2_3_2.o alpha_2_3_3_1.o alpha_2_3_3.o alpha_2_3_4_1.o alpha_2_3_4.o alpha_2_3_5_1.o alpha_2_3_5.o alpha_2_3_6_1.o alpha_2_3_6.o alpha_2_3_7_1.o alpha_2_3_7.o alpha_2_3_8_1.o alpha_2_3_8.o alpha_2_3_9_1_1.o alpha_2_3_9_1.o alpha_2_3_9_2_1.o alpha_2_3_9_2.o alpha_2_3_9.o alpha_2_3.o alpha_2_4_1_1.o alpha_2_4_1.o alpha_2_4.o alpha_2_5_10_1_1.o alpha_2_5_10_1.o alpha_2_5_10_2_1.o alpha_2_5_10_2.o alpha_2_5_10_3_1.o alpha_2_5_10_3.o alpha_2_5_10_4_1.o alpha_2_5_10_4.o alpha_2_5_10_5_1.o alpha_2_5_10_5.o alpha_2_5_10_6_1.o alpha_2_5_10_6.o alpha_2_5_10_7_1.o alpha_2_5_10_7.o alpha_2_5_10_8_1_1.o alpha_2_5_10_8_1.o alpha_2_5_10_8.o alpha_2_5_10.o alpha_2_5_11_1_1.o alpha_2_5_11_1.o alpha_2_5_1_1.o alpha_2_5_11.o alpha_2_5_12_1_1.o alpha_2_5_12_1.o alpha_2_5_1_2.o alpha_2_5_12.o alpha_2_5_13_1_1.o alpha_2_5_1_3_1.o alpha_2_5_13_1.o alpha_2_5_13_2_1.o alpha_2_5_13_2.o alpha_2_5_1_3.o alpha_2_5_13.o alpha_2_5_14_1_1.o alpha_2_5_14_1.o alpha_2_5_14_2_1.o alpha_2_5_14_2.o alpha_2_5_14.o alpha_2_5_1.o alpha_2_5_2_1.o alpha_2_5_2.o alpha_2_5_3_1.o alpha_2_5_3_2.o alpha_2_5_3.o alpha_2_5_4_1.o alpha_2_5_4_2_1.o alpha_2_5_4_2.o alpha_2_5_4.o alpha_2_5_5_1.o alpha_2_5_5_2.o alpha_2_5_5.o alpha_2_5_6_1.o alpha_2_5_6.o alpha_2_5_7_1.o alpha_2_5_7.o alpha_2_5_8_1.o alpha_2_5_8.o alpha_2_5_9_1.o alpha_2_5_9.o alpha_2_5.o alpha_2_6_1_1.o alpha_2_6_1.o alpha_2_6.o alpha_2_7_1_1.o alpha_2_7_1_2_1.o alpha_2_7_1_2.o alpha_2_7_1.o alpha_2_7_2_1.o alpha_2_7_2.o alpha_2_7_3_1.o alpha_2_7_3.o alpha_2_7_4_1.o alpha_2_7_4_2_1.o alpha_2_7_4_2.o alpha_2_7_4.o alpha_2_7_5_1.o alpha_2_7_5.o alpha_2_7_6_1.o alpha_2_7_6.o alpha_2_7_7_1_1.o alpha_2_7_7_1.o alpha_2_7_7.o alpha_2_7.o alpha_2_8_1_1.o alpha_2_8_1.o alpha_2_8_2_1.o alpha_2_8_2.o alpha_2_8_3_1.o alpha_2_8_3.o alpha_2_8_4_1_1.o alpha_2_8_4_1_2_1.o alpha_2_8_4_1_2.o alpha_2_8_4_1.o alpha_2_8_4_2_1.o alpha_2_8_4_2.o alpha_2_8_4_3_1.o alpha_2_8_4_3_2_1.o alpha_2_8_4_3_2.o alpha_2_8_4_3.o alpha_2_8_4_4_1.o alpha_2_8_4_4.o alpha_2_8_4_5_1_1.o alpha_2_8_4_5_1.o alpha_2_8_4_5.o alpha_2_8_4.o alpha_2_8_5_1_1.o alpha_2_8_5_1.o alpha_2_8_5_2_1.o alpha_2_8_5_2.o alpha_2_8_5.o alpha_2_8_6_1_1.o alpha_2_8_6_1.o alpha_2_8_6_2_1.o alpha_2_8_6_2.o alpha_2_8_6_3_1.o alpha_2_8_6_3.o alpha_2_8_6_4_1.o alpha_2_8_6_4.o alpha_2_8_6.o alpha_2_8_7_1_1.o alpha_2_8_7_1.o alpha_2_8_7.o alpha_2_8_8_1_1.o alpha_2_8_8_1.o alpha_2_8_8.o alpha_2_8.o alpha_2.o dip_r_1_1.o dip_r_1_2.o dip_r_1.o dip_r_2.o dip_r.o offset_alpha_1_1_1.o offset_alpha_1_1_3_1.o offset_alpha_1_1_4_1.o offset_alpha_1_1_5_1.o offset_alpha_1_1_6_1.o offset_alpha_1_2_1.o offset_alpha_1_3_1.o offset_alpha_1_4_1.o offset_alpha_2_1_1.o offset_alpha_2_2_1_1.o offset_alpha_2_2_1.o offset_alpha_2_2_2_1.o offset_alpha_2_2_3_1.o offset_alpha_2_2_4_1.o offset_alpha_2_3_1_1.o offset_alpha_2_3_1_3_1.o offset_alpha_2_3_1_4_1.o offset_alpha_2_3_1.o offset_alpha_2_3_2_1.o offset_alpha_2_3_2_3_1.o offset_alpha_2_3_2_4_1.o offset_alpha_2_3_3_1.o offset_alpha_2_3_4_1.o offset_alpha_2_3_5_1.o offset_alpha_2_3_6_1.o offset_alpha_2_3_7_1.o offset_alpha_2_3_8_1.o offset_alpha_2_3_9_1_1.o offset_alpha_2_3_9_1.o offset_alpha_2_3_9_2_1.o offset_alpha_2_4_1_1.o offset_alpha_2_4_1.o offset_alpha_2_5_10_1_1.o offset_alpha_2_5_10_1.o offset_alpha_2_5_10_2_1.o offset_alpha_2_5_10_3_1.o offset_alpha_2_5_10_4_1.o offset_alpha_2_5_10_5_1.o offset_alpha_2_5_10_6_1.o offset_alpha_2_5_10_7_1.o offset_alpha_2_5_10_8_1_1.o offset_alpha_2_5_10_8_1.o offset_alpha_2_5_11_1_1.o offset_alpha_2_5_11_1.o offset_alpha_2_5_1_1.o offset_alpha_2_5_12_1_1.o offset_alpha_2_5_12_1.o offset_alpha_2_5_13_1_1.o offset_alpha_2_5_1_3_1.o offset_alpha_2_5_13_1.o offset_alpha_2_5_13_2_1.o offset_alpha_2_5_14_1_1.o offset_alpha_2_5_14_1.o offset_alpha_2_5_14_2_1.o offset_alpha_2_5_1.o offset_alpha_2_5_2_1.o offset_alpha_2_5_3_1.o offset_alpha_2_5_4_1.o offset_alpha_2_5_4_2_1.o offset_alpha_2_5_5_1.o offset_alpha_2_5_6_1.o offset_alpha_2_5_7_1.o offset_alpha_2_5_8_1.o offset_alpha_2_5_9_1.o offset_alpha_2_6_1_1.o offset_alpha_2_6_1.o offset_alpha_2_7_1_1.o offset_alpha_2_7_1_2_1.o offset_alpha_2_7_1.o offset_alpha_2_7_2_1.o offset_alpha_2_7_3_1.o offset_alpha_2_7_4_1.o offset_alpha_2_7_4_2_1.o offset_alpha_2_7_5_1.o offset_alpha_2_7_6_1.o offset_alpha_2_7_7_1_1.o offset_alpha_2_7_7_1.o offset_alpha_2_8_1_1.o offset_alpha_2_8_1.o offset_alpha_2_8_2_1.o offset_alpha_2_8_3_1.o offset_alpha_2_8_4_1_1.o offset_alpha_2_8_4_1_2_1.o offset_alpha_2_8_4_1.o offset_alpha_2_8_4_2_1.o offset_alpha_2_8_4_3_1.o offset_alpha_2_8_4_3_2_1.o offset_alpha_2_8_4_4_1.o offset_alpha_2_8_4_5_1_1.o offset_alpha_2_8_4_5_1.o offset_alpha_2_8_5_1_1.o offset_alpha_2_8_5_1.o offset_alpha_2_8_5_2_1.o offset_alpha_2_8_6_1_1.o offset_alpha_2_8_6_1.o offset_alpha_2_8_6_2_1.o offset_alpha_2_8_6_3_1.o offset_alpha_2_8_6_4_1.o offset_alpha_2_8_7_1_1.o offset_alpha_2_8_7_1.o offset_alpha_2_8_8_1_1.o offset_alpha_2_8_8_1.o offset_dip_r_1_1.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_alpha' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_alpha' -Making all in ccsd_beta -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_beta' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_beta' -Compiling beta_1_all.F... -Compiling beta_2_all.F... -Compiling beta_3_all.F... -Compiling beta_4_all.F... -Compiling beta_all_offsets.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_beta' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_beta' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a beta_1_all.o beta_2_all.o beta_3_all.o beta_4_all.o beta_all_offsets.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_beta' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_beta' -Making all in ccsd_yr -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_yr' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_yr' -Compiling ccsd_y_o1.F... -Compiling ccsd_y_o2.F... -Compiling ccsd_yr1.F... -Compiling ccsd_yr2.F... -Compiling ccsd_y_tr1.F... -Compiling ccsd_y_tr2.F... -Compiling alpha_2_yr.F... -Compiling ccsd_lr_d1_hh.F... -Compiling ccsd_lr_d1_ph.F... -Compiling ccsd_lr_d1_hp.F... -Compiling ccsd_lr_d1_pp.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_yr' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_yr' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a ccsd_y_o1.o ccsd_y_o2.o ccsd_yr1.o ccsd_yr2.o ccsd_y_tr1.o ccsd_y_tr2.o alpha_2_yr.o ccsd_lr_d1_hh.o ccsd_lr_d1_ph.o ccsd_lr_d1_hp.o ccsd_lr_d1_pp.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_yr' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_yr' -Making all in response -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/response' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/response' -Compiling ccsd_o1.F... -Compiling ccsd_o2.F... -Compiling eomccsd_o1.F... -Compiling eomccsd_o2.F... -Compiling ccsdt_o1.F... -Compiling ccsdt_o2.F... -Compiling ccsdt_o3.F... -Compiling ccsdtq_o1.F... -Compiling ccsdtq_o2.F... -Compiling ccsdtq_o3.F... -Compiling ccsdtq_o4.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/response' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/response' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a ccsd_o1.o ccsd_o2.o eomccsd_o1.o eomccsd_o2.o ccsdt_o1.o ccsdt_o2.o ccsdt_o3.o ccsdtq_o1.o ccsdtq_o2.o ccsdtq_o3.o ccsdtq_o4.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/response' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/response' -Making all in mrcc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc' -Compiling tce_mrcc_input.F... -Making all in include -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/include' -tce_mrcc_input.F:127:55: - - 87 | if (.not.rtdb_put(rtdb,'mrcc:usescffermiv',mt_log,1,.true.)) - | 2 -...... - 127 | if (.not.rtdb_put(rtdb,'mrcc:subsize',mt_int,1,isubsize)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/include' -Compiling tce_mrcc_energy.F... -Compiling tce_mrcc_readref.F... -Compiling tce_mrcc_calcexcit.F... -Compiling tce_mrcc_sortint.F... -Compiling tce_mrcc_tile.F... -Compiling tce_mrcc_macpy.F... -Compiling tce_mrcc_fillindexarray.F... -Compiling tce_mrcc_uhf.F... -Compiling create_mr_evl_sorted.F... -Compiling pgcreatefile.F... -Compiling tce_mrcc_mo2e.F... -Compiling tce_mrcc_ao2e.F... -Compiling tce_subnxtask.F... -tce_mrcc_energy.F:207:57: - - 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) - | 2 -...... - 207 | if (.not.rtdb_get(rtdb,'mrcc:icheckpoint',mt_int,1,icheckpoint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tce_mrcc_energy.F:2160:54: - - 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 2160 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,epsilon+enrep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tce_mrcc_energy.F:3172:72: - - 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling tce_mrcc_sublock.c... -tce_mrcc_tile.F:180:50: - - 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling eaf_mrcc.F... -tce_subnxtask.F:85:72: - - 85 | end - | ^ -Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] -tce_subnxtask.F:1:32: - - 1 | integer function nxtasksub(nproc,ichunk,p_handle) - | ^ -note: '__result_nxtasksub' was declared here -Compiling tce_t3ac_offset.F... -Compiling tce_t4ac_offset.F... -Compiling tce_mrcc_refs_sym.F... -Compiling tce_mrcc_force_orben.F... -Compiling tce_mrcc_diis_init.F... -Compiling tce_mrcc_heff.F... -Compiling tce_mrcc_diis.F... -Compiling tce_mrcc_jacobi_t1.F... -Compiling tce_mrcc_jacobi_t2.F... -Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_daxfile.F... -Compiling tce_mrcc_diis_tidy.F... -Compiling tce_jacobi_sub_t1.F... -tce_mrcc_heff.F:1274:58: - - 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) - | 2 -...... - 1274 | if (.not.rtdb_get(rtdb,'mrcc:rootmuc'//ds,mt_dbl,1,dvalue)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tce_mrcc_heff.F:1454:46: - - 1224 | call ga_brdcst(Msg_Vec_EVal+21,dbl_mb(k_sqc), - | 2 -...... - 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling tce_jacobi_sub_t2.F... -tce_mrcc_tile.F:671:72: - - 671 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_tile.F:45:15: - - 45 | integer nblocks_a,nblocks_ia - | ^~~~~~~~~ -note: 'nblocks_a' was declared here -Compiling tce_mrcc_c1.F... -Compiling tce_mrcc_c1_offset.F... -Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c2_offset.F... -Compiling tce_mrcc_mul_1.F... -Compiling tce_mrcc_mul_2.F... -Compiling tce_mrcc_diis_save.F... -Compiling tce_mrcc_diis_new.F... -Compiling tce_mrcc_create_cas1.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/include' -Making all in ccsd -Compiling atpart_nalength_mrcc.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd' -Compiling new_ga4ind_N5uhf_mrcc_lm2.F... -tce_mrcc_create_cas1.F:109:14: - - 109 | if(k.le.(id+ia)) iacounts(k) = 1 - | ^ -Warning: 'ia' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_create_cas1.F:24:20: - - 24 | integer id,ia,ib - | ^~ -note: 'ia' was declared here -tce_mrcc_create_cas1.F:119:72: - - 119 | do k=1,id+ib - | ^ -Warning: 'ib' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_create_cas1.F:24:23: - - 24 | integer id,ia,ib - | ^~ -note: 'ib' was declared here -tce_mrcc_create_cas1.F:119:72: - - 119 | do k=1,id+ib - | ^ -Warning: 'id' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_create_cas1.F:24:17: - - 24 | integer id,ia,ib - | ^~ -note: 'id' was declared here -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd' -Compiling mr_ccsd_e.F... -Compiling mr_ccsd_t1.F... -Compiling mr_ccsd_t2.F... -Compiling mr_ccsd_dcl.F... -Compiling T2_C2_1.F... -Compiling T2_C2.F... -Compiling T2_pg_C2_1.F... -Compiling T2_pg_C2.F... -tce_mrcc_heff.F:1621:28: - - 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN - | ^ -Warning: 'count' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_heff.F:1506:17: - - 1506 | INTEGER count - | ^~~~~ -note: 'count' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a mr_ccsd_e.o mr_ccsd_t1.o mr_ccsd_t2.o mr_ccsd_dcl.o T2_C2_1.o T2_C2.o T2_pg_C2_1.o T2_pg_C2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd' -Making all in ccsd_sub -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_sub' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_sub' -Compiling ccsd_st1.F... -Compiling ccsd_st2.F... -Compiling ccsd_se.F... -Compiling ccsd_dcl_sub.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_sub' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_sub' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a ccsd_st1.o ccsd_st2.o ccsd_se.o ccsd_dcl_sub.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_sub' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_sub' -Making all in ccsd_t -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_t' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_t' -Compiling tce_mrcc_q3vnt1.F... -Compiling tce_mrcc_q3vnt2.F... -Compiling tce_mrcc_q3fnt2.F... -Compiling tce_mrcc_ccsdpt.F... -Compiling tce_mrcc_ccsdpt_subg.F... -Compiling tce_mrcc_q3vnt1_subg.F... -Compiling tce_mrcc_q3fnt2_subg.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_t' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_t' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a tce_mrcc_q3vnt1.o tce_mrcc_q3vnt2.o tce_mrcc_q3fnt2.o tce_mrcc_ccsdpt.o tce_mrcc_ccsdpt_subg.o tce_mrcc_q3vnt1_subg.o tce_mrcc_q3fnt2_subg.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_t' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_t' -Making all in uss -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/uss' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/uss' -Compiling tce_uss_offdiagonal_1.F... -Compiling tce_uss_offdiagonal_2.F... -Compiling tce_uss_offdiagonal_3.F... -Compiling tce_uss_offdiagonal_4.F... -Compiling ccsd_r3.F... -Compiling ccsd_r4.F... -Compiling tce_uss_aux.F... -Compiling tce_uss_T1_R1.F... -Compiling tce_uss_T2_R2.F... -tce_uss_offdiagonal_4.F:80:72: - - 80 | &b,t_h2b,t_h3b,t_h4b,t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_r4a' is used uninitialized [-Wuninitialized] -tce_uss_offdiagonal_4.F:33:21: - - 33 | integer l_r4a,k_r4a - | ^~~~~ -note: 'k_r4a' declared here -tce_uss_offdiagonal_1.F:376:11: - - 376 | if(ioff1.ne.ioff) then - | ^ -Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_1.F:38:32: - - 38 | integer sizenew,ihashold,ioff,sizenew1,ioff1,ioff2 - | ^~~~ -note: 'ioff' was declared here -tce_uss_offdiagonal_2.F:417:11: - - 417 | if(ioff1.ne.ioff) then - | ^ -Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_2.F:42:32: - - 42 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 - | ^~~~ -note: 'ioff' was declared here -tce_uss_offdiagonal_3.F:462:11: - - 462 | if(ioff1.ne.ioff) then - | ^ -Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_3.F:57:32: - - 57 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 - | ^~~~ -note: 'ioff' was declared here -tce_uss_offdiagonal_4.F:465:11: - - 465 | if(ioff1.ne.ioff) then - | ^ -Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_4.F:49:32: - - 49 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 - | ^~~~ -note: 'ioff' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/uss' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/uss' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a tce_uss_offdiagonal_1.o tce_uss_offdiagonal_2.o tce_uss_offdiagonal_3.o tce_uss_offdiagonal_4.o ccsd_r3.o ccsd_r4.o tce_uss_aux.o tce_uss_T1_R1.o tce_uss_T2_R2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/uss' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/uss' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a tce_mrcc_input.o tce_mrcc_energy.o tce_mrcc_readref.o tce_mrcc_calcexcit.o tce_mrcc_sortint.o tce_mrcc_tile.o tce_mrcc_macpy.o tce_mrcc_fillindexarray.o tce_mrcc_uhf.o create_mr_evl_sorted.o pgcreatefile.o tce_mrcc_mo2e.o tce_mrcc_ao2e.o tce_subnxtask.o tce_mrcc_sublock.o eaf_mrcc.o tce_t3ac_offset.o tce_t4ac_offset.o tce_mrcc_refs_sym.o tce_mrcc_force_orben.o tce_mrcc_diis_init.o tce_mrcc_heff.o tce_mrcc_diis.o tce_mrcc_jacobi_t1.o tce_mrcc_jacobi_t2.o tce_mrcc_gacp.o tce_mrcc_daxfile.o tce_mrcc_diis_tidy.o tce_jacobi_sub_t1.o tce_jacobi_sub_t2.o tce_mrcc_c1.o tce_mrcc_c1_offset.o tce_mrcc_c2.o tce_mrcc_c2_offset.o tce_mrcc_mul_1.o tce_mrcc_mul_2.o tce_mrcc_diis_save.o tce_mrcc_diis_new.o tce_mrcc_create_cas1.o atpart_nalength_mrcc.o new_ga4ind_N5uhf_mrcc_lm2.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce' -(standard_in) 1: syntax error -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a tce_input.o tce_init.o tce_energy.o tce_energy_fragment.o tce_tile.o tce_ao1e.o tce_mo1e.o tce_ao2e.o tce_filename.o createfile.o deletefile.o reconcilefile.o dratoga.o gatodra.o gatoeaf.o get_block.o put_block.o add_block.o tce_tidy.o sf_test.o hbar.o tce_mo2e.o tce_mo1e_offset.o tce_mo2e_offset.o tce_e_offset.o tce_guess_t1.o tce_guess_t2.o tce_zero.o tce_print_x1.o tce_print_x2.o tce_residual_t1.o tce_residual_t2.o tce_residual_t3.o tce_residual_t4.o ma_pack.o sf_print.o ma_print_compact.o ma_scale.o copyfile.o ddotfile.o daxfile.o daxpyfile.o dscalfile.o tce_aod1.o tce_nud1.o tce_mod1.o tce_mod1_offset.o sym_abelian_axis.o tce_mod1_new.o tce_mod1_offset_new.o tce_eom_init.o tce_eom_tidy.o tce_eom_xdiagon.o tce_eom_ydiagon.o tce_t1_offset.o tce_t2_offset.o tce_t3_offset.o tce_t4_offset.o tce_x1_offset.o tce_x2_offset.o tce_x3_offset.o tce_x4_offset.o tce_y1_offset.o tce_y2_offset.o tce_y3_offset.o tce_y4_offset.o tce_mbpt2.o tce_restricted.o tce_hash.o get_hash_block.o put_hash_block.o add_hash_block.o tce_residual_t3a.o tce_t3a_offset.o tce_x3a_offset.o tce_cholesky.o tce_ao2e_cholesky.o tce_ao2e_cholesky_2d.o tce_ao2e_cholesky_4d.o e2_offset_2_offset.o get_block_ind.o get_block_ind_sf.o tce_hash_ind.o tce_mo2e_offset_intorb.o tce_mo2e_offset_size.o tce_mo2e_trans.o atpart_nalength.o tce_mo2e_zones_4a_disk_ga.o tce_mo2e_zones_4a_disk_ga_chop.o tce_mo2e_zones_4a_disk_2s_new.o tce_restart.o tce_restart_triples.o tce_restart_quadruples.o tce_dens_hh_offset.o tce_dens_hp_offset.o tce_dens_pp_offset.o tce_dens_ph_offset.o get_mo_rdm_hh.o get_mo_rdm_hp.o get_mo_rdm_ph.o get_mo_rdm_pp.o ao_rdm_write.o tce_prop_start.o tce_property.o tce_diagnose_t1.o tce_fourindex_driver.o tce_fock_create.o tce_multipole_create.o tce_reference_check.o tce_fourindex_cleanup.o tce_fock_destroy.o tce_multipole_destroy.o tce_create_t1.o tce_create_t2.o tce_create_t3.o tce_create_t4.o tce_create_x1.o tce_create_x2.o tce_create_x3.o tce_create_x4.o tce_create_y1.o tce_create_y2.o tce_create_y3.o tce_create_y4.o tce_clone_x1.o tce_clone_x2.o tce_clone_x3.o tce_clone_x4.o tce_clone_y1.o tce_clone_y2.o tce_clone_y3.o tce_clone_y4.o tce_t1_offset_new.o tce_t2_offset_new.o tce_t3_offset_new.o tce_t4_offset_new.o tce_x1_offset_new.o tce_x2_offset_new.o tce_x3_offset_new.o tce_x4_offset_new.o tce_y1_offset_new.o tce_y2_offset_new.o tce_y3_offset_new.o tce_y4_offset_new.o tce_ccsd_driver.o tce_ccsdt_driver.o tce_ccsdtq_driver.o tce_ccsd_perturbative.o tce_ccsd_lambda_perturbative.o tce_ccsd_lambda_driver.o tce_ccsdt_lambda_driver.o tce_ccsdtq_lambda_driver.o tce_ccsd_response_driver.o tce_ccsdt_response_driver.o tce_ccsdtq_response_driver.o tce_ccsd_symm_polar.o tce_ccsdt_symm_polar.o tce_ccsdtq_symm_polar.o tce_ccsd_lambda_response_driver.o tce_ccsd_asym_polar.o tce_ccsd_hyperpolar.o tce_ao2e_new.o tce_mo2e_new.o tce_tile_new.o tce_init_new.o tce_mo2e_zones_4a_disk_4s_new_patch.o tce_mo2e_zones_4a_disk_4s_new_patch_m2.o tce_mo2e_zones_4a_disk_4s_new_patch_m3.o tce_ao2e_disk.o tce_mo2e_disk.o tce_mo2e_disk_2eorb.o tce_mo2e_incore_2eorb.o tce_mo2e_incore_2eorb_split.o tce_mo2e_hybrid_2eorb_split.o tce_mo2e_offset_intorb_hybrid.o tce_mo2e_2emet3.o tce_mo2e_2emet3_n5.o tce_mo2e_2emet4.o tce_mo2e_2emet4_n5.o get_hash_block_ma.o ccsd_energy_loc.o cc2_energy.o ccsd_lambda.o ccsd_lr_alpha.o ccsd_qr_beta.o tce_dgeev.o tce_schmidt.o tensor_read_write.o tce_diis_act.o tce_mo2e_zones_4a_disk_ga_act.o tce_mo2e_zones_4a_disk_ga_chop_act.o tce_t2a_offset.o tce_x2a_offset.o new_ga4ind_N5.o new4ind_N5_osu.o tce_mo2e_zones_4a_disk_ga_N5.o tce_mo2e_zones_4a_disk_ga_chop_N5.o tce_eom_xguess.o tce_eom_yguess.o ma_transpose.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libtce.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce' -Making libraries in bq -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -Compiling bq_input.F... -Compiling bq_data.F... -Compiling bq_rtdb.F... -Compiling bq_main.F... -Compiling bq_force.F... -Compiling bq_checksum.F... -bq_rtdb.F:109:50: - - 102 | if(.not. rtdb_put(irtdb,tag,mt_int,1,ncent)) - | 2 -...... - 109 | if(.not. rtdb_put(irtdb,tag,mt_dbl,3*ncent,dbl_mb(i_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -bq_input.F:49:56: - - 49 | if (.not. rtdb_get(rtdb, 'bq:max_nbq', mt_int, 1, max_nbq)) - | 1 -...... - 523 | & mt_dbl,ncenter_tmp,charge)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbq.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbq.a bq_input.o bq_data.o bq_rtdb.o bq_main.o bq_force.o bq_checksum.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbq.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbq.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -Making libraries in mm -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mm' -Compiling mm_input.F... -Compiling mm_data.F... -Compiling mm_coords.F... -Compiling mm_vdw.F... -Compiling mm_bond_coords.F... -Compiling mm_link.F... -Compiling mm_bond.F... -Compiling mm_geom.F... -Compiling mm_vdw_coords.F... -Compiling mm_bq.F... -Compiling mm_neb.F... -Compiling mm_cons.F... -mm_cons.F:68:29: - - 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) - | 2 -...... - 68 | + ns,dbl_mb(i_as))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mm_neb.F:46:52: - - 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) - | 1 -...... - 194 | if(.not.rtdb_get(rtdb,'mm:scnb_adjust',mt_log,1,scnb_adj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -mm_neb.F:143:72: - - 143 | & call errquit("error getting crdparm "//pname,0 -1) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -mm_link.F:550:49: - - 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) - | 2 -...... - 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mm_link.F:365:72: - - 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:15: - - 297 | integer i_i, i_j - | ^~~ -note: 'i_i' was declared here -mm_link.F:368:72: - - 368 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale - | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:20: - - 297 | integer i_i, i_j - | ^~~ -note: 'i_j' was declared here -mm_link.F:487:72: - - 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:15: - - 420 | integer i_i, i_j - | ^~~ -note: 'i_i' was declared here -mm_link.F:490:72: - - 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale - | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:20: - - 420 | integer i_i, i_j - | ^~~ -note: 'i_j' was declared here -mm_bond.F:1508:72: - - 1508 | xij = br(1,i1)-br(1,i2) - | ^ -Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1454:15: - - 1454 | integer i1, i2, i3, i4 - | ^~ -note: 'i1' was declared here -mm_bond.F:1508:72: - - 1508 | xij = br(1,i1)-br(1,i2) - | ^ -Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1454:19: - - 1454 | integer i1, i2, i3, i4 - | ^~ -note: 'i2' was declared here -mm_bond.F:1511:72: - - 1511 | xkj = br(1,i3)-br(1,i2) - | ^ -Warning: 'i3' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1454:23: - - 1454 | integer i1, i2, i3, i4 - | ^~ -note: 'i3' was declared here -mm_bond.F:1514:72: - - 1514 | xkl = br(1,i3)-br(1,i4) - | ^ -Warning: 'i4' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1454:27: - - 1454 | integer i1, i2, i3, i4 - | ^~ -note: 'i4' was declared here -mm_bond.F:1170:72: - - 1170 | xij = br(1,i1) - br(1,i2) - | ^ -Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1140:15: - - 1140 | integer i1, i2, i3 - | ^~ -note: 'i1' was declared here -mm_bond.F:1170:72: - - 1170 | xij = br(1,i1) - br(1,i2) - | ^ -Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1140:19: - - 1140 | integer i1, i2, i3 - | ^~ -note: 'i2' was declared here -mm_bond.F:1173:72: - - 1173 | xkj = br(1,i3) - br(1,i2) - | ^ -Warning: 'i3' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1140:23: - - 1140 | integer i1, i2, i3 - | ^~ -note: 'i3' was declared here -mm_link.F:828:72: - - 828 | rh = rq - (rq-rl)*a - | ^ -Warning: 'rl' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:812:27: - - 812 | double precision rq,rl,rh - | ^~ -note: 'rl' was declared here -mm_link.F:828:72: - - 828 | rh = rq - (rq-rl)*a - | ^ -Warning: 'rq' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:812:24: - - 812 | double precision rq,rl,rh - | ^~ -note: 'rq' was declared here -mm_bond.F:1651:72: - - 1651 | xij = br(1,i1)-br(1,i2) - | ^ -Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1597:15: - - 1597 | integer i1, i2, i3, i4 - | ^~ -note: 'i1' was declared here -mm_bond.F:1651:72: - - 1651 | xij = br(1,i1)-br(1,i2) - | ^ -Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1597:19: - - 1597 | integer i1, i2, i3, i4 - | ^~ -note: 'i2' was declared here -mm_bond.F:1654:72: - - 1654 | xkj = br(1,i3)-br(1,i2) - | ^ -Warning: 'i3' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1597:23: - - 1597 | integer i1, i2, i3, i4 - | ^~ -note: 'i3' was declared here -mm_bond.F:1657:72: - - 1657 | xkl = br(1,i3)-br(1,i4) - | ^ -Warning: 'i4' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1597:27: - - 1597 | integer i1, i2, i3, i4 - | ^~ -note: 'i4' was declared here -mm_data.F:574:51: - - 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) - | 1 -...... - 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mm_data.F:418:29: - - 289 | call ga_brdcst(msg_smd,e, - | 2 -...... - 418 | call ga_brdcst(msg_smd,g, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mm_bond.F:1258:72: - - 1258 | xij = br(1,i1) - br(1,i2) - | ^ -Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1226:15: - - 1226 | integer i1, i2, i3 - | ^~ -note: 'i1' was declared here -mm_bond.F:1258:72: - - 1258 | xij = br(1,i1) - br(1,i2) - | ^ -Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1226:19: - - 1226 | integer i1, i2, i3 - | ^~ -note: 'i2' was declared here -mm_bond.F:1261:72: - - 1261 | xkj = br(1,i3) - br(1,i2) - | ^ -Warning: 'i3' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1226:23: - - 1226 | integer i1, i2, i3 - | ^~ -note: 'i3' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mm' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmm.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmm.a mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmm.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmm.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libmm.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mm' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mm' -Making libraries in cons -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -Compiling cons_input.F... -Compiling cons.F... -Compiling cons_springs.F... -Compiling cons_utils.F... -Compiling cons_rtdb.F... -Compiling cons_data.F... -cons_rtdb.F:1041:21: - - 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then - | 2 -...... - 1041 | > mt_dbl,nc,dbl_mb(i_tmp_k)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cons_rtdb.F:31:41: - - 25 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -...... - 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cons_springs.F:184:52: - - 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) - | 2 -...... - 184 | if(rtdb_get(rtdb, 'cons:simulate', mt_log, 1, status)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcons.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcons.a cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcons.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libcons.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -Making libraries in perfm -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -make[4]: Nothing to be done for '/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libperfm.a'. -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -Making libraries in dntmc -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dntmc' -Compiling dntmc_input.F... -Compiling dntmc_setgeom.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dntmc' -dntmc_input.F:48:13: - - 48 | & nspecies)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dntmc_input.F:58:13: - - 58 | & nob)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dntmc_input.F:91:13: - - 91 | & temp)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dntmc_input.F:101:13: - - 101 | & mcsteps)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dntmc_input.F:133:11: - - 133 | & 0)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dntmc_input.F:144:13: - - 144 | & mprnt)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dntmc_input.F:155:11: - - 155 | & procrestart)) call errquit - | 1 -...... - 299 | & nmol)) call errquit - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling gibbs.F... -gibbs.F:2893:41: - - 2892 | call ga_brdcst(msg_dntmc0+MSGDBL, PERCENT, mdtob(1), 0) - | 2 - 2893 | call ga_brdcst(msg_dntmc1+MSGDBL, NDA, mdtob(NOB*nspc), 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -gibbs.F:2894:41: - - 2892 | call ga_brdcst(msg_dntmc0+MSGDBL, PERCENT, mdtob(1), 0) - | 2 - 2893 | call ga_brdcst(msg_dntmc1+MSGDBL, NDA, mdtob(NOB*nspc), 0) - 2894 | call ga_brdcst(msg_dntmc2+MSGDBL, NDSIG, mdtob(NOB*nspc), 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -gibbs.F:4068:61: - - 2728 | & , dynamic)) - | 2 -...... - 4068 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, unew)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gibbs.F:1195:45: - - 1195 | call ga_put(g_proc,myid+1,myid+1,1,1,util_sgroup_mygroup(),ld) - | 1 -...... - 2877 | call ga_put(g_pr,ilo,ihi,jlo,jhi,NUMBERAVR,ld) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -gibbs.F:1199:43: - - 1199 | call ga_get(g_proc,1,inodesbig,1,1,bigproc,ld) - | 1 -...... - 2882 | call ga_get(g_pr,ilo,ihi,jlo,jhi,TESTME,ld) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -gibbs.F:1223:72: - - 1223 | &ga_destroy(g_proc) failed', GA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_3' at (1) -gibbs.F:929:9: - - 929 | & dntSEED(1))) - | 1 -...... - 1546 | if(.not. rtdb_put(rtdb,'rtdb:stored:state',mt_log,3,ostate)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gibbs.F:4594:72: - - 4594 | NUMBER(I,J) = NUMBER(I,J) + 1 - | ^ -Warning: 'spctagpoint' may be used uninitialized [-Wmaybe-uninitialized] -gibbs.F:4549:26: - - 4549 | integer spctagsum, spctagpoint - | ^~~~~~~~~~~ -note: 'spctagpoint' was declared here -gibbs.F:4115:72: - - 4115 | DIST = DISTcalc(1) - | ^ -Warning: 'MEM[(real(kind=8)[0:D.5833] *)_565][0]' may be used uninitialized [-Wmaybe-uninitialized] -gibbs.F:3322:72: - - 3322 | DIST = DISTcalc(1) - | ^ -Warning: 'MEM[(real(kind=8)[0:D.6516] *)_542][0]' may be used uninitialized [-Wmaybe-uninitialized] -gibbs.F:1674:72: - - 1674 | DIST = DISTcalc(1) - | ^ -Warning: 'MEM[(real(kind=8)[0:D.7262] *)_487][0]' may be used uninitialized [-Wmaybe-uninitialized] -gibbs.F:1914:27: - - 1914 | IF((CONT2 .eq. 0).or.(new_markov_chain)) then - | ^ -Warning: 'new_markov_chain' may be used uninitialized [-Wmaybe-uninitialized] -gibbs.F:1462:15: - - 1462 | logical new_markov_chain - | ^~~~~~~~~~~~~~~~ -note: 'new_markov_chain' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dntmc' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dntmc' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdntmc.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdntmc.a dntmc_input.o dntmc_setgeom.o gibbs.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdntmc.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdntmc.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdntmc.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dntmc' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dntmc' -Making libraries in dangchang -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dangchang' -Compiling dc_initialize.F... -Compiling dc_setgeom.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dangchang' -Compiling dc_energy.F... -dc_energy.F:445:58: - - 441 | if (.not. rtdb_put(rtdb,'dangchang:energy',mt_dbl,1,UU)) - | 2 -...... - 445 | if (.not. rtdb_put(rtdb,'dangchang:dipole',mt_dbl,3,DCDIP)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dangchang' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dangchang' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdangchang.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdangchang.a dc_initialize.o dc_setgeom.o dc_energy.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdangchang.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdangchang.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdangchang.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dangchang' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dangchang' -Making libraries in ccca -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccca' -Compiling task_ccca.F... -Compiling ccca_utils.F... -task_ccca.F:69:27: - - 45 | + call errquit('task_ccca: rtdb_cput failed',0,RTDB_ERR) - | 2 -...... - 69 | + 'available.',0,RTDB_ERR) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(10)/INTEGER(8)). -task_ccca.F:69:72: - - 69 | + 'available.',0,RTDB_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -task_ccca.F:77:72: - - 77 | + 'recognized.',0,RTDB_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -task_ccca.F:140:56: - - 99 | call ccca_err(rtdb_put(rtdb,'ccca:restart',MT_LOG,1,.true.), - | 2 -...... - 140 | call ccca_err(rtdb_put(rtdb,'ccca:stage',MT_INT,1,0),errcode) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -ccca_utils.F:1476:51: - - 1469 | if (.not.rtdb_put(rtdb,'ccca:nopen',mt_int,1,nopen)) - | 2 -...... - 1476 | if (.not.rtdb_put(rtdb,'ccca:therm',mt_log,1,therm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -ccca_utils.F:1013:60: - - 1011 | if (rtdb_get(rtdb,'ccca:restart',MT_LOG,1,restart)) then - | 2 - 1012 | if (restart) - 1013 | $ call ccca_err(rtdb_get(rtdb,'ccca:stage',MT_INT,1,stage),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccca' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libccca.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libccca.a task_ccca.o ccca_utils.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libccca.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libccca.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libccca.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccca' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccca' -Making libraries in dimqm -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dimqm' -Compiling dimpar_input.F... -Compiling dimqm_input.F... -Compiling dimqm_polarizability.F... -Compiling dimqm_f2d.F... -Compiling dimqm_prep.F... -Compiling dimqm_main.F... -Compiling qmr_real.F... -Compiling qmr_complex.F... -Compiling dimqm_iterative.F... -Compiling matvecReal.F... -Compiling dimqm_EqmE.F... -Compiling matvecComplex.F... -dimqm_main.F:89:55: - - 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) - | 2 -...... - 89 | if(.not. rtdb_get(rtdb,'dimqm:lfirst',mt_log, 1, lfirst)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dimqm_main.F:191:58: - - 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) - | 2 -...... - 191 | if (.not. rtdb_put(rtdb, 'dimqm:edimqm', MT_DBL, 1, edimqm)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_main.F:220:58: - - 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) - | 2 -...... - 220 | if (.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dimqm_main.F:244:72: - - 244 | $ call errquit("dimqm_main: can't free l_muold", MA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -dimqm_main.F:246:72: - - 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -matvecComplex.F:63:62: - - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmr_complex.F:215:41: - - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_input.F:159:55: - - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dimpar_input.F:265:38: - - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -matvecReal.F:59:62: - - 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dimqm_prep.F:238:33: - - 235 | $ mt_int, 1, iexp)) - | 2 -...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dimqm_prep.F:68:63: - - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_prep.F:174:52: - - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 -...... - 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling t2.F... -Compiling pphilo.F... -Compiling dimqm_fldpot.F... -Compiling dimqm_EqmN.F... -Compiling dimqm_printAtomicDipoles.F... -Compiling dimqm_energy.F... -Compiling dimqm_printDipole.F... -Compiling dimqm_Dens2Dipoles.F... -Compiling dimqm_indDipoles.F... -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... -dimqm_printAtomicDipoles.F:63:23: - - 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 2 -...... - 63 | $ elements)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -Compiling dimqm_lclfld.F... -dimqm_printAtoms.F:39:59: - - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). -Compiling seeded_qmr_real.F... -Compiling qmr_seed_real.F... -dimqm_addop.F:294:63: - - 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 294 | if(.not.rtdb_get(dimqm_rtdb,'dimpar:coords', mt_dbl, i3, dimxyz)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -dimqm_addop.F:333:48: - - 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 333 | $ mt_dbl, i3, muold(:,:,1))) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -dimqm_addop.F:351:45: - - 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 351 | $ mt_dbl, i3, muold(:,:,2))) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -dimqm_addop.F:581:33: - - 576 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 581 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop.F:582:33: - - 577 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 582 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_addop.F:598:33: - - 576 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 598 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop.F:599:33: - - 577 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 599 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling seeded_qmr_real_augment.F... -Compiling dimqm_tidy.F... -Compiling qmr_seed_complex.F... -Compiling seeded_qmr_complex.F... -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dimqm_broadcast.F... -Compiling CubicSpline.F... -seeded_qmr_real_augment.F:130:62: - - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 -...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -seeded_qmr_real_augment.F:342:49: - - 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) - | 2 -...... - 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmr_seed_real.F:188:37: - - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 -...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dim_fock_xc.F... -qmr_seed_complex.F:202:36: - - 199 | $ mt_dcpl, 1, sinn)) - | 2 -...... - 202 | $ mt_dbl, 1, cosn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -qmr_seed_complex.F:263:41: - - 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_getv.F... -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dim_tabcd.F... -dimqm_broadcast.F:33:32: - - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 -...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -seeded_qmr_complex.F:128:37: - - 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) - | 2 -...... - 128 | $ mt_dcpl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/INTEGER(8)). -seeded_qmr_complex.F:155:34: - - 154 | call ga_brdcst(msg_dimqm, sinn, mdtob(2), 0) - | 2 - 155 | call ga_brdcst(msg_dimqm, cosn, mdtob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -seeded_qmr_complex.F:292:41: - - 163 | call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1)) - | 2 -...... - 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_eval_fnl.F... -Compiling dim_grid_quadv0.F... -Compiling dim_grid_quadv0a.F... -dim_getv.F:107:72: - - 107 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dim_getv.F:78:24: - - 78 | double precision time1_xc,time2_xc - | ^~~~~~~~ -note: 'time1_xc' was declared here -dim_getv.F:107:72: - - 107 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dim_getv.F:78:33: - - 78 | double precision time1_xc,time2_xc - | ^~~~~~~~ -note: 'time2_xc' was declared here -Compiling dim_grid_quadv0b.F... -Compiling dimqm_seeding.F... -Compiling dimqm_rohf.F... -Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.F... -dim_grid_quadv0.F:279:24: - - 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 279 | $ dbl_mb(k_dimxyz))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dim_grid_quadv0.F:7:37: - - 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) - | 1 -Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) -dimqm_util.F:73:57: - - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dimqm_rohf.F:136:59: - - 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) - | 2 -...... - 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dimqm_addop_uhf.F:454:33: - - 449 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 454 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop_uhf.F:455:33: - - 450 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 455 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_addop_uhf.F:471:33: - - 449 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 471 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop_uhf.F:472:33: - - 450 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 472 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_addop_uhf.F:979:33: - - 449 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 979 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop_uhf.F:980:33: - - 450 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 980 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_addop_uhf.F:998:33: - - 449 | $ g_dcv, 1, nbf, 1, nbf, - | 2 -...... - 998 | $ g_movecs, voff, nmo, 1, nbf, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_addop_uhf.F:999:33: - - 450 | $ g_movecs, 1, nbf, 1, nclosed, - | 2 -...... - 999 | $ g_tmp1, 1, nbf, 1, nclosed, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dimqm' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdimqm.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdimqm.a dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdimqm.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdimqm.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libdimqm.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dimqm' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dimqm' -Making libraries in fcidump -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fcidump' -Compiling fcidump_inp.F... -Compiling task_fcidump.F... -Compiling fcidump_header.F... -task_fcidump.F:78:11: - - 50 | if (.not. rtdb_get(rtdb, 'fcidump:mos', mt_log, 1, molecorb)) - | 2 -...... - 78 | $ vir_frozen)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_fcidump.F:88:11: - - 73 | $ occ_frozen)) - | 2 -...... - 88 | $ .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fcidump_header.F:104:56: - - 86 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) - | 2 -...... - 104 | if (.not. rtdb_get(rtdb, 'dft:mult', MT_INT, 1,mult)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fcidump' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libfcidump.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libfcidump.a fcidump_inp.o task_fcidump.o fcidump_header.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libfcidump.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libfcidump.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libfcidump.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fcidump' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fcidump' -Making libraries in gwmol -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' -Compiling ga_chol_inv_seq.F... -Compiling gw_input.F... -Compiling gwmol.F... -Compiling gw_init.F... -Compiling gw_defaults.F... -Compiling gw_vxc.F... -Compiling gw_finalize.F... -Compiling gw_memory.F... -Compiling gw_donewton.F... -Compiling gw_cdgw.F... -Compiling gw_cdgw_buildin.F... -Compiling gw_cdgw_newton.F... -gw_input.F:64:54: - - 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) - | 2 - 63 | $ call errquit('gw_input: rtdb_put failed', 100, RTDB_ERR) - 64 | if (.not.rtdb_put(rtdb, 'gw:eviter', mt_int, 1, eviter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -gw_input.F:146:26: - - 57 | 100 if (.not. inp_i(eviter)) then - | 2 -...... - 146 | if (.not. inp_i(noqp)) goto 8200 - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_input.F:150:26: - - 57 | 100 if (.not. inp_i(eviter)) then - | 2 -...... - 150 | if (.not. inp_i(nvqp)) goto 8200 - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_input.F:162:26: - - 57 | 100 if (.not. inp_i(eviter)) then - | 2 -...... - 162 | if (.not. inp_i(noqp)) goto 8200 - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_input.F:166:26: - - 57 | 100 if (.not. inp_i(eviter)) then - | 2 -...... - 166 | if (.not. inp_i(nvqp)) goto 8200 - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_defaults.F:29:46: - - 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. - | 2 -...... - 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -gw_cdgw_newton.F:87:28: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 87 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_cdgw_newton.F:175:32: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 175 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling gw_cdgw_graph.F... -Compiling gw_analytic.F... -gw_cdgw_newton.F:212:72: - - 212 | Sigma(llmo+iqp-1,isp) = SigmaC + Sigma_X - | ^ -Warning: 'sigmac' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_newton.F:38:41: - - 38 | GWTYP :: I, dI, R, dR, SigmaC, dSigmaC - | ^~~~ -note: 'sigmac' was declared here -Compiling gw_analytic_newton.F... -Compiling gw_analytic_graph.F... -gw_cdgw_graph.F:200:32: - - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 -...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' -gw_analytic_newton.F:101:28: - - 100 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 101 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_analytic_newton.F:203:32: - - 100 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 203 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -gw_init.F:86:56: - - 83 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) - | 2 -...... - 86 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_init.F:333:34: - - 168 | call int_init(pars%rtdb, 1, cd_bas_han) - | 2 -...... - 333 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_analytic_graph.F:141:32: - - 128 | call ga_brdcst(1038,converged,logs,0) - | 2 -...... - 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_cdgw_graph.F:326:72: - - 326 | $ resmat(1:npoints,iqp) ),dim=1)) - | ^ -Warning: 'npoints' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_graph.F:33:55: - - 33 | integer llqp, ulqp, ipoints, icluster, qplimit, npoints - | ^~~~~~~ -note: 'npoints' was declared here -gw_cdgw_graph.F:328:72: - - 328 | $ resmat(1:npoints,iqp))),2*nspace) - | ^ -Warning: 'nspace' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_graph.F:35:55: - - 35 | double precision timer, timer2, rms3(3), const, nspace - | ^~~~~~ -note: 'nspace' was declared here -Compiling gw_ri_init.F... -Compiling gw_invdiag.F... -Compiling gw_tools.F... -Compiling gw_analytic_wmn.F... -Compiling gw_analytic_sigmac.F... -Compiling gw_analytic_addrpa.F... -Compiling gw_analytic_ovscale.F... -Compiling gw_analytic_rpa.F... -Compiling gw_analytic_scalxpy.F... -Compiling gw_analytic_sigmac_graph.F... -Compiling gw_minres.F... -Compiling gw_cdgw_buildrn_graph.F... -Compiling gw_cdgw_buildiw.F... -Compiling gw_cdgw_buildin_graph.F... -gw_minres.F:96:46: - - 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) - | 1 -Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) -gw_minres.F:98:46: - - 98 | call gw_aprod(OV1,factor,x,y,-2d0,0d0,npoles,n) - | 1 -Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) -gw_minres.F:170:47: - - 170 | call gw_aprod(OV1,factor,v,y,4d0,0d0,npoles,n) - | 1 -Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) -gw_minres.F:172:47: - - 172 | call gw_aprod(OV1,factor,v,y,2d0,0d0,npoles,n) - | 1 -Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) -gw_minres.F:344:28: - - 291 | call ga_brdcst(1038,istop,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling gw_cdgw_buildpi.F... -Compiling gw_cdgw_buildrn_minres.F... -gw_cdgw_buildrn_minres.F:207:28: - - 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) - | 2 -...... - 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_cdgw_buildrn_minres.F:57:65: - - 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor - | ^ -Warning: 'dfactor.offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildrn_minres.F:192:72: - - 192 | $ (0.5d0/(temp - arg))**2) ) - | ^ -Warning: 'dfactor.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildrn_minres.F:57:65: - - 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor - | ^ -note: 'dfactor.dim[1].stride' was declared here -gw_cdgw_buildpi.F:298:20: - - 298 | elseif (dorfp) then - | ^ -Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildpi.F:40:18: - - 40 | logical ok,dorfp - | ^~~~~ -note: 'dorfp' was declared here -gw_ri_init.F:188:72: - - 188 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_ri_init.F:31:34: - - 31 | integer g_3ceris,shlo,shhi,offset,ld - | ^~~~~~ -note: 'offset' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libgwmol.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libgwmol.a gwmol.o ga_chol_inv_seq.o gw_input.o gw_defaults.o gw_init.o gw_finalize.o gw_memory.o gw_vxc.o gw_donewton.o gw_cdgw.o gw_cdgw_buildin.o gw_cdgw_newton.o gw_cdgw_graph.o gw_analytic.o gw_analytic_newton.o gw_analytic_graph.o gw_ri_init.o gw_invdiag.o gw_tools.o gw_analytic_wmn.o gw_analytic_sigmac.o gw_analytic_addrpa.o gw_analytic_ovscale.o gw_analytic_rpa.o gw_analytic_scalxpy.o gw_analytic_sigmac_graph.o gw_minres.o gw_cdgw_buildrn_graph.o gw_cdgw_buildiw.o gw_cdgw_buildin_graph.o gw_cdgw_buildpi.o gw_cdgw_buildrn_minres.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libgwmol.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libgwmol.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libgwmol.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' -Making libraries in bsemol -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol' -Compiling bsemol.F... -Compiling bse_init.F... -Compiling bse_input.F... -Compiling bse_davidson.F... -Compiling bse_lanczos.F... -Compiling bse_analytic.F... -Compiling bse_finalize.F... -Compiling bse_defaults.F... -Compiling bse_ri_init.F... -Compiling bse_wmn.F... -Compiling bse_analytic_tda.F... -Compiling bse_analytic_cis.F... -Compiling bse_oscstr.F... -bse_input.F:119:50: - - 62 | if (.not.rtdb_put(rtdb, 'bse:analytic', mt_log, 1, .true.)) - | 2 -...... - 119 | if(.not.rtdb_put(rtdb,'bse:elower',mt_dbl,1,temp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -bse_davidson.F:128:31: - - 94 | call ga_set_data(g_x,2,(/npoles,ntrials/),mt_dbl) - | 2 -...... - 128 | call ga_set_data(g_wia,1,npoles,mt_dbl) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -bse_davidson.F:131:22: - - 97 | $ (/pars%nblocks,1/),(/ga_nnodes(),1/)) - | 2 -...... - 131 | $ pars%nblocks,ga_nnodes()) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -bse_davidson.F:131:35: - - 97 | $ (/pars%nblocks,1/),(/ga_nnodes(),1/)) - | 2 -...... - 131 | $ pars%nblocks,ga_nnodes()) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -bse_davidson.F:178:28: - - 79 | call ga_brdcst(mt_int,idum,ma_sizeof(mt_int,1,mt_byte),inode) - | 2 -...... - 178 | call ga_brdcst(mt_dbl,dbl_mb(k_dia), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -bse_defaults.F:21:47: - - 12 | ok = rtdb_put(rtdb,'bse:analytic',mt_log,1,.true.) .and. - | 2 -...... - 21 | & rtdb_put(rtdb,'bse:elower',mt_dbl,1,0d0) .and. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -bse_init.F:107:57: - - 67 | if (.not.rtdb_get(pars%rtdb,'bse:init',mt_log,1,ldum)) - | 2 -...... - 107 | if(.not.rtdb_get(pars%rtdb,'bse:elower',mt_dbl,1,pars%elower)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -bse_init.F:293:34: - - 153 | call int_init(pars%rtdb, 1, cd_bas_han) - | 2 -...... - 293 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -bse_ri_init.F:178:72: - - 178 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -bse_ri_init.F:29:34: - - 29 | integer g_3ceris,shlo,shhi,offset,ld,g_tmp - | ^~~~~~ -note: 'offset' was declared here -Compiling bse_puteris.F... -Compiling bse_get_eia.F... -Compiling bse_davidson_diagonal.F... -Compiling bse_davidson_kvec.F... -Compiling bse_davidson_guess.F... -Compiling bse_davidson_kortho.F... -Compiling bse_davidson_restart.F... -Compiling bse_davidson_newvecs.F... -Compiling bse_davidson_residual.F... -Compiling bse_s2.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol' -Compiling bse_buildw.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbsemol.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbsemol.a bsemol.o bse_input.o bse_init.o bse_analytic.o bse_davidson.o bse_lanczos.o bse_defaults.o bse_finalize.o bse_ri_init.o bse_wmn.o bse_analytic_cis.o bse_analytic_tda.o bse_oscstr.o bse_puteris.o bse_get_eia.o bse_davidson_diagonal.o bse_davidson_kvec.o bse_davidson_guess.o bse_davidson_kortho.o bse_davidson_restart.o bse_davidson_newvecs.o bse_davidson_residual.o bse_s2.o bse_buildw.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbsemol.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbsemol.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libbsemol.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol' -Making libraries in 64to32blas -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/64to32blas' -GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' -../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' -GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' -../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' -GNUmakefile:28: warning: overriding recipe for target '64_to_32' -../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' -GNUmakefile:28: warning: overriding recipe for target '32_to_64' -../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/64to32blas' -GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' -../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' -GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' -../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' -GNUmakefile:28: warning: overriding recipe for target '64_to_32' -../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' -GNUmakefile:28: warning: overriding recipe for target '32_to_64' -../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -Compiling yscal.F... -Compiling ycopy.F... -Compiling ydot.F... -Compiling ygemv.F... -Compiling iyamax.F... -Compiling ygemm.F... -Compiling ygesv.F... -Compiling ygesvd.F... -Compiling yaxpy.F... -Compiling yspsvx.F... -Compiling yposv.F... -Compiling ysyev.F... -Compiling ysyevd.F... -Compiling ysyevx.F... -Compiling yger.F... -Compiling yrot.F... -Compiling ylaset.F... -Compiling yswap.F... -Compiling ygebak.F... -Compiling ygebal.F... -Compiling ynrm2.F... -Compiling ylacpy.F... -Compiling ylascl.F... -Compiling ylange.F... -Compiling ytrevc.F... -Compiling yhseqr.F... -Compiling yorghr.F... -Compiling ygehrd.F... -Compiling ysterf.F... -Compiling ylarnv.F... -Compiling ylagtf.F... -Compiling ylagts.F... -Compiling yasum.F... -Compiling ypotri.F... -Compiling ypotrf.F... -Compiling ysygv.F... -Compiling ygeev.F... -Compiling ygeevx.F... -Compiling ygels.F... -Compiling ygelss.F... -Compiling ypftrf.F... -Compiling ygtsv.F... -Compiling ypftri.F... -Compiling ytfsm.F... -Compiling ygetrf.F... -Compiling ygetri.F... -Compiling ygetrs.F... -Compiling ifily.F... -Compiling jscal.F... -Compiling jaxpy.F... -Compiling jgemm.F... -Compiling jheev.F... -Compiling jcopy.F... -Compiling jdotc.F... -Compiling ijamax.F... -Compiling jgesvd.F... -Compiling jgeev.F... -Compiling jgetrs.F... -Compiling jgetrf.F... -Compiling jlacpy.F... -Compiling ysfrk.F... -Compiling ysysv.F... -Compiling ysytrf.F... -Compiling ysytrs.F... -Compiling ysymm.F... -Compiling ysymv.F... -Compiling ysyr2k.F... -Compiling ytrmm.F... -Compiling ytrtri.F... -Compiling jlacp2.F... -Compiling ysyrk.F... -Compiling jsyrk.F... -Compiling jsysv.F... -Compiling jsytrf.F... -Compiling ystebz.F... -Compiling ystein.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/64to32blas' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/64to32blas' -GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' -../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' -GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' -../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' -GNUmakefile:28: warning: overriding recipe for target '64_to_32' -../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' -GNUmakefile:28: warning: overriding recipe for target '32_to_64' -../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/lib64to32.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/lib64to32.a yscal.o ycopy.o ydot.o ygemm.o ygemv.o iyamax.o ygesv.o ygesvd.o yaxpy.o yspsvx.o yposv.o ysyev.o ysyevd.o ysyevx.o yger.o yrot.o ylaset.o yswap.o ygebak.o ygebal.o ynrm2.o ylacpy.o ylascl.o ylange.o ytrevc.o yhseqr.o yorghr.o ygehrd.o ysterf.o ylarnv.o ylagtf.o ylagts.o yasum.o ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o ygels.o ygelss.o ygtsv.o ypftrf.o ypftri.o ytfsm.o ygetrf.o ygetri.o ygetrs.o ifily.o jscal.o jaxpy.o jgemm.o jheev.o jcopy.o jdotc.o ijamax.o jgesvd.o jgeev.o jgetrs.o jgetrf.o jlacpy.o ysfrk.o ysysv.o ysytrf.o ysytrs.o ysymm.o ysymv.o ysyr2k.o ytrmm.o ytrtri.o jlacp2.o ysyrk.o jsyrk.o jsysv.o jsytrf.o ystebz.o ystein.o -ar: creating /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/lib64to32.a -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/lib64to32.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/lib64to32.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/64to32blas' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/64to32blas' -make nwchem.o stubs.o -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -gfortran -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O -I. -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.3.0/build-mpich'" -DNWCHEM_BRANCH="'7.3.0'" -c -o nwchem.o nwchem.F -gfortran -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O -I. -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.3.0/build-mpich'" -DNWCHEM_BRANCH="'7.3.0'" -c -o stubs.o stubs.F -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -gfortran -L/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64 -L/usr/lib/aarch64-linux-gnu/mpich/lib -o /build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol -lnwcutil -lga-mpich -lscalapack-mpich -llapack -lblas -larmci-mpich -larmci-mpich -lperfm -lpeigs_comm -lcons -lbq -lnwcutil -lscalapack-mpich -l64to32 "-llapack" -lblas -llapack -larmci-mpich -lpthread -lnwcutil -L/usr/lib/python3.13/config-3.13-aarch64-linux-gnu -lpython3.13 -ldl -lm -L/usr/lib/aarch64-linux-gnu/mpich/lib -lmpichfort -lmpich -lhwloc -/bin/rm -f nwchem.o stubs.o -make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -make[2]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -Compiling errquit.F... -Compiling util_sgroup.F... -Compiling util_date.c... -Compiling ga_iter_diag.F... -Compiling ga_maxelt.F... -Compiling nga_idamax.F... -Compiling ga_pcg_min.F... -Compiling ga_ran_fill.F... -Compiling ga_orth_vec.F... -Compiling ga_list.F... -Compiling ga_mix.F... -Compiling ga_it_proj.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling ga_screen.F... -Compiling ga_get_diag.F... -Compiling fortchar.c... -Compiling seq_output.F... -ga_iter_diag.F:377:72: - - 377 | end - | ^ -Warning: 'converged' may be used uninitialized [-Wmaybe-uninitialized] -ga_iter_diag.F:83:15: - - 83 | logical converged - | ^~~~~~~~~ -note: 'converged' was declared here -Compiling ga_mat2col.F... -Compiling util_ch_brd.F... -Compiling two_ind_trn.F... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_pname.F... -Compiling util_module_avail.F... -util_ch_brd.F:35:42: - - 31 | call ga_brdcst(type, ls, mitob1, origin) - | 2 -...... - 35 | if (ls .gt. 0) call ga_brdcst(type, c, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_version.F... -Compiling util_nwchem_version.F... -Compiling mk_fit_xf.F... -Compiling int_2c_ga.F... -fortchar.c: In function 'fcrcv_': -Compiling ma_solve.F... -fortchar.c:80:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] - 80 | } while ( clength == lenbuf && cstring[clength] != '\0'); - | ~~~~~~~^~~~~~~~~ -fortchar.c:68:10: note: while referencing 'cstring' - 68 | char cstring[FC_MAXLEN]; - | ^~~~~~~ -Compiling ga_local_mdot.F... -Compiling ga_trace_dg.F... -Compiling util_file_name.F... -Compiling util_rtdb_speak.F... -Compiling util_file_copy.c... -Compiling util_file_unlink.c... -Compiling util_system.c... -mk_fit_xf.F:95:10: - - 95 | If (Type .eq. 1) then - | ^ -Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -mk_fit_xf.F:62:20: - - 62 | Integer NBF, Type, G_Tmp, G_S - | ^~~~ -note: 'type' was declared here -mk_fit_xf.F:206:23: - - 206 | If (DoSplit .AND. Type .eq. 1) then - | ^ -Warning: 'dosplit' may be used uninitialized [-Wmaybe-uninitialized] -mk_fit_xf.F:61:23: - - 61 | Logical Status, DoSplit - | ^~~~~~~ -note: 'dosplit' was declared here -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_sleep.c... -util_system.c: In function 'util_system_': -util_system.c:22:12: warning: unused variable 'Siginit' [-Wunused-variable] - 22 | void (*Siginit)(); - | ^~~~~~~ -util_system.c:21:9: warning: unused variable 'i' [-Wunused-variable] - 21 | int i; - | ^ -Compiling util_rtdb_state.F... -Compiling ecce_print.c... -Compiling util_job.F... -Compiling util_getenv.F... -Compiling util_md.F... -util_file_copy.c: In function 'util_file_parallel_copy': -util_file_copy.c:74:34: warning: unused variable 'msgbuf' [-Wunused-variable] - 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~ -util_file_copy.c:74:22: warning: unused variable 'msgnread' [-Wunused-variable] - 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~~~ -Compiling util_wall_remain.c... -Compiling ga_normf.F... -Compiling corr_mk_ref.F... -Compiling nw_inp_from_file.F... -Compiling bgj.F... -Compiling movecs_ecce.F... -Compiling get_density.F... -Compiling moeig_read.F... -Compiling util_debug.c... -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 122 | call ecce_print1(csym, mt_int, sym, nmo) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -nw_inp_from_file.F:46:72: - - 46 | end - | ^ -Warning: '__result_nw_inp_from_characte' may be used uninitialized [-Wmaybe-uninitialized] -nw_inp_from_file.F:1:44: - - 1 | logical function nw_inp_from_character(rtdb, string) - | ^ -note: '__result_nw_inp_from_characte' was declared here -Compiling ga_it2.F... -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -util_md.F:118:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:184:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 184 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:257:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:323:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -corr_mk_ref.F:384:14: - - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ga_lkain_ext.F... -Compiling freeze_input.F... -moeig_read.F:69:45: - - 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 - 68 | if (ok .eq. 1) then - 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ga_extra.F... -freeze_input.F:83:51: - - 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) - | 2 -...... - 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_test.F... -Compiling util_ga_test.F... -Compiling util.c... -Compiling util_patch_test.F... -Compiling util_ndim_test.F... -Compiling util_perf_test.F... -Compiling util_test_lu.F... -Compiling util_test_eig.F... -ga_it2.F:969:55: - - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -...... - 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:993:51: - - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 -...... - 993 | $ call ga_get(g_c, 1, nsub-1, 1, 1, zc, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:994:32: - - 988 | call ga_brdcst(1, c, mdtob_nsub1, 0) - | 2 -...... - 994 | call ga_brdcst(1, zc, 2*mdtob_nsub1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:1022:36: - - 1009 | call ga_add_patch( c(isub), g_y, 1, n, isub, isub, - | 2 -...... - 1022 | call ga_add_patch( zc(isub), g_y, 1, n, isub, isub, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:1039:35: - - 923 | call ga_scale(g_delta, mone) - | 2 -...... - 1039 | call ga_scale(g_delta, trust/rmax) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_it2.F:124:53: - - 124 | call ga_get(g_x, i, i, ivec, ivec, x, 1) - | 1 -...... - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:126:53: - - 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) - | 1 -...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1286:55: - - 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol - | 2 -...... - 1286 | if (.not.rtdb_get(rtdb,'solver:restart',mt_int,1,restr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ga_it2.F:189:41: - - 189 | call ga_put(g_a, i, i, i, i, 0.5*dble(i), 1) - | 1 -...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1324:60: - - 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_patch_test.F:626:42: - - 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 1 -...... - 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:629:38: - - 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 1 -...... - 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:649:33: - - 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 1 -...... - 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:785:60: - - 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 1 -...... - 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:821:24: - - 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 1 -...... - 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:822:25: - - 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 1 -...... - 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:403:36: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -util_patch_test.F:403:41: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_extra.F:52:47: - - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 -...... - 52 | call ga_get(g_a, i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_dra_test.F... -util_ga_test.F:1198:35: - - 1198 | call ga_get(g_a, 1, n, 1, n, b, n) - | 1 -...... - 1560 | call ga_get(g_a, 1, n, 1, n, b, n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:1232:52: - - 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 1 -...... - 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:891:52: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:891:68: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:975:25: - - 975 | call ga_scale(g_a, factor) - | 1 -...... - 1818 | call ga_scale(g_a, 0.123) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1012:29: - - 1012 | call ga_gather(g_a, v, iv, jv, m) - | 1 -...... - 1870 | call ga_gather(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1044:30: - - 1044 | call ga_scatter(g_a, v, iv, jv, m) - | 1 -...... - 1903 | call ga_scatter(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:18: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:38: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -Compiling util_eaf_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:18: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:26: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:371:30: - - 190 | $ DMAP(iter), - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:371:38: - - 191 | $ buf(1), buf_sz)) - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_eaf_test.F:387:29: - - 219 | $ DMAP(iter), - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:387:37: - - 220 | $ buf2(1), buf_sz)) - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_io.F... -Compiling util_xyz.F... -Compiling util_mpinap.c... -ga_lkain_2cpl3.F:111:34: - - 95 | & converge_precond)) - | 2 -...... - 111 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ga_lkain_2cpl3.F:1259:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1259 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1275:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1275 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1301:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1301 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... -Compiling util_mygabcast.c... -Compiling util_getppn.c... -Compiling util_scalapack_info.F... -Compiling util_fadvise.c... -Compiling ga_conjg.F... -Compiling nwmolden.F... -ga_lkain_2cpl3.F:1025:14: - - 1025 | if (debug1) then - | ^ -Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] -ga_lkain_2cpl3.F:602:15: - - 602 | logical debug1 - | ^~~~~~ -note: 'debug1' was declared here -Compiling ao_1prdm_read.F... -Compiling ao_1prdm_write.F... -Compiling util_strips.F... -Compiling util_poltensor.F... -Compiling util_mygop.F... -Compiling util_isnan.c... -Compiling util_gpu_affinity.F... -Compiling util_scalapack.F... -Compiling util_checkmpirun.c... -Compiling linux_printaff.c... -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -Making all in md5 -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -util_md.F:852:72: - - 852 | b=a(i,k) - | ^ -Warning: 'i' may be used uninitialized [-Wmaybe-uninitialized] -util_md.F:824:20: - - 824 | integer idim,i,j,k,l,m - | ^ -note: 'i' was declared here -util_md.F:852:72: - - 852 | b=a(i,k) - | ^ -Warning: 'k' may be used uninitialized [-Wmaybe-uninitialized] -util_md.F:824:24: - - 824 | integer idim,i,j,k,l,m - | ^ -note: 'k' was declared here -Compiling ga_matpow.F... -Compiling util_pack.F... -Compiling mabyte_fill.F... -Compiling ga_it_lsolve.F... -Compiling ga_it_orth.F... -Compiling md5wrap.c... -Compiling ga_orthog.F... -Compiling ga_accback.c... -Compiling ga_asymmetr.c... -Compiling util_jacobi.F... -util_pack.F:134:28: - - 77 | call ifill(ndo, 0, unpacked(i1-base), 1) - | 2 -...... - 134 | call ifill(ndo, 0, unpacked(i2-base), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). -md5wrap.c: In function 'checksum_update': -md5wrap.c:61:25: warning: passing argument 2 of 'MD5Update' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 61 | MD5Update(&context, buf, (unsigned int) len); - | ^~~ -In file included from md5wrap.c:4: -md5.h:38:28: note: expected 'unsigned char *' but argument is of type 'const void *' - 38 | void MD5Update (MD5_CTX *, unsigned char *, unsigned int); - | ^~~~~~~~~~~~~~~ -md5wrap.c: At top level: -md5wrap.c:109:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] - 109 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) - | ^~~~~~~~~~~~~~~~~~~~~~ -ga_accback.c: In function 'ga_access_callback_release_': -ga_accback.c:43:6: warning: old-style function definition [-Wold-style-definition] - 43 | void ga_access_callback_release_(g_a, ilo, ihi, jlo, jhi, - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~ -ga_accback.c: In function 'nga_access_callback_release_': -ga_accback.c:78:6: warning: old-style function definition [-Wold-style-definition] - 78 | void nga_access_callback_release_(g_a, ilo, ihi, - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -ga_it_lsolve.F:235:72: - - 235 | convg_ratio = rnorm/rnorm_prev - | ^ -Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] -ga_it_lsolve.F:77:31: - - 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio - | ^~~~~~~~~~ -note: 'rnorm_prev' was declared here -Compiling util_gnxtval.c... -Compiling nxtask.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -ga_lkain_2cpl3_ext.F:5289:72: - - 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -ga_lkain_2cpl3_ext.F:5297:72: - - 5297 | call errquit('getdiffs_Az1z1: failed nsub lt 6') - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -ga_lkain_2cpl3_ext.F:2495:44: - - 2495 | call ga_get(g_xr1,1,n2,ivec,ivec,dbl_mb(k_x),1) - | 1 -...... - 5811 | call ga_get(g_b,i,i,1,nvec,dcpl_mb(k_z),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:2363:53: - - 2363 | call ga_put(g_Ax1,idat ,idat ,ivec1,ivec1,val_re,1) - | 1 -...... - 6197 | call ga_put(g_a,i,i,j,j,number,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:6128:27: - - 5698 | call ga_add_patch(one_cmplx,g_zr1,1,n1,1,nvec, - | 2 -...... - 6128 | call ga_add_patch(one,g_xr1 ,m1,m2,1,nvec, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:6129:27: - - 5699 | $ one_cmplx,g_z1 ,1,n1,p1,p2, - | 2 -...... - 6129 | $ one,g_x(ipm),1 ,n ,1,nvec, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:123:34: - - 107 | & converge_precond)) - | 2 -...... - 123 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling util_mirror.F... -nxtask.F:125:72: - - 125 | end - | ^ -Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -nxtask.F:36:30: - - 36 | integer function nxtask0(nproc, ichunk, skipfirst) - | ^ -note: '__result_nxtask0' was declared here -Compiling ga_copy_dz.F... -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -Compiling util_eri_cholesky.F... -Compiling util_sillysort.F... -Compiling util_test_cholesky.F... -Compiling util_talker.c... -util_mirror.F:24:23: - - 24 | call nga_inquire(g_a, type, ndim, dims) - | 1 -...... - 85 | call nga_inquire(g_a, type, ndim, dims) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -util_talker.c: In function 'util_talker_': -util_talker.c:88:76: warning: '%s' directive output may be truncated writing up to 255 bytes into a region of size 99 [-Wformat-truncation=] - 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", - | ^~ - 89 | addr_name_buf); - | ~~~~~~~~~~~~~ -util_talker.c:88:9: note: 'snprintf' output between 10 and 265 bytes into a destination of size 108 - 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 89 | addr_name_buf); - | ~~~~~~~~~~~~~~ -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a errquit.o util_sgroup.o util_date.o ga_iter_diag.o ga_maxelt.o nga_idamax.o ga_pcg_min.o ga_orth_vec.o ga_ran_fill.o ga_mix.o ga_list.o ga_it_proj.o ga_screen.o ga_get_diag.o fortchar.o seq_output.o ga_mat2col.o util_ch_brd.o two_ind_trn.o util_pname.o util_module_avail.o util_version.o util_nwchem_version.o mk_fit_xf.o int_2c_ga.o ma_solve.o ga_local_mdot.o ga_trace_dg.o util_file_name.o util_rtdb_speak.o util_file_copy.o util_file_unlink.o util_system.o util_sleep.o util_rtdb_state.o ecce_print.o util_job.o util_getenv.o util_md.o util_wall_remain.o ga_normf.o corr_mk_ref.o nw_inp_from_file.o bgj.o movecs_ecce.o get_density.o moeig_read.o util_file_copy.o util_debug.o ga_it2.o ga_lkain_ext.o freeze_input.o ga_extra.o util_test.o util_ga_test.o util.o util_patch_test.o util_ndim_test.o util_perf_test.o util_test_lu.o util_test_eig.o util_dra_test.o util_eaf_test.o util_sf_test.o ga_lkain_2cpl3.o util_io.o util_xyz.o util_mpinap.o ga_lkain_2cpl3_ext.o util_dgeev.o util_mygabcast.o util_getppn.o util_fadvise.o util_scalapack_info.o ga_conjg.o nwmolden.o ao_1prdm_read.o ao_1prdm_write.o util_strips.o util_poltensor.o util_mygop.o util_isnan.o util_gpu_affinity.o util_scalapack.o util_checkmpirun.o linux_printaff.o ga_matpow.o util_pack.o mabyte_fill.o ga_it_lsolve.o ga_it_orth.o ga_orthog.o util_jacobi.o ga_accback.o ga_asymmetr.o util_gnxtval.o nxtask.o util_mirror.o ga_copy_dz.o util_eri_cholesky.o util_test_cholesky.o util_sillysort.o util_talker.o -echo /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -make[2]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -make nwchem.o stubs.o -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -gfortran -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O -I. -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.3.0/build-mpich'" -DNWCHEM_BRANCH="'7.3.0'" -c -o nwchem.o nwchem.F -gfortran -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O -I. -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/build/reproducible-path/nwchem-7.3.0/build-mpich'" -DNWCHEM_BRANCH="'7.3.0'" -c -o stubs.o stubs.F -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -gfortran -L/build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64 -L/usr/lib/aarch64-linux-gnu/mpich/lib -o /build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol -lnwcutil -lga-mpich -lscalapack-mpich -llapack -lblas -larmci-mpich -larmci-mpich -lperfm -lpeigs_comm -lcons -lbq -lnwcutil -lscalapack-mpich -l64to32 "-llapack" -lblas -llapack -larmci-mpich -lpthread -lnwcutil -L/usr/lib/python3.13/config-3.13-aarch64-linux-gnu -lpython3.13 -ldl -lm -L/usr/lib/aarch64-linux-gnu/mpich/lib -lmpichfort -lmpich -lhwloc -make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -make[2]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 -test -d /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64 -test -d /build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64 -./util/util_nwchem_version.bash -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -***warning LIBMPI ignored since FORCE_MPI_ENV not set*** -***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** -rm -f 64_to_32 -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -for dir in include basis geom inp input pstat rtdb task symmetry util perfm bq cons peigs_comm NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol 64to32blas; do \ - make SKIP_COMPILERS=1 QUICK_BUILD=1 -C $dir 32_to_64 || exit 1 ; \ -done -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include' -Nothing to be done -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/include' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/basis' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 bas_blas.F bas_blasP.F basis.F -converting bas_blas.F to 64-bit integers for BLAS/LAPACK -converting bas_blasP.F to 64-bit integers for BLAS/LAPACK -converting basis.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/basis' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 geom.F geom_input.F geom_print_ecce.F geom_hnd.F geom_3d.F geom_getsym.F geom_2d.F geom_driver_utils.F -converting geom.F to 64-bit integers for BLAS/LAPACK -converting geom_input.F to 64-bit integers for BLAS/LAPACK -converting geom_print_ecce.F to 64-bit integers for BLAS/LAPACK -converting geom_hnd.F to 64-bit integers for BLAS/LAPACK -converting geom_3d.F to 64-bit integers for BLAS/LAPACK -converting geom_getsym.F to 64-bit integers for BLAS/LAPACK -converting geom_2d.F to 64-bit integers for BLAS/LAPACK -converting geom_driver_utils.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/inp' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/inp' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/input' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/input' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/pstat' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/pstat' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb' -Making 32_to_64 in hdbm -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb/hdbm' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb/hdbm' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rtdb' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/task' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 task_num_grad.F task_bsse.F -converting task_num_grad.F to 64-bit integers for BLAS/LAPACK -converting task_bsse.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/task' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/symmetry' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 sym_bs_irrep.F sym_g_sym.F sym_geom_prj.F sym_mo_adapt.F sym_op_clsfy.F sym_op_mtab.F sym_put_geom.F dosymops.F sym_abelian.F sym_bs_ir_id.F -converting sym_bs_irrep.F to 64-bit integers for BLAS/LAPACK -converting sym_g_sym.F to 64-bit integers for BLAS/LAPACK -converting sym_geom_prj.F to 64-bit integers for BLAS/LAPACK -converting sym_mo_adapt.F to 64-bit integers for BLAS/LAPACK -converting sym_op_clsfy.F to 64-bit integers for BLAS/LAPACK -converting sym_op_mtab.F to 64-bit integers for BLAS/LAPACK -converting sym_put_geom.F to 64-bit integers for BLAS/LAPACK -converting dosymops.F to 64-bit integers for BLAS/LAPACK -converting sym_abelian.F to 64-bit integers for BLAS/LAPACK -converting sym_bs_ir_id.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/symmetry' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -Making 32_to_64 in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F util_test_cholesky.F dfill.F ga_lkain_2cpl3_ext.F ga_it2.F util_poltensor.F util_dpofa.F util_dgedi.F ma_solve.F zfill.f util_memcpy.c -converting util.fh to 64-bit integers for BLAS/LAPACK -converting ga_it_lsolve.F to 64-bit integers for BLAS/LAPACK -converting ga_maxelt.F to 64-bit integers for BLAS/LAPACK -converting ga_mix.F to 64-bit integers for BLAS/LAPACK -converting ga_iter_diag.F to 64-bit integers for BLAS/LAPACK -converting ga_orthog.F to 64-bit integers for BLAS/LAPACK -converting dabsmax.F to 64-bit integers for BLAS/LAPACK -converting ga_normf.F to 64-bit integers for BLAS/LAPACK -converting corr_mk_ref.F to 64-bit integers for BLAS/LAPACK -converting ga_it2.F to 64-bit integers for BLAS/LAPACK -converting ga_lkain_ext.F to 64-bit integers for BLAS/LAPACK -converting util_file_name.F to 64-bit integers for BLAS/LAPACK -converting dgefa.f to 64-bit integers for BLAS/LAPACK -converting util_patch_test.F to 64-bit integers for BLAS/LAPACK -converting stpr_sjacobi.F to 64-bit integers for BLAS/LAPACK -converting util_dgeev.F to 64-bit integers for BLAS/LAPACK -converting util_test_cholesky.F to 64-bit integers for BLAS/LAPACK -converting dfill.F to 64-bit integers for BLAS/LAPACK -converting ga_lkain_2cpl3_ext.F to 64-bit integers for BLAS/LAPACK -converting ga_it2.F to 64-bit integers for BLAS/LAPACK -converting util_poltensor.F to 64-bit integers for BLAS/LAPACK -converting util_dpofa.F to 64-bit integers for BLAS/LAPACK -converting util_dgedi.F to 64-bit integers for BLAS/LAPACK -converting ma_solve.F to 64-bit integers for BLAS/LAPACK -converting zfill.f to 64-bit integers for BLAS/LAPACK -converting util_memcpy.c to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 bq_input.F -converting bq_input.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cons_data.F -converting cons_data.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/peigs_comm' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/peigs_comm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints' -Making 32_to_64 in simint -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint' -Making 32_to_64 in module -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/module' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/module' -Making 32_to_64 in source -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/source' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint/source' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/simint' -Making 32_to_64 in api -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/api' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 int_1e3ov.F int_hf1sp.F int_lgen1e.F intb_2e4c.F intbd_2e4c.F intd_1e3ov.F intd_1eh1.F intd_2e2c.F intd_2e4c.F intd_mpolel.F intp_txyz.F intpd_mpolel.F intbdd_2e4c.F int_2e4c.F intdd_2e2c.F intdd_2e3c.F intd_2e3c.F intdd_2e4c.F intd_1epot.F intd_1epot_cosmo.F intpd_1eov.F intpd_2e3c.F intpd_1eke.F intpd_2e2c.F intpd_2e3ct.F -converting int_1e3ov.F to 64-bit integers for BLAS/LAPACK -converting int_hf1sp.F to 64-bit integers for BLAS/LAPACK -converting int_lgen1e.F to 64-bit integers for BLAS/LAPACK -converting intb_2e4c.F to 64-bit integers for BLAS/LAPACK -converting intbd_2e4c.F to 64-bit integers for BLAS/LAPACK -converting intd_1e3ov.F to 64-bit integers for BLAS/LAPACK -converting intd_1eh1.F to 64-bit integers for BLAS/LAPACK -converting intd_2e2c.F to 64-bit integers for BLAS/LAPACK -converting intd_2e4c.F to 64-bit integers for BLAS/LAPACK -converting intd_mpolel.F to 64-bit integers for BLAS/LAPACK -converting intp_txyz.F to 64-bit integers for BLAS/LAPACK -converting intpd_mpolel.F to 64-bit integers for BLAS/LAPACK -converting intbdd_2e4c.F to 64-bit integers for BLAS/LAPACK -converting int_2e4c.F to 64-bit integers for BLAS/LAPACK -converting intdd_2e2c.F to 64-bit integers for BLAS/LAPACK -converting intdd_2e3c.F to 64-bit integers for BLAS/LAPACK -converting intd_2e3c.F to 64-bit integers for BLAS/LAPACK -converting intdd_2e4c.F to 64-bit integers for BLAS/LAPACK -converting intd_1epot.F to 64-bit integers for BLAS/LAPACK -converting intd_1epot_cosmo.F to 64-bit integers for BLAS/LAPACK -converting intpd_1eov.F to 64-bit integers for BLAS/LAPACK -converting intpd_2e3c.F to 64-bit integers for BLAS/LAPACK -converting intpd_1eke.F to 64-bit integers for BLAS/LAPACK -converting intpd_2e2c.F to 64-bit integers for BLAS/LAPACK -converting intpd_2e3ct.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/api' -Making 32_to_64 in int -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/int' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 hf2oi.f hfkei.f hfnai.f hfnai_er.F hf2.F igamma.F hferi.F hf1.F hf1mke3.f -converting hf2oi.f to 64-bit integers for BLAS/LAPACK -converting hfkei.f to 64-bit integers for BLAS/LAPACK -converting hfnai.f to 64-bit integers for BLAS/LAPACK -converting hfnai_er.F to 64-bit integers for BLAS/LAPACK -converting hf2.F to 64-bit integers for BLAS/LAPACK -converting igamma.F to 64-bit integers for BLAS/LAPACK -converting hferi.F to 64-bit integers for BLAS/LAPACK -converting hf1.F to 64-bit integers for BLAS/LAPACK -converting hf1mke3.f to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/int' -Making 32_to_64 in auxil -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/auxil' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 int_spcart.F spherical.F xlm_norm.F xlmcoeff.F int_norm_2c.F int_spcart2.F -converting int_spcart.F to 64-bit integers for BLAS/LAPACK -converting spherical.F to 64-bit integers for BLAS/LAPACK -converting xlm_norm.F to 64-bit integers for BLAS/LAPACK -converting xlmcoeff.F to 64-bit integers for BLAS/LAPACK -converting int_norm_2c.F to 64-bit integers for BLAS/LAPACK -converting int_spcart2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/auxil' -Making 32_to_64 in ints_sp -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ints_sp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 sp1111.F -converting sp1111.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ints_sp' -Making 32_to_64 in deriv -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/deriv' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 hf1PRtoAB.f hf1d.F hf2PRtoAB.f hf2QStoCD.f hf2d.F hf2d_2a.F hf2d_2a2b.F hf2d_2b.F hf2d_3a.F hf2d_3a2b.F hfd3oi.F hf2d_all.F hfderi.F hf1d_cosmo.F -converting hf1PRtoAB.f to 64-bit integers for BLAS/LAPACK -converting hf1d.F to 64-bit integers for BLAS/LAPACK -converting hf2PRtoAB.f to 64-bit integers for BLAS/LAPACK -converting hf2QStoCD.f to 64-bit integers for BLAS/LAPACK -converting hf2d.F to 64-bit integers for BLAS/LAPACK -converting hf2d_2a.F to 64-bit integers for BLAS/LAPACK -converting hf2d_2a2b.F to 64-bit integers for BLAS/LAPACK -converting hf2d_2b.F to 64-bit integers for BLAS/LAPACK -converting hf2d_3a.F to 64-bit integers for BLAS/LAPACK -converting hf2d_3a2b.F to 64-bit integers for BLAS/LAPACK -converting hfd3oi.F to 64-bit integers for BLAS/LAPACK -converting hf2d_all.F to 64-bit integers for BLAS/LAPACK -converting hfderi.F to 64-bit integers for BLAS/LAPACK -converting hf1d_cosmo.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/deriv' -Making 32_to_64 in texas -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/texas' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 amshift.F big_service.F trobsa.F getmem.F -converting amshift.F to 64-bit integers for BLAS/LAPACK -converting big_service.F to 64-bit integers for BLAS/LAPACK -converting trobsa.F to 64-bit integers for BLAS/LAPACK -converting getmem.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/texas' -Making 32_to_64 in ecp -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ecp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ecp_bess_pow.f ecp_cart_xpd.F ecp_cstrans.F ecp_grad_a.F ecp_grad_b.F ecp_gradient.F ecp_hessian.F ecp_int0.F ecp_int1.F ecp_int2.F ecp_integral.F ecp_local0.F ecp_local1.F ecp_local2.F ecp_locint1.F ecp_radint0.F ecp_radint1.F ecp_radint2.F ecp_s2ccoef.f ecp_so_ang.F ecp_t1_Q0asy.F ecp_t1_Q3asy.F ecp_t1_Q0pow.F ecp_t1_Q1pow.F ecp_t1_Q3pow.F ecp_t2_p0pow.F ecp_t2_p1pow.F ecp_t2_p3pow.F ecp_t2_p4pow.F ecp_skipint.F int_ecp.F -converting ecp_bess_pow.f to 64-bit integers for BLAS/LAPACK -converting ecp_cart_xpd.F to 64-bit integers for BLAS/LAPACK -converting ecp_cstrans.F to 64-bit integers for BLAS/LAPACK -converting ecp_grad_a.F to 64-bit integers for BLAS/LAPACK -converting ecp_grad_b.F to 64-bit integers for BLAS/LAPACK -converting ecp_gradient.F to 64-bit integers for BLAS/LAPACK -converting ecp_hessian.F to 64-bit integers for BLAS/LAPACK -converting ecp_int0.F to 64-bit integers for BLAS/LAPACK -converting ecp_int1.F to 64-bit integers for BLAS/LAPACK -converting ecp_int2.F to 64-bit integers for BLAS/LAPACK -converting ecp_integral.F to 64-bit integers for BLAS/LAPACK -converting ecp_local0.F to 64-bit integers for BLAS/LAPACK -converting ecp_local1.F to 64-bit integers for BLAS/LAPACK -converting ecp_local2.F to 64-bit integers for BLAS/LAPACK -converting ecp_locint1.F to 64-bit integers for BLAS/LAPACK -converting ecp_radint0.F to 64-bit integers for BLAS/LAPACK -converting ecp_radint1.F to 64-bit integers for BLAS/LAPACK -converting ecp_radint2.F to 64-bit integers for BLAS/LAPACK -converting ecp_s2ccoef.f to 64-bit integers for BLAS/LAPACK -converting ecp_so_ang.F to 64-bit integers for BLAS/LAPACK -converting ecp_t1_Q0asy.F to 64-bit integers for BLAS/LAPACK -converting ecp_t1_Q3asy.F to 64-bit integers for BLAS/LAPACK -converting ecp_t1_Q0pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t1_Q1pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t1_Q3pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t2_p0pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t2_p1pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t2_p3pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_t2_p4pow.F to 64-bit integers for BLAS/LAPACK -converting ecp_skipint.F to 64-bit integers for BLAS/LAPACK -converting int_ecp.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/ecp' -Making 32_to_64 in hondo -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/hondo' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 hnd_stvint.F hnd_stvintd.F hnd_stvintdd.F hnd_elfder.F hnd_pso.F hnd_ops.F hnd_dso.F hnd_giaoh11.F hnd_giaoh01.F hnd_giaotv10.F hnd_giaobq10.F hnd_giaol10.F hnd_giaos10.F hnd_giaos100.F hnd_vstat.F hnd_veloc.F hnd_dipder.F hnd_angmom.F hnd_dipvel.F hnd_giahnd.F -converting hnd_stvint.F to 64-bit integers for BLAS/LAPACK -converting hnd_stvintd.F to 64-bit integers for BLAS/LAPACK -converting hnd_stvintdd.F to 64-bit integers for BLAS/LAPACK -converting hnd_elfder.F to 64-bit integers for BLAS/LAPACK -converting hnd_pso.F to 64-bit integers for BLAS/LAPACK -converting hnd_ops.F to 64-bit integers for BLAS/LAPACK -converting hnd_dso.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaoh11.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaoh01.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaotv10.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaobq10.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaol10.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaos10.F to 64-bit integers for BLAS/LAPACK -converting hnd_giaos100.F to 64-bit integers for BLAS/LAPACK -converting hnd_vstat.F to 64-bit integers for BLAS/LAPACK -converting hnd_veloc.F to 64-bit integers for BLAS/LAPACK -converting hnd_dipder.F to 64-bit integers for BLAS/LAPACK -converting hnd_angmom.F to 64-bit integers for BLAS/LAPACK -converting hnd_dipvel.F to 64-bit integers for BLAS/LAPACK -converting hnd_giahnd.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/hondo' -Making 32_to_64 in rel -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/rel' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 rel_onel.F rel_oneld.F rel_mpole.F rel_2e4c_sf.F rel_LLSS.F rel_SSLL.F rel_SSSS.F rel_2e4cd_sf.F rel_LLSSd.F rel_SSLLd.F rel_SSSSd.F rel_pot.F rel_oneld_cosmo.F rel_pot2.F -converting rel_onel.F to 64-bit integers for BLAS/LAPACK -converting rel_oneld.F to 64-bit integers for BLAS/LAPACK -converting rel_mpole.F to 64-bit integers for BLAS/LAPACK -converting rel_2e4c_sf.F to 64-bit integers for BLAS/LAPACK -converting rel_LLSS.F to 64-bit integers for BLAS/LAPACK -converting rel_SSLL.F to 64-bit integers for BLAS/LAPACK -converting rel_SSSS.F to 64-bit integers for BLAS/LAPACK -converting rel_2e4cd_sf.F to 64-bit integers for BLAS/LAPACK -converting rel_LLSSd.F to 64-bit integers for BLAS/LAPACK -converting rel_SSLLd.F to 64-bit integers for BLAS/LAPACK -converting rel_SSSSd.F to 64-bit integers for BLAS/LAPACK -converting rel_pot.F to 64-bit integers for BLAS/LAPACK -converting rel_oneld_cosmo.F to 64-bit integers for BLAS/LAPACK -converting rel_pot2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/rel' -Making 32_to_64 in dk -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/dk' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 int_1edk_ga.F int_1edkso_ga.F -converting int_1edk_ga.F to 64-bit integers for BLAS/LAPACK -converting int_1edkso_ga.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/dk' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/atomscf' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 atomd.F atscf_atscf.F atscf_ecp.F -converting atomd.F to 64-bit integers for BLAS/LAPACK -converting atscf_atscf.F to 64-bit integers for BLAS/LAPACK -converting atscf_ecp.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/atomscf' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' -Making 32_to_64 in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F cheby.F -converting potential.F to 64-bit integers for BLAS/LAPACK -converting pot_shell.F to 64-bit integers for BLAS/LAPACK -converting fmm.F to 64-bit integers for BLAS/LAPACK -converting newfmm.F to 64-bit integers for BLAS/LAPACK -converting testfmm.F to 64-bit integers for BLAS/LAPACK -converting cart_trans.F to 64-bit integers for BLAS/LAPACK -converting xlm_poles.F to 64-bit integers for BLAS/LAPACK -converting fastj.F to 64-bit integers for BLAS/LAPACK -converting solver.F to 64-bit integers for BLAS/LAPACK -converting cheby.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ao_fock_2e.F ao_replicated.F fock_2e_file.F fock_2e_slab.F int2e_file.F movecs_lock.F movecs_phase.F riscf_fock.F riscf_trans.F rohf_diis.F rohf_k2cf.F scf_movecs.F scf_vec_guess.F uhf.F movecs_frag.F localize.F fock_2e.F fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F -converting ao_fock_2e.F to 64-bit integers for BLAS/LAPACK -converting ao_replicated.F to 64-bit integers for BLAS/LAPACK -converting fock_2e_file.F to 64-bit integers for BLAS/LAPACK -converting fock_2e_slab.F to 64-bit integers for BLAS/LAPACK -converting int2e_file.F to 64-bit integers for BLAS/LAPACK -converting movecs_lock.F to 64-bit integers for BLAS/LAPACK -converting movecs_phase.F to 64-bit integers for BLAS/LAPACK -converting riscf_fock.F to 64-bit integers for BLAS/LAPACK -converting riscf_trans.F to 64-bit integers for BLAS/LAPACK -converting rohf_diis.F to 64-bit integers for BLAS/LAPACK -converting rohf_k2cf.F to 64-bit integers for BLAS/LAPACK -converting scf_movecs.F to 64-bit integers for BLAS/LAPACK -converting scf_vec_guess.F to 64-bit integers for BLAS/LAPACK -converting uhf.F to 64-bit integers for BLAS/LAPACK -converting movecs_frag.F to 64-bit integers for BLAS/LAPACK -converting localize.F to 64-bit integers for BLAS/LAPACK -converting fock_2e.F to 64-bit integers for BLAS/LAPACK -converting fock_2e_cam.F to 64-bit integers for BLAS/LAPACK -converting int_1e_ga.F to 64-bit integers for BLAS/LAPACK -converting movecs_rotate.F to 64-bit integers for BLAS/LAPACK -converting vectors.F to 64-bit integers for BLAS/LAPACK -converting ga_get2eri.F to 64-bit integers for BLAS/LAPACK -converting cosmo_fock.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 grad2.F ga_reorder.F grad_dens.F -converting grad2.F to 64-bit integers for BLAS/LAPACK -converting ga_reorder.F to 64-bit integers for BLAS/LAPACK -converting grad_dens.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 moints_2x.F moints_6x.F moints_aux2.F moints_ccsd.F moints_full.F moints_semi.F -converting moints_2x.F to 64-bit integers for BLAS/LAPACK -converting moints_6x.F to 64-bit integers for BLAS/LAPACK -converting moints_aux2.F to 64-bit integers for BLAS/LAPACK -converting moints_ccsd.F to 64-bit integers for BLAS/LAPACK -converting moints_full.F to 64-bit integers for BLAS/LAPACK -converting moints_semi.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft' -Making 32_to_64 in include -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/include' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 xc_vwn_a.fh -converting xc_vwn_a.fh to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/include' -Making 32_to_64 in input_dft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/input_dft' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/input_dft' -Making 32_to_64 in scf_dft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 dft_mxovl.F diis_bld12.F diis_bsolve.F dft_densm.F dft_swapab.F dft_canorg.F cdft_util.F dft_diagn.F dft_spinflip.F dft_pstat.F -converting dft_mxovl.F to 64-bit integers for BLAS/LAPACK -converting diis_bld12.F to 64-bit integers for BLAS/LAPACK -converting diis_bsolve.F to 64-bit integers for BLAS/LAPACK -converting dft_densm.F to 64-bit integers for BLAS/LAPACK -converting dft_swapab.F to 64-bit integers for BLAS/LAPACK -converting dft_canorg.F to 64-bit integers for BLAS/LAPACK -converting cdft_util.F to 64-bit integers for BLAS/LAPACK -converting dft_diagn.F to 64-bit integers for BLAS/LAPACK -converting dft_spinflip.F to 64-bit integers for BLAS/LAPACK -converting dft_pstat.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' -Making 32_to_64 in scf_dft_cg -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft_cg' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft_cg' -Making 32_to_64 in so_dft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/so_dft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 dft_mxovlso.F diis_bld12_so.F diis_bsolve_so.F sym_mo_adapt_so.F sym_op_clsfy_so.F dft_scf_so.F ga_orthog_so.F dft_scf_utils_so.F dft_densmso.F -converting dft_mxovlso.F to 64-bit integers for BLAS/LAPACK -converting diis_bld12_so.F to 64-bit integers for BLAS/LAPACK -converting diis_bsolve_so.F to 64-bit integers for BLAS/LAPACK -converting sym_mo_adapt_so.F to 64-bit integers for BLAS/LAPACK -converting sym_op_clsfy_so.F to 64-bit integers for BLAS/LAPACK -converting dft_scf_so.F to 64-bit integers for BLAS/LAPACK -converting ga_orthog_so.F to 64-bit integers for BLAS/LAPACK -converting dft_scf_utils_so.F to 64-bit integers for BLAS/LAPACK -converting dft_densmso.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/so_dft' -Making 32_to_64 in coulomb -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/coulomb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 dft_fitcd.F dft_fitvc.F dft_genspm.F dft_3cincor.F dft_get2eri.F -converting dft_fitcd.F to 64-bit integers for BLAS/LAPACK -converting dft_fitvc.F to 64-bit integers for BLAS/LAPACK -converting dft_genspm.F to 64-bit integers for BLAS/LAPACK -converting dft_3cincor.F to 64-bit integers for BLAS/LAPACK -converting dft_get2eri.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/coulomb' -Making 32_to_64 in xc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/xc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 xc_fitv.F xc_dirac.F xc_bnl.F xc_att_xc.F xc_tabcd.F xc_rhogen.F xc_oep.F xc_sic_pert.F xc_sic.F localize_sic.F xc_eval_basis.F xc_eval_fnl.F xc_fd.F xc_optc.F xc_atomblock.F scat_mat.F xc_replicated.F xc_vdw_main.F xc_vdw_util.F xc_3rd_deriv.F xc_hcth.F ts_tf.F xc_xn12.F xc_util.F xc_tabcd_adft.F xc_rhogen_adft.F xc_getvxc.F xc_lb94.F -converting xc_fitv.F to 64-bit integers for BLAS/LAPACK -converting xc_dirac.F to 64-bit integers for BLAS/LAPACK -converting xc_bnl.F to 64-bit integers for BLAS/LAPACK -converting xc_att_xc.F to 64-bit integers for BLAS/LAPACK -converting xc_tabcd.F to 64-bit integers for BLAS/LAPACK -converting xc_rhogen.F to 64-bit integers for BLAS/LAPACK -converting xc_oep.F to 64-bit integers for BLAS/LAPACK -converting xc_sic_pert.F to 64-bit integers for BLAS/LAPACK -converting xc_sic.F to 64-bit integers for BLAS/LAPACK -converting localize_sic.F to 64-bit integers for BLAS/LAPACK -converting xc_eval_basis.F to 64-bit integers for BLAS/LAPACK -converting xc_eval_fnl.F to 64-bit integers for BLAS/LAPACK -converting xc_fd.F to 64-bit integers for BLAS/LAPACK -converting xc_optc.F to 64-bit integers for BLAS/LAPACK -converting xc_atomblock.F to 64-bit integers for BLAS/LAPACK -converting scat_mat.F to 64-bit integers for BLAS/LAPACK -converting xc_replicated.F to 64-bit integers for BLAS/LAPACK -converting xc_vdw_main.F to 64-bit integers for BLAS/LAPACK -converting xc_vdw_util.F to 64-bit integers for BLAS/LAPACK -converting xc_3rd_deriv.F to 64-bit integers for BLAS/LAPACK -converting xc_hcth.F to 64-bit integers for BLAS/LAPACK -converting ts_tf.F to 64-bit integers for BLAS/LAPACK -converting xc_xn12.F to 64-bit integers for BLAS/LAPACK -converting xc_util.F to 64-bit integers for BLAS/LAPACK -converting xc_tabcd_adft.F to 64-bit integers for BLAS/LAPACK -converting xc_rhogen_adft.F to 64-bit integers for BLAS/LAPACK -converting xc_getvxc.F to 64-bit integers for BLAS/LAPACK -converting xc_lb94.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/xc' -Making 32_to_64 in util -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/util' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ga_chol_seq.F ga_inv_seq.F int_1e_fde.F dft_utilmap.F -converting ga_chol_seq.F to 64-bit integers for BLAS/LAPACK -converting ga_inv_seq.F to 64-bit integers for BLAS/LAPACK -converting int_1e_fde.F to 64-bit integers for BLAS/LAPACK -converting dft_utilmap.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/util' -Making 32_to_64 in grid -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/grid' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 grid_invariant.F grid_beckew.F grid_file.F grid_setspac.F grid_quadv0a.F grid_quadv0b.F grid_quadvw.F grid_tasks.F grid_pscreen.F grid_quadvw1.F grid_xcfit.F grid_sympts.F grid_ssw.F grid_finpts.F grid_ylm.F grid_eaf.F -converting grid_invariant.F to 64-bit integers for BLAS/LAPACK -converting grid_beckew.F to 64-bit integers for BLAS/LAPACK -converting grid_file.F to 64-bit integers for BLAS/LAPACK -converting grid_setspac.F to 64-bit integers for BLAS/LAPACK -converting grid_quadv0a.F to 64-bit integers for BLAS/LAPACK -converting grid_quadv0b.F to 64-bit integers for BLAS/LAPACK -converting grid_quadvw.F to 64-bit integers for BLAS/LAPACK -converting grid_tasks.F to 64-bit integers for BLAS/LAPACK -converting grid_pscreen.F to 64-bit integers for BLAS/LAPACK -converting grid_quadvw1.F to 64-bit integers for BLAS/LAPACK -converting grid_xcfit.F to 64-bit integers for BLAS/LAPACK -converting grid_sympts.F to 64-bit integers for BLAS/LAPACK -converting grid_ssw.F to 64-bit integers for BLAS/LAPACK -converting grid_finpts.F to 64-bit integers for BLAS/LAPACK -converting grid_ylm.F to 64-bit integers for BLAS/LAPACK -converting grid_eaf.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/grid' -Making 32_to_64 in dftgrad -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/dftgrad' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 dftg_cdfit.F dftg_quadv0b.F dftg_wderiv.F j_nucder_gen.F dft_gradients.F dftg_gridv0a.F dftg_gridv0b.F dftg_quadv0b_adft.F -converting dftg_cdfit.F to 64-bit integers for BLAS/LAPACK -converting dftg_quadv0b.F to 64-bit integers for BLAS/LAPACK -converting dftg_wderiv.F to 64-bit integers for BLAS/LAPACK -converting j_nucder_gen.F to 64-bit integers for BLAS/LAPACK -converting dft_gradients.F to 64-bit integers for BLAS/LAPACK -converting dftg_gridv0a.F to 64-bit integers for BLAS/LAPACK -converting dftg_gridv0b.F to 64-bit integers for BLAS/LAPACK -converting dftg_quadv0b_adft.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/dftgrad' -Making 32_to_64 in lr_tddft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 tddft_diagon.F tddft_transfm.F tddft_analysis.F tddft_restart.F tddft_civecs_phase.F tddft_fock_fit.F tddft_memory.F -converting tddft_diagon.F to 64-bit integers for BLAS/LAPACK -converting tddft_transfm.F to 64-bit integers for BLAS/LAPACK -converting tddft_analysis.F to 64-bit integers for BLAS/LAPACK -converting tddft_restart.F to 64-bit integers for BLAS/LAPACK -converting tddft_civecs_phase.F to 64-bit integers for BLAS/LAPACK -converting tddft_fock_fit.F to 64-bit integers for BLAS/LAPACK -converting tddft_memory.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft' -Making 32_to_64 in lr_tddft_grad -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft_grad' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 tddft_grad_gxc.F tddft_grad_compute_w.F tddft_grad_dxcdmat.F tddft_grad_dfxc.F tddft_grad_quadv0b.F tddft_grad_dvxc.F tddft_grad_compute_g.F -converting tddft_grad_gxc.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_compute_w.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_dxcdmat.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_dfxc.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_quadv0b.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_dvxc.F to 64-bit integers for BLAS/LAPACK -converting tddft_grad_compute_g.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft_grad' -Making 32_to_64 in zora -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/zora' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 dft_zora_NMR.F dft_zora_EPR-NMR_tools.F zora_tabcd.F dft_zora_EPR.F dft_zora_Hyperfine.F zora_tabcd_EFG.F dft_zora_utils_so.F zora_getv_HFine.F -converting dft_zora_NMR.F to 64-bit integers for BLAS/LAPACK -converting dft_zora_EPR-NMR_tools.F to 64-bit integers for BLAS/LAPACK -converting zora_tabcd.F to 64-bit integers for BLAS/LAPACK -converting dft_zora_EPR.F to 64-bit integers for BLAS/LAPACK -converting dft_zora_Hyperfine.F to 64-bit integers for BLAS/LAPACK -converting zora_tabcd_EFG.F to 64-bit integers for BLAS/LAPACK -converting dft_zora_utils_so.F to 64-bit integers for BLAS/LAPACK -converting zora_getv_HFine.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/zora' -Making 32_to_64 in spec -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/spec' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 dft_polfromsos.F -converting dft_polfromsos.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/spec' -Making 32_to_64 in rt_tddft -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft' -Making 32_to_64 in matutils -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/matutils' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 zmat_diag.F zmat_inv.F -converting zmat_diag.F to 64-bit integers for BLAS/LAPACK -converting zmat_inv.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/matutils' -Making 32_to_64 in rtutils -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/rtutils' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/rtutils' -Making 32_to_64 in input -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/input' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/input' -Making 32_to_64 in init -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/init' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/init' -Making 32_to_64 in canorg -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/canorg' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/canorg' -Making 32_to_64 in propagators -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/propagators' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/propagators' -Making 32_to_64 in closedshell -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/closedshell' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/closedshell' -Making 32_to_64 in openshell -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/openshell' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft/openshell' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/rt_tddft' -Making 32_to_64 in libxc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/libxc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 nwchem_libxc_compute.F -converting nwchem_libxc_compute.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/libxc' -Making 32_to_64 in x2c -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/x2c' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/x2c' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 dgecop.F eval_3ci.F rimp2_v_e2.F xf3ci_s12a.F xf3ci_s12b.F -converting dgecop.F to 64-bit integers for BLAS/LAPACK -converting eval_3ci.F to 64-bit integers for BLAS/LAPACK -converting rimp2_v_e2.F to 64-bit integers for BLAS/LAPACK -converting xf3ci_s12a.F to 64-bit integers for BLAS/LAPACK -converting xf3ci_s12b.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 stpr_driver.F stpr_mkstep.F stpr_partit.F stpr_gh_at.F -converting stpr_driver.F to 64-bit integers for BLAS/LAPACK -converting stpr_mkstep.F to 64-bit integers for BLAS/LAPACK -converting stpr_partit.F to 64-bit integers for BLAS/LAPACK -converting stpr_gh_at.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 opt_drv.F oniom.F lbfgs.F lbfgs-b.F lbfgs-b_driver.F socket_driver.F -converting opt_drv.F to 64-bit integers for BLAS/LAPACK -converting oniom.F to 64-bit integers for BLAS/LAPACK -converting lbfgs.F to 64-bit integers for BLAS/LAPACK -converting lbfgs-b.F to 64-bit integers for BLAS/LAPACK -converting lbfgs-b_driver.F to 64-bit integers for BLAS/LAPACK -converting socket_driver.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim' -Making 32_to_64 in deloc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/deloc' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/deloc' -Making 32_to_64 in mepgs -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/mepgs' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 mepgs_drv.F -converting mepgs_drv.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/mepgs' -Making 32_to_64 in tropt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 tropt_drv.F -converting tropt_drv.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' -Making 32_to_64 in neb -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/neb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 neb_drv.F neb_utils.F bead_list.F neb_input.F -converting neb_drv.F to 64-bit integers for BLAS/LAPACK -converting neb_utils.F to 64-bit integers for BLAS/LAPACK -converting bead_list.F to 64-bit integers for BLAS/LAPACK -converting neb_input.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/neb' -Making 32_to_64 in string -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/string' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 string.F string_parallel.F -converting string.F to 64-bit integers for BLAS/LAPACK -converting string_parallel.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/string' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cphf' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cphf' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccsd_itm.F ccsd_itm_omp.F ccsd_t2pm.F ccsd_iterdrv2.F ccsd_pampt2.F ccsd_pampt3.F ccsd_idx1.F ccsd_idx2.F ccsd_idx34.F ccsd_pdiis.F ccsd_sortmo.F ccsd_trpdrv.F ccsd_trpdrv_omp.F ccsd_trpdrv_omp_mixprec.F moints_trp.F ccsd_zvecs.F ccsd_z2pm.F ccsd_tzinta.F ccsd_tzintb.F ccsd_zsig1.F ccsd_zsig2.F ccden_interm2.F ccden_1pdm.F geaxpy.F ccsd_mktau_ga.F ccden_2pdmb.F aoccsd2.F ccsd_fsig1.F ccsd_fsig2.F ccsd_trpdrv_offload.F ccsd_trpdrv_openacc.F ccsd_trpdrv_openmp_imax.F moints_trp.F -converting ccsd_itm.F to 64-bit integers for BLAS/LAPACK -converting ccsd_itm_omp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t2pm.F to 64-bit integers for BLAS/LAPACK -converting ccsd_iterdrv2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_pampt2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_pampt3.F to 64-bit integers for BLAS/LAPACK -converting ccsd_idx1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_idx2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_idx34.F to 64-bit integers for BLAS/LAPACK -converting ccsd_pdiis.F to 64-bit integers for BLAS/LAPACK -converting ccsd_sortmo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv_omp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv_omp_mixprec.F to 64-bit integers for BLAS/LAPACK -converting moints_trp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_zvecs.F to 64-bit integers for BLAS/LAPACK -converting ccsd_z2pm.F to 64-bit integers for BLAS/LAPACK -converting ccsd_tzinta.F to 64-bit integers for BLAS/LAPACK -converting ccsd_tzintb.F to 64-bit integers for BLAS/LAPACK -converting ccsd_zsig1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_zsig2.F to 64-bit integers for BLAS/LAPACK -converting ccden_interm2.F to 64-bit integers for BLAS/LAPACK -converting ccden_1pdm.F to 64-bit integers for BLAS/LAPACK -converting geaxpy.F to 64-bit integers for BLAS/LAPACK -converting ccsd_mktau_ga.F to 64-bit integers for BLAS/LAPACK -converting ccden_2pdmb.F to 64-bit integers for BLAS/LAPACK -converting aoccsd2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_fsig1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_fsig2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv_offload.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv_openacc.F to 64-bit integers for BLAS/LAPACK -converting ccsd_trpdrv_openmp_imax.F to 64-bit integers for BLAS/LAPACK -converting moints_trp.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccsd' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vib' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 vib_eckart.F vib_hmass.F vib_intense.F vib_nmass.F vib_tors.F vib_vib.F vib_wrtfreq.F vib_istep.F vib_thermo.F vib_phonon.F -converting vib_eckart.F to 64-bit integers for BLAS/LAPACK -converting vib_hmass.F to 64-bit integers for BLAS/LAPACK -converting vib_intense.F to 64-bit integers for BLAS/LAPACK -converting vib_nmass.F to 64-bit integers for BLAS/LAPACK -converting vib_tors.F to 64-bit integers for BLAS/LAPACK -converting vib_vib.F to 64-bit integers for BLAS/LAPACK -converting vib_wrtfreq.F to 64-bit integers for BLAS/LAPACK -converting vib_istep.F to 64-bit integers for BLAS/LAPACK -converting vib_thermo.F to 64-bit integers for BLAS/LAPACK -converting vib_phonon.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vib' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf' -Making 32_to_64 in detci -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 detci_aux.F detci_dens.F detci_diag.F detci_sigma.F detci_spin.F -converting detci_aux.F to 64-bit integers for BLAS/LAPACK -converting detci_dens.F to 64-bit integers for BLAS/LAPACK -converting detci_diag.F to 64-bit integers for BLAS/LAPACK -converting detci_sigma.F to 64-bit integers for BLAS/LAPACK -converting detci_spin.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 hmat.F mcscf_aux.F mcscf_b.F mcscf_debug.F mcscf_fock.F mcscf_ohvmo.F mcscf_orb.F mcscf_prcnd.F mcscf.F -converting hmat.F to 64-bit integers for BLAS/LAPACK -converting mcscf_aux.F to 64-bit integers for BLAS/LAPACK -converting mcscf_b.F to 64-bit integers for BLAS/LAPACK -converting mcscf_debug.F to 64-bit integers for BLAS/LAPACK -converting mcscf_fock.F to 64-bit integers for BLAS/LAPACK -converting mcscf_ohvmo.F to 64-bit integers for BLAS/LAPACK -converting mcscf_orb.F to 64-bit integers for BLAS/LAPACK -converting mcscf_prcnd.F to 64-bit integers for BLAS/LAPACK -converting mcscf.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/prepar' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/prepar' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/esp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 esp_esp.F esp_denmat.F -converting esp_esp.F to 64-bit integers for BLAS/LAPACK -converting esp_denmat.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/esp' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian' -Making 32_to_64 in analytic -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic' -Making 32_to_64 in dft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic/dft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 xc_cpks_coeff.F xc_d2expl.F xc_nucder_gen.F -converting xc_cpks_coeff.F to 64-bit integers for BLAS/LAPACK -converting xc_d2expl.F to 64-bit integers for BLAS/LAPACK -converting xc_nucder_gen.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic/dft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 onedd_calc.F hess_restart.F shell_fock_build.F shell_fock_build_cam.F twodd_cont.F -converting onedd_calc.F to 64-bit integers for BLAS/LAPACK -converting hess_restart.F to 64-bit integers for BLAS/LAPACK -converting shell_fock_build.F to 64-bit integers for BLAS/LAPACK -converting shell_fock_build_cam.F to 64-bit integers for BLAS/LAPACK -converting twodd_cont.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 hess_blas.F -converting hess_blas.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/selci' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 davids.F fcidim.F makeh.F makehs.F makhdb.F tester.F selci_hpp.F couple.c -converting davids.F to 64-bit integers for BLAS/LAPACK -converting fcidim.F to 64-bit integers for BLAS/LAPACK -converting makeh.F to 64-bit integers for BLAS/LAPACK -converting makehs.F to 64-bit integers for BLAS/LAPACK -converting makhdb.F to 64-bit integers for BLAS/LAPACK -converting tester.F to 64-bit integers for BLAS/LAPACK -converting selci_hpp.F to 64-bit integers for BLAS/LAPACK -converting couple.c to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/selci' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 dplot.F dmat.F create_contour.F get_charges.F dplot_dos.F -converting dplot.F to 64-bit integers for BLAS/LAPACK -converting dmat.F to 64-bit integers for BLAS/LAPACK -converting create_contour.F to 64-bit integers for BLAS/LAPACK -converting get_charges.F to 64-bit integers for BLAS/LAPACK -converting dplot_dos.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 mp2_energy.F mp2_lai_uhf.F mp2_make_tuhf.F mp2_pijab_uhf.F mp2_wai_uhf.F mp2_wijab_uhf.F mp2_back_transform.F mp2_read_tiajb.F -converting mp2_energy.F to 64-bit integers for BLAS/LAPACK -converting mp2_lai_uhf.F to 64-bit integers for BLAS/LAPACK -converting mp2_make_tuhf.F to 64-bit integers for BLAS/LAPACK -converting mp2_pijab_uhf.F to 64-bit integers for BLAS/LAPACK -converting mp2_wai_uhf.F to 64-bit integers for BLAS/LAPACK -converting mp2_wijab_uhf.F to 64-bit integers for BLAS/LAPACK -converting mp2_back_transform.F to 64-bit integers for BLAS/LAPACK -converting mp2_read_tiajb.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qhop' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qhop' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/property' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 hnd_elfcon.F wnbofile.F hnd_spinspin.F hnd_mtpole.F hnd_mulken.F hnd_elpmap.F hnd_elfmap.F hnd_mtpcon.F giaofock.F hnd_spinspin.F aoresponse_driver.F raman.F hnd_efgmap_z4.F hnd_gshift_zora.F wshldfile.F int_giao_1ega.F whypfile.F wefgfile.F aoresponse_driver_new.F hnd_elfcon_symm.F wgshiftfile.F hnd_hyperfine_zora.F hnd_eldmap_grid.F ibo_localization.F -converting hnd_elfcon.F to 64-bit integers for BLAS/LAPACK -converting wnbofile.F to 64-bit integers for BLAS/LAPACK -converting hnd_spinspin.F to 64-bit integers for BLAS/LAPACK -converting hnd_mtpole.F to 64-bit integers for BLAS/LAPACK -converting hnd_mulken.F to 64-bit integers for BLAS/LAPACK -converting hnd_elpmap.F to 64-bit integers for BLAS/LAPACK -converting hnd_elfmap.F to 64-bit integers for BLAS/LAPACK -converting hnd_mtpcon.F to 64-bit integers for BLAS/LAPACK -converting giaofock.F to 64-bit integers for BLAS/LAPACK -converting hnd_spinspin.F to 64-bit integers for BLAS/LAPACK -converting aoresponse_driver.F to 64-bit integers for BLAS/LAPACK -converting raman.F to 64-bit integers for BLAS/LAPACK -converting hnd_efgmap_z4.F to 64-bit integers for BLAS/LAPACK -converting hnd_gshift_zora.F to 64-bit integers for BLAS/LAPACK -converting wshldfile.F to 64-bit integers for BLAS/LAPACK -converting int_giao_1ega.F to 64-bit integers for BLAS/LAPACK -converting whypfile.F to 64-bit integers for BLAS/LAPACK -converting wefgfile.F to 64-bit integers for BLAS/LAPACK -converting aoresponse_driver_new.F to 64-bit integers for BLAS/LAPACK -converting hnd_elfcon_symm.F to 64-bit integers for BLAS/LAPACK -converting wgshiftfile.F to 64-bit integers for BLAS/LAPACK -converting hnd_hyperfine_zora.F to 64-bit integers for BLAS/LAPACK -converting hnd_eldmap_grid.F to 64-bit integers for BLAS/LAPACK -converting ibo_localization.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/property' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/solvation' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 hnd_cosmo_lib.F cosmo_lebedev.F cosmo_thomson.F grad_hnd_cos.F hnd_coschg.F -converting hnd_cosmo_lib.F to 64-bit integers for BLAS/LAPACK -converting cosmo_lebedev.F to 64-bit integers for BLAS/LAPACK -converting cosmo_thomson.F to 64-bit integers for BLAS/LAPACK -converting grad_hnd_cos.F to 64-bit integers for BLAS/LAPACK -converting hnd_coschg.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/solvation' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw' -USE_OPENMP undefined -USE_OPENMP undefined -Making 32_to_64 in nwpwlib -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib' -Making 32_to_64 in Parallel -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Parallel' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 Parallel-mpi.F Parallel.F -converting Parallel-mpi.F to 64-bit integers for BLAS/LAPACK -converting Parallel.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Parallel' -Making 32_to_64 in D1dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D1dB' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 D1dB-mpi.F D1dBs-mpi.F Dne.F skew.F Dne_omp.F Dnex.F -converting D1dB-mpi.F to 64-bit integers for BLAS/LAPACK -converting D1dBs-mpi.F to 64-bit integers for BLAS/LAPACK -converting Dne.F to 64-bit integers for BLAS/LAPACK -converting skew.F to 64-bit integers for BLAS/LAPACK -converting Dne_omp.F to 64-bit integers for BLAS/LAPACK -converting Dnex.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D1dB' -Making 32_to_64 in D3dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D3dB' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 D3dB-new.F D3dB_pfft.F D3dB-mpi.F D3dB-tcgmsg.F D3dBs-new.F D3dBs_pfft.F D3dBs-mpi.F -converting D3dB-new.F to 64-bit integers for BLAS/LAPACK -converting D3dB_pfft.F to 64-bit integers for BLAS/LAPACK -converting D3dB-mpi.F to 64-bit integers for BLAS/LAPACK -converting D3dB-tcgmsg.F to 64-bit integers for BLAS/LAPACK -converting D3dBs-new.F to 64-bit integers for BLAS/LAPACK -converting D3dBs_pfft.F to 64-bit integers for BLAS/LAPACK -converting D3dBs-mpi.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D3dB' -Making 32_to_64 in Pneb -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Pneb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 Pneb.F -converting Pneb.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/Pneb' -Making 32_to_64 in K1dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/K1dB' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 K1dB-mpi.F -converting K1dB-mpi.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/K1dB' -Making 32_to_64 in C1dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C1dB' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 C1dB-mpi.F -converting C1dB-mpi.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C1dB' -Making 32_to_64 in C3dB -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C3dB' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 C3dB-new.F C3dB_pfft.F C3dB-tcgmsg.F C3dB-mpi.F -converting C3dB-new.F to 64-bit integers for BLAS/LAPACK -converting C3dB_pfft.F to 64-bit integers for BLAS/LAPACK -converting C3dB-tcgmsg.F to 64-bit integers for BLAS/LAPACK -converting C3dB-mpi.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/C3dB' -Making 32_to_64 in DMatrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/DMatrix' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 DMatrix-mpi.F DMatrix.F DMatrix-tcgmsg.F -converting DMatrix-mpi.F to 64-bit integers for BLAS/LAPACK -converting DMatrix.F to 64-bit integers for BLAS/LAPACK -converting DMatrix-tcgmsg.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/DMatrix' -Making 32_to_64 in CMatrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/CMatrix' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 CMatrix.F CMatrix-tcgmsg.F CMatrix-mpi.F -converting CMatrix.F to 64-bit integers for BLAS/LAPACK -converting CMatrix-tcgmsg.F to 64-bit integers for BLAS/LAPACK -converting CMatrix-mpi.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/CMatrix' -Making 32_to_64 in TMatrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TMatrix' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 dgemm_omp.F sgemm_omp.F ffm_multiply_omp_group.F zgemm_omp.F ffw_multiply_omp_group.F -converting dgemm_omp.F to 64-bit integers for BLAS/LAPACK -converting sgemm_omp.F to 64-bit integers for BLAS/LAPACK -converting ffm_multiply_omp_group.F to 64-bit integers for BLAS/LAPACK -converting zgemm_omp.F to 64-bit integers for BLAS/LAPACK -converting ffw_multiply_omp_group.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TMatrix' -Making 32_to_64 in control -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/control' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 control.F -converting control.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/control' -Making 32_to_64 in lattice -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/lattice' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 lattice.f pack.F G_init.F cram.F c_G_init.F -converting lattice.f to 64-bit integers for BLAS/LAPACK -converting pack.F to 64-bit integers for BLAS/LAPACK -converting G_init.F to 64-bit integers for BLAS/LAPACK -converting cram.F to 64-bit integers for BLAS/LAPACK -converting c_G_init.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/lattice' -Making 32_to_64 in io -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/io' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/io' -Making 32_to_64 in ion -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion' -Making 32_to_64 in shake -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 molecular.F -converting molecular.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ion.F fcoord.f incell1.f incell2.f incell3.f unfold.f seperate_molpsp.F seperate_pointcharge.F ion_FixIon.F ion_scaling_atoms.F -converting ion.F to 64-bit integers for BLAS/LAPACK -converting fcoord.f to 64-bit integers for BLAS/LAPACK -converting incell1.f to 64-bit integers for BLAS/LAPACK -converting incell2.f to 64-bit integers for BLAS/LAPACK -converting incell3.f to 64-bit integers for BLAS/LAPACK -converting unfold.f to 64-bit integers for BLAS/LAPACK -converting seperate_molpsp.F to 64-bit integers for BLAS/LAPACK -converting seperate_pointcharge.F to 64-bit integers for BLAS/LAPACK -converting ion_FixIon.F to 64-bit integers for BLAS/LAPACK -converting ion_scaling_atoms.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion' -Making 32_to_64 in pseudopotential -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential' -Making 32_to_64 in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -32_to_64 : no conversion necessary -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/pseudopotential' -Making 32_to_64 in utilities -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' -Making 32_to_64 in paw_utilities -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 nwpw_gaunt.F nwpw_compcharge.F nwpw_xc.F nwpw_gintegrals.F nwpw_gintegrals2.F nwpw_gintegrals3.F -converting nwpw_gaunt.F to 64-bit integers for BLAS/LAPACK -converting nwpw_compcharge.F to 64-bit integers for BLAS/LAPACK -converting nwpw_xc.F to 64-bit integers for BLAS/LAPACK -converting nwpw_gintegrals.F to 64-bit integers for BLAS/LAPACK -converting nwpw_gintegrals2.F to 64-bit integers for BLAS/LAPACK -converting nwpw_gintegrals3.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 auto_corr.F matrix.f nwpw_scf_mixing.F kerker_G.F cell.F cellgeometry.F nwpw_list.F cpsi_data.F psi_data.F nwpw_diis.F nwpw_kain.F nwpw_matrix_invert.F generate_unfolded_xyz.F nwpw_fftpack3d.F nwpw_kbpp_ray.F paw_utilities/nwpw_compcharge2.F task_paulsmatrix.F -converting auto_corr.F to 64-bit integers for BLAS/LAPACK -converting matrix.f to 64-bit integers for BLAS/LAPACK -converting nwpw_scf_mixing.F to 64-bit integers for BLAS/LAPACK -converting kerker_G.F to 64-bit integers for BLAS/LAPACK -converting cell.F to 64-bit integers for BLAS/LAPACK -converting cellgeometry.F to 64-bit integers for BLAS/LAPACK -converting nwpw_list.F to 64-bit integers for BLAS/LAPACK -converting cpsi_data.F to 64-bit integers for BLAS/LAPACK -converting psi_data.F to 64-bit integers for BLAS/LAPACK -converting nwpw_diis.F to 64-bit integers for BLAS/LAPACK -converting nwpw_kain.F to 64-bit integers for BLAS/LAPACK -converting nwpw_matrix_invert.F to 64-bit integers for BLAS/LAPACK -converting generate_unfolded_xyz.F to 64-bit integers for BLAS/LAPACK -converting nwpw_fftpack3d.F to 64-bit integers for BLAS/LAPACK -converting nwpw_kbpp_ray.F to 64-bit integers for BLAS/LAPACK -converting paw_utilities/nwpw_compcharge2.F to 64-bit integers for BLAS/LAPACK -converting task_paulsmatrix.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' -Making 32_to_64 in unitcell -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/unitcell' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/unitcell' -Making 32_to_64 in brillouin_zone -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/brillouin_zone' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/brillouin_zone' -Making 32_to_64 in fractional -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/fractional' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 fractional.F frac_occ.F -converting fractional.F to 64-bit integers for BLAS/LAPACK -converting frac_occ.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/fractional' -Making 32_to_64 in linesearch -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/linesearch' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/linesearch' -Making 32_to_64 in timing -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/timing' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 nwpw_timing.F -converting nwpw_timing.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/timing' -Making 32_to_64 in ewald -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ewald' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ewald.F ewald_strfac.F -converting ewald.F to 64-bit integers for BLAS/LAPACK -converting ewald_strfac.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ewald' -Making 32_to_64 in thermostats -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/thermostats' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 nose-hoover.F -converting nose-hoover.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/thermostats' -Making 32_to_64 in MetaDynamics -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/MetaDynamics' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 metadynamics.F -converting metadynamics.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/MetaDynamics' -Making 32_to_64 in TAMD -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TAMD' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 tamd.F -converting tamd.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/TAMD' -Making 32_to_64 in FMM -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/FMM' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 fmm.F -converting fmm.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/FMM' -Making 32_to_64 in md_xs -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs' -Making 32_to_64 in FEFF6L -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -32_to_64 : no conversion necessary -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 md_xs.F -converting md_xs.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs' -Making 32_to_64 in nwpwxc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/nwpwxc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 nwpwxc_vdw3c.F nwpwxc_eval.F nwpwxc_c_vwn_a.fh nwpwxc_vdw3a.F -converting nwpwxc_vdw3c.F to 64-bit integers for BLAS/LAPACK -converting nwpwxc_eval.F to 64-bit integers for BLAS/LAPACK -converting nwpwxc_c_vwn_a.fh to 64-bit integers for BLAS/LAPACK -converting nwpwxc_vdw3a.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/nwpwxc' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib' -Making 32_to_64 in libraryps -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/libraryps' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/libraryps' -Making 32_to_64 in pspw -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw' -Making 32_to_64 in lib -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib' -Making 32_to_64 in psi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psi' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 psi.F geodesic.F geodesic2.F Grassman.F dipole.F psi_history.F skew.F geodesic1.F berry_phase_pol.F psi_dmatrix.F rho_symmetrizer.F polarizability.F dipole.F dipole_efield.F -converting psi.F to 64-bit integers for BLAS/LAPACK -converting geodesic.F to 64-bit integers for BLAS/LAPACK -converting geodesic2.F to 64-bit integers for BLAS/LAPACK -converting Grassman.F to 64-bit integers for BLAS/LAPACK -converting dipole.F to 64-bit integers for BLAS/LAPACK -converting psi_history.F to 64-bit integers for BLAS/LAPACK -converting skew.F to 64-bit integers for BLAS/LAPACK -converting geodesic1.F to 64-bit integers for BLAS/LAPACK -converting berry_phase_pol.F to 64-bit integers for BLAS/LAPACK -converting psi_dmatrix.F to 64-bit integers for BLAS/LAPACK -converting rho_symmetrizer.F to 64-bit integers for BLAS/LAPACK -converting polarizability.F to 64-bit integers for BLAS/LAPACK -converting dipole.F to 64-bit integers for BLAS/LAPACK -converting dipole_efield.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psi' -Making 32_to_64 in electron -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/electron' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 electron.F psi_H.F psi_Hv4.F -converting electron.F to 64-bit integers for BLAS/LAPACK -converting psi_H.F to 64-bit integers for BLAS/LAPACK -converting psi_Hv4.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/electron' -Making 32_to_64 in ke -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ke' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ke.F -converting ke.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ke' -Making 32_to_64 in coulomb -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/coulomb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 coulomb.F coulomb2.F coulomb_screened.F coulomb_screened_small.F -converting coulomb.F to 64-bit integers for BLAS/LAPACK -converting coulomb2.F to 64-bit integers for BLAS/LAPACK -converting coulomb_screened.F to 64-bit integers for BLAS/LAPACK -converting coulomb_screened_small.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/coulomb' -Making 32_to_64 in exchange-correlation -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' -Making 32_to_64 in vdw-DF -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 vdw-DF.F vdw_DF_kernel.F -converting vdw-DF.F to 64-bit integers for BLAS/LAPACK -converting vdw_DF_kernel.F to 64-bit integers for BLAS/LAPACK -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 v_bwexc_euv.F v_bwexc.F nwpw_meta_gga.F v_mexc.F -converting v_bwexc_euv.F to 64-bit integers for BLAS/LAPACK -converting v_bwexc.F to 64-bit integers for BLAS/LAPACK -converting nwpw_meta_gga.F to 64-bit integers for BLAS/LAPACK -converting v_mexc.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' -Making 32_to_64 in sic -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/sic' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_sic.F -converting pspw_sic.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/sic' -Making 32_to_64 in hfx -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/hfx' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_hfx.F pspw_shfx.F pspw_hfx_localized.F -converting pspw_hfx.F to 64-bit integers for BLAS/LAPACK -converting pspw_shfx.F to 64-bit integers for BLAS/LAPACK -converting pspw_hfx_localized.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/hfx' -Making 32_to_64 in ion -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ion' -32_to_64 : no conversion necessary -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/ion' -Making 32_to_64 in psp -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 psp.F psp_olddebug.F paw.F semicore.F semicore_force.F psp_stress.F semicore_force_a.F semicore_force_b.F psp_U.F psp_ld.F -converting psp.F to 64-bit integers for BLAS/LAPACK -converting psp_olddebug.F to 64-bit integers for BLAS/LAPACK -converting paw.F to 64-bit integers for BLAS/LAPACK -converting semicore.F to 64-bit integers for BLAS/LAPACK -converting semicore_force.F to 64-bit integers for BLAS/LAPACK -converting psp_stress.F to 64-bit integers for BLAS/LAPACK -converting semicore_force_a.F to 64-bit integers for BLAS/LAPACK -converting semicore_force_b.F to 64-bit integers for BLAS/LAPACK -converting psp_U.F to 64-bit integers for BLAS/LAPACK -converting psp_ld.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/psp' -Making 32_to_64 in Grsm_list -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/Grsm_list' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_lmbfgs.F pspw_lmbfgs2.F pspw_diis.F pspw_Grsm_list.F pspw_rmmdiis.F -converting pspw_lmbfgs.F to 64-bit integers for BLAS/LAPACK -converting pspw_lmbfgs2.F to 64-bit integers for BLAS/LAPACK -converting pspw_diis.F to 64-bit integers for BLAS/LAPACK -converting pspw_Grsm_list.F to 64-bit integers for BLAS/LAPACK -converting pspw_rmmdiis.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/Grsm_list' -Making 32_to_64 in aorbs -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/aorbs' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 aorbs.F -converting aorbs.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/aorbs' -Making 32_to_64 in truncating_function -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/truncating_function' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 truncating_function.F -converting truncating_function.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/truncating_function' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib' -Making 32_to_64 in kbpp -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/kbpp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 setup_kbpp.f integrate_kbppv3.f integrate_kbppv3d.f integrate_kbpp_orb.F integrate_stress.F integrate_d_stress.F HGH_local.F HGH_nonlocal.F Tesseral.F hghppv1.F pawppv1.F integrate_kbppv3d_new.f integrate_kbppv3_new.f integrate_d_stress_new.F integrate_pawppv1.F junk.f integrate_kbppv3_ray.f integrate_stress_new.F integrate_stress_ray.F integrate_paw_ray.F integrate_kbppv3e.f integrate_kbppv3e_new.f integrate_kbppv3e_ray.f kbppv3e_stress.F integrate_e_stress.F integrate_e_stress_new.F integrate_e_stress_ray.F kbppv3d.F -converting setup_kbpp.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3d.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_orb.F to 64-bit integers for BLAS/LAPACK -converting integrate_stress.F to 64-bit integers for BLAS/LAPACK -converting integrate_d_stress.F to 64-bit integers for BLAS/LAPACK -converting HGH_local.F to 64-bit integers for BLAS/LAPACK -converting HGH_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting Tesseral.F to 64-bit integers for BLAS/LAPACK -converting hghppv1.F to 64-bit integers for BLAS/LAPACK -converting pawppv1.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3d_new.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3_new.f to 64-bit integers for BLAS/LAPACK -converting integrate_d_stress_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_pawppv1.F to 64-bit integers for BLAS/LAPACK -converting junk.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3_ray.f to 64-bit integers for BLAS/LAPACK -converting integrate_stress_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_stress_ray.F to 64-bit integers for BLAS/LAPACK -converting integrate_paw_ray.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3e.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3e_new.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbppv3e_ray.f to 64-bit integers for BLAS/LAPACK -converting kbppv3e_stress.F to 64-bit integers for BLAS/LAPACK -converting integrate_e_stress.F to 64-bit integers for BLAS/LAPACK -converting integrate_e_stress_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_e_stress_ray.F to 64-bit integers for BLAS/LAPACK -converting kbppv3d.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/kbpp' -Making 32_to_64 in makepsi -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/makepsi' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 wvfnc_init.F v_wvfnc_init.F wvfnc_expander.F v_wvfnc_new.F wvfnc_new.F silvestrelli_minimize.F expand_cell.F wvfnc_expand_cell.F band_reformat_c_wvfnc.F wvfnc_adjust.F silvestrelli_minimize_old.F makenodefunctions.F pspw_wannier2.F pspw_wannier.F -converting wvfnc_init.F to 64-bit integers for BLAS/LAPACK -converting v_wvfnc_init.F to 64-bit integers for BLAS/LAPACK -converting wvfnc_expander.F to 64-bit integers for BLAS/LAPACK -converting v_wvfnc_new.F to 64-bit integers for BLAS/LAPACK -converting wvfnc_new.F to 64-bit integers for BLAS/LAPACK -converting silvestrelli_minimize.F to 64-bit integers for BLAS/LAPACK -converting expand_cell.F to 64-bit integers for BLAS/LAPACK -converting wvfnc_expand_cell.F to 64-bit integers for BLAS/LAPACK -converting band_reformat_c_wvfnc.F to 64-bit integers for BLAS/LAPACK -converting wvfnc_adjust.F to 64-bit integers for BLAS/LAPACK -converting silvestrelli_minimize_old.F to 64-bit integers for BLAS/LAPACK -converting makenodefunctions.F to 64-bit integers for BLAS/LAPACK -converting pspw_wannier2.F to 64-bit integers for BLAS/LAPACK -converting pspw_wannier.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/makepsi' -Making 32_to_64 in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 psi_lmbda.f psi_lmbda2.f psi_lmbda3.f psi_lmbda_sic.f psi_lmbda_paw.f psi_lmbda_paw1.f inner_loop.F inner_loop_md.F cpsdv5.F cpmdv5.F psi_lmbda2.f psi_lmbda_omp.F mmsdv1.F inner_loop_qmmm_step.F cpmd_qmmm_start.F cpmd_qmmm_stop.F mm_loop.F pspw_et.F cprmdv1.F inner_loop_cprmd.F runsocket.F -converting psi_lmbda.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda2.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda3.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda_sic.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda_paw.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda_paw1.f to 64-bit integers for BLAS/LAPACK -converting inner_loop.F to 64-bit integers for BLAS/LAPACK -converting inner_loop_md.F to 64-bit integers for BLAS/LAPACK -converting cpsdv5.F to 64-bit integers for BLAS/LAPACK -converting cpmdv5.F to 64-bit integers for BLAS/LAPACK -converting psi_lmbda2.f to 64-bit integers for BLAS/LAPACK -converting psi_lmbda_omp.F to 64-bit integers for BLAS/LAPACK -converting mmsdv1.F to 64-bit integers for BLAS/LAPACK -converting inner_loop_qmmm_step.F to 64-bit integers for BLAS/LAPACK -converting cpmd_qmmm_start.F to 64-bit integers for BLAS/LAPACK -converting cpmd_qmmm_stop.F to 64-bit integers for BLAS/LAPACK -converting mm_loop.F to 64-bit integers for BLAS/LAPACK -converting pspw_et.F to 64-bit integers for BLAS/LAPACK -converting cprmdv1.F to 64-bit integers for BLAS/LAPACK -converting inner_loop_cprmd.F to 64-bit integers for BLAS/LAPACK -converting runsocket.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cpsd' -Making 32_to_64 in cgsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cgsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cgsdv5.F cgmdv5.F cgmontecarlov1.F cgoptimize1.F cgsd_energy.F bybminimize.F bybminimize2.F pspw_bq_gradient.F cgminimize.F mmmdv1.F bfgsminimize2.F bfgsminimize3.F md_energy.F cgminimize2.F cgminimizeABC.F cgsd_noit_energy.F bfgsminimize.F bfgsminimizeABC.F -converting cgsdv5.F to 64-bit integers for BLAS/LAPACK -converting cgmdv5.F to 64-bit integers for BLAS/LAPACK -converting cgmontecarlov1.F to 64-bit integers for BLAS/LAPACK -converting cgoptimize1.F to 64-bit integers for BLAS/LAPACK -converting cgsd_energy.F to 64-bit integers for BLAS/LAPACK -converting bybminimize.F to 64-bit integers for BLAS/LAPACK -converting bybminimize2.F to 64-bit integers for BLAS/LAPACK -converting pspw_bq_gradient.F to 64-bit integers for BLAS/LAPACK -converting cgminimize.F to 64-bit integers for BLAS/LAPACK -converting mmmdv1.F to 64-bit integers for BLAS/LAPACK -converting bfgsminimize2.F to 64-bit integers for BLAS/LAPACK -converting bfgsminimize3.F to 64-bit integers for BLAS/LAPACK -converting md_energy.F to 64-bit integers for BLAS/LAPACK -converting cgminimize2.F to 64-bit integers for BLAS/LAPACK -converting cgminimizeABC.F to 64-bit integers for BLAS/LAPACK -converting cgsd_noit_energy.F to 64-bit integers for BLAS/LAPACK -converting bfgsminimize.F to 64-bit integers for BLAS/LAPACK -converting bfgsminimizeABC.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cgsd' -Making 32_to_64 in analysis -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis' -Making 32_to_64 in APC -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis/APC' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_APC.F pspw_atom_Efield.F pspw_atom_Efield_grad.F -converting pspw_APC.F to 64-bit integers for BLAS/LAPACK -converting pspw_atom_Efield.F to 64-bit integers for BLAS/LAPACK -converting pspw_atom_Efield_grad.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis/APC' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_Lubin_water_analysis.F pspw_atom_analysis.F analysis.F orb_pop_kawai.F orb_pop_aorb.F -converting pspw_Lubin_water_analysis.F to 64-bit integers for BLAS/LAPACK -converting pspw_atom_analysis.F to 64-bit integers for BLAS/LAPACK -converting analysis.F to 64-bit integers for BLAS/LAPACK -converting orb_pop_kawai.F to 64-bit integers for BLAS/LAPACK -converting orb_pop_aorb.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis' -Making 32_to_64 in cell_optimize -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cell_optimize' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 update_unitcell.F stress_fd.F force_fd.F -converting update_unitcell.F to 64-bit integers for BLAS/LAPACK -converting stress_fd.F to 64-bit integers for BLAS/LAPACK -converting force_fd.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/cell_optimize' -Making 32_to_64 in qmmm -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm' -Making 32_to_64 in pspw_LJ -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_LJ.F -converting pspw_LJ.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -Making 32_to_64 in pspw_Q -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_Q.F -converting pspw_Q.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -Making 32_to_64 in pspw_Pair -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Pair' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_Pair.F -converting pspw_Pair.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/pspw_Pair' -Making 32_to_64 in mmq -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/mmq' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 mmq.F -converting mmq.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm/mmq' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_qmmm.F -converting pspw_qmmm.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/qmmm' -Making 32_to_64 in charge -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/charge' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_charge.F pspw_efield.F pspw_cosmo.F -converting pspw_charge.F to 64-bit integers for BLAS/LAPACK -converting pspw_efield.F to 64-bit integers for BLAS/LAPACK -converting pspw_cosmo.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/charge' -Making 32_to_64 in dplot -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/dplot' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_dplot.F ELF.F -converting pspw_dplot.F to 64-bit integers for BLAS/LAPACK -converting ELF.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/dplot' -Making 32_to_64 in lcao -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lcao' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 lcao_diis_dn.F lcao_init_dn.F lcao_new_dn.F lcao_new_mix_dn.F lcao_generate_vhxcmatrix.F lcao_diis.F lcaov1.F wvfnc_new_lcao_density.F -converting lcao_diis_dn.F to 64-bit integers for BLAS/LAPACK -converting lcao_init_dn.F to 64-bit integers for BLAS/LAPACK -converting lcao_new_dn.F to 64-bit integers for BLAS/LAPACK -converting lcao_new_mix_dn.F to 64-bit integers for BLAS/LAPACK -converting lcao_generate_vhxcmatrix.F to 64-bit integers for BLAS/LAPACK -converting lcao_diis.F to 64-bit integers for BLAS/LAPACK -converting lcaov1.F to 64-bit integers for BLAS/LAPACK -converting wvfnc_new_lcao_density.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lcao' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw' -Making 32_to_64 in paw -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw' -Making 32_to_64 in paw_geometry -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_geometry' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_geometry' -Making 32_to_64 in paw_ma -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ma' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ma' -Making 32_to_64 in paw_utils -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_utils' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 integrate.F -converting integrate.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_utils' -Making 32_to_64 in paw_basis -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_basis' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_basis' -Making 32_to_64 in paw_proj -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_proj' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_proj.F -converting paw_proj.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_proj' -Making 32_to_64 in paw_matrix -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_matrix' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_matrix' -Making 32_to_64 in paw_ovlp -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ovlp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_overlap_matrix.F paw_ovlp.F -converting paw_overlap_matrix.F to 64-bit integers for BLAS/LAPACK -converting paw_ovlp.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ovlp' -Making 32_to_64 in paw_comp_charge -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_charge' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_charge' -Making 32_to_64 in paw_special_functions -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_special_functions' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_special_functions' -Making 32_to_64 in paw_gaunt -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_gaunt' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_gaunt' -Making 32_to_64 in paw_kinetic -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_kinetic' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_kinetic' -Making 32_to_64 in paw_vloc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_vloc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_vloc.F -converting paw_vloc.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_vloc' -Making 32_to_64 in paw_ion_potential -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ion_potential' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_ion_potential' -Making 32_to_64 in paw_core -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_core' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_core' -Making 32_to_64 in paw_hartree -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_hartree' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_pot_hartree.F paw_matrix_hartree.F -converting paw_pot_hartree.F to 64-bit integers for BLAS/LAPACK -converting paw_matrix_hartree.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_hartree' -Making 32_to_64 in paw_comp_pot -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_pot' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_comp_pot' -Making 32_to_64 in paw_mult -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_mult' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_mult.F paw_mult_interaction.F paw_mult_energy.F -converting paw_mult.F to 64-bit integers for BLAS/LAPACK -converting paw_mult_interaction.F to 64-bit integers for BLAS/LAPACK -converting paw_mult_energy.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_mult' -Making 32_to_64 in paw_nonlocal -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_nonlocal' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_nonlocal.F -converting paw_nonlocal.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_nonlocal' -Making 32_to_64 in paw_density -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_density' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_density.F -converting paw_density.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_density' -Making 32_to_64 in paw_xc -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_xc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_xc.F -converting paw_xc.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_xc' -Making 32_to_64 in paw_force -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_force' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_force.F -converting paw_force.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_force' -Making 32_to_64 in paw_Grsm_list -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_Grsm_list' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_Grsm_list.F paw_lmbfgs.F -converting paw_Grsm_list.F to 64-bit integers for BLAS/LAPACK -converting paw_lmbfgs.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_Grsm_list' -Making 32_to_64 in paw_psi -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_psi' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_psi.F paw_geodesic.F paw_electron.F paw_psi2.F -converting paw_psi.F to 64-bit integers for BLAS/LAPACK -converting paw_geodesic.F to 64-bit integers for BLAS/LAPACK -converting paw_electron.F to 64-bit integers for BLAS/LAPACK -converting paw_psi2.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/paw_psi' -Making 32_to_64 in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_sd.F paw_inner_loop.F paw_cpmd.F paw_inner_loop_md.F -converting paw_sd.F to 64-bit integers for BLAS/LAPACK -converting paw_inner_loop.F to 64-bit integers for BLAS/LAPACK -converting paw_cpmd.F to 64-bit integers for BLAS/LAPACK -converting paw_inner_loop_md.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cpsd' -Making 32_to_64 in cgsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cgsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_bfgsminimize.F paw_minimizer.F paw_cgsd_energy.F paw_cgminimize.F -converting paw_bfgsminimize.F to 64-bit integers for BLAS/LAPACK -converting paw_minimizer.F to 64-bit integers for BLAS/LAPACK -converting paw_cgsd_energy.F to 64-bit integers for BLAS/LAPACK -converting paw_cgminimize.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cgsd' -Making 32_to_64 in cell_optimize -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cell_optimize' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 paw_stress_fd.F paw_update_unitcell.F -converting paw_stress_fd.F to 64-bit integers for BLAS/LAPACK -converting paw_update_unitcell.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw/cell_optimize' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/paw' -Making 32_to_64 in band -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band' -Making 32_to_64 in minimizer -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/minimizer' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 band_minimizer.F c_cgsd_energy.F c_cgsd_energy_gradient.F c_bybminimize.F c_bybminimize2.F c_cgsd_energy_stress.F -converting band_minimizer.F to 64-bit integers for BLAS/LAPACK -converting c_cgsd_energy.F to 64-bit integers for BLAS/LAPACK -converting c_cgsd_energy_gradient.F to 64-bit integers for BLAS/LAPACK -converting c_bybminimize.F to 64-bit integers for BLAS/LAPACK -converting c_bybminimize2.F to 64-bit integers for BLAS/LAPACK -converting c_cgsd_energy_stress.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/minimizer' -Making 32_to_64 in structure -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/structure' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 band_structure.F band_interpolate_structure.F band_kp_structure.F band_fft_structure.F -converting band_structure.F to 64-bit integers for BLAS/LAPACK -converting band_interpolate_structure.F to 64-bit integers for BLAS/LAPACK -converting band_kp_structure.F to 64-bit integers for BLAS/LAPACK -converting band_fft_structure.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/structure' -Making 32_to_64 in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 band_sd.F band_cpmd.F band_inner_loop.F band_inner_loop_md.F -converting band_sd.F to 64-bit integers for BLAS/LAPACK -converting band_cpmd.F to 64-bit integers for BLAS/LAPACK -converting band_inner_loop.F to 64-bit integers for BLAS/LAPACK -converting band_inner_loop_md.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cpsd' -Making 32_to_64 in cell_optimize -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cell_optimize' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 band_stress_fd.F band_update_unitcell.F -converting band_stress_fd.F to 64-bit integers for BLAS/LAPACK -converting band_update_unitcell.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/cell_optimize' -Making 32_to_64 in kbpp -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/kbpp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 kbpp_band.F kbpp_band_orb.F setup_kbpp_band.f integrate_kbpp_band_local.F integrate_kbpp_band_nonlocal.F integrate_kbpp_band_orb.F kbpp_band_stress.F integrate_kbpp_band_stress_local.F integrate_kbpp_band_stress_nonlocal.F HGH_band_local.F HGH_band_nonlocal.F Tesseral_band.F Spherical_band.F hghpp_band.F integrate_kbpp_band_ray.F integrate_kbpp_band_stress_ray.F rkbpp_band.F integrate_kbpp_band_local_new.F integrate_kbpp_e_band_local_new.F integrate_kbpp_band_stress_local_new.F integrate_kbpp_band_nonlocal_new.F integrate_kbpp_band_stress_nonlocal_new.F kbpp_e_band.F integrate_kbpp_e_band_nonlocal.F integrate_kbpp_e_band_nonlocal_new.F integrate_kbpp_e_band_local.F integrate_kbpp_e_band_ray.F kbpp_e_band_stress.F integrate_kbpp_e_band_stress_local.F integrate_kbpp_e_band_stress_local_new.F integrate_kbpp_e_band_stress_ray.F integrate_kbpp_e_band_stress_nonlocal.F integrate_kbpp_e_band_stress_nonlocal_new.F -converting kbpp_band.F to 64-bit integers for BLAS/LAPACK -converting kbpp_band_orb.F to 64-bit integers for BLAS/LAPACK -converting setup_kbpp_band.f to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_local.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_orb.F to 64-bit integers for BLAS/LAPACK -converting kbpp_band_stress.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_stress_local.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_stress_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting HGH_band_local.F to 64-bit integers for BLAS/LAPACK -converting HGH_band_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting Tesseral_band.F to 64-bit integers for BLAS/LAPACK -converting Spherical_band.F to 64-bit integers for BLAS/LAPACK -converting hghpp_band.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_ray.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_stress_ray.F to 64-bit integers for BLAS/LAPACK -converting rkbpp_band.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_local_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_local_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_stress_local_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_nonlocal_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_band_stress_nonlocal_new.F to 64-bit integers for BLAS/LAPACK -converting kbpp_e_band.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_nonlocal_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_local.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_ray.F to 64-bit integers for BLAS/LAPACK -converting kbpp_e_band_stress.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_stress_local.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_stress_local_new.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_stress_ray.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_stress_nonlocal.F to 64-bit integers for BLAS/LAPACK -converting integrate_kbpp_e_band_stress_nonlocal_new.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/kbpp' -Making 32_to_64 in makepsi -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/makepsi' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 pspw_reformat_c_wvfnc.F c_wvfnc_new.F c_wvfnc_expander.F c_v_wvfnc_new.F c_wvfnc_adjust.F -converting pspw_reformat_c_wvfnc.F to 64-bit integers for BLAS/LAPACK -converting c_wvfnc_new.F to 64-bit integers for BLAS/LAPACK -converting c_wvfnc_expander.F to 64-bit integers for BLAS/LAPACK -converting c_v_wvfnc_new.F to 64-bit integers for BLAS/LAPACK -converting c_wvfnc_adjust.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/makepsi' -Making 32_to_64 in lib -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib' -Making 32_to_64 in cpsp -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/cpsp' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cpsp.F cpsp_stress.F c_semicore.F cpsp_projector.F c_semicore_force_a.F c_semicore_force_b.F cpsp_relativistic.F cpsp_U.F -converting cpsp.F to 64-bit integers for BLAS/LAPACK -converting cpsp_stress.F to 64-bit integers for BLAS/LAPACK -converting c_semicore.F to 64-bit integers for BLAS/LAPACK -converting cpsp_projector.F to 64-bit integers for BLAS/LAPACK -converting c_semicore_force_a.F to 64-bit integers for BLAS/LAPACK -converting c_semicore_force_b.F to 64-bit integers for BLAS/LAPACK -converting cpsp_relativistic.F to 64-bit integers for BLAS/LAPACK -converting cpsp_U.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/cpsp' -Making 32_to_64 in ke -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/ke' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cke.F -converting cke.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/ke' -Making 32_to_64 in coulomb -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/coulomb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 c_coulomb.F c_coulomb_screened.F -converting c_coulomb.F to 64-bit integers for BLAS/LAPACK -converting c_coulomb_screened.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/coulomb' -Making 32_to_64 in electron -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/electron' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 c_electron.F psi_lmbda.f cpsi_H.F -converting c_electron.F to 64-bit integers for BLAS/LAPACK -converting psi_lmbda.f to 64-bit integers for BLAS/LAPACK -converting cpsi_H.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/electron' -Making 32_to_64 in psi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/psi' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cpsi.F c_geodesic.F c_geodesic2.F cpsi_lmbda.F cpsi_lmbda2.F BGrsm.F cpsi_KS.F cpsi_read.F cpsi_write.F v_cpsi_read.F v_cpsi_write.F c_rho_symmetrizer.F -converting cpsi.F to 64-bit integers for BLAS/LAPACK -converting c_geodesic.F to 64-bit integers for BLAS/LAPACK -converting c_geodesic2.F to 64-bit integers for BLAS/LAPACK -converting cpsi_lmbda.F to 64-bit integers for BLAS/LAPACK -converting cpsi_lmbda2.F to 64-bit integers for BLAS/LAPACK -converting BGrsm.F to 64-bit integers for BLAS/LAPACK -converting cpsi_KS.F to 64-bit integers for BLAS/LAPACK -converting cpsi_read.F to 64-bit integers for BLAS/LAPACK -converting cpsi_write.F to 64-bit integers for BLAS/LAPACK -converting v_cpsi_read.F to 64-bit integers for BLAS/LAPACK -converting v_cpsi_write.F to 64-bit integers for BLAS/LAPACK -converting c_rho_symmetrizer.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/psi' -Making 32_to_64 in hfx -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/hfx' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 band_hfx.F -converting band_hfx.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/hfx' -Making 32_to_64 in Grsm_list -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/Grsm_list' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 band_Grsm_list.F band_lmbfgs.F -converting band_Grsm_list.F to 64-bit integers for BLAS/LAPACK -converting band_lmbfgs.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/Grsm_list' -Making 32_to_64 in borbs -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/borbs' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 borbs.F borb_projector.F -converting borbs.F to 64-bit integers for BLAS/LAPACK -converting borb_projector.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib/borbs' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/lib' -Making 32_to_64 in dplot -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/dplot' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 band_dplot.F -converting band_dplot.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/dplot' -Making 32_to_64 in analysis -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' -Making 32_to_64 in APC -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 band_APC.F band_atom_Efield.F -converting band_APC.F to 64-bit integers for BLAS/LAPACK -converting band_atom_Efield.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 band_analysis.F orb_pop_borb.F -converting band_analysis.F to 64-bit integers for BLAS/LAPACK -converting orb_pop_borb.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band' -Making 32_to_64 in ofpw -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw' -Making 32_to_64 in minimizer -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/minimizer' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ofpw_minimizer.F ofpw_cgsd_energy.F ofpw_cgminimize.F -converting ofpw_minimizer.F to 64-bit integers for BLAS/LAPACK -converting ofpw_cgsd_energy.F to 64-bit integers for BLAS/LAPACK -converting ofpw_cgminimize.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/minimizer' -Making 32_to_64 in cpsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/cpsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ofpwsd.F inner_loop_ofpw.F chi_lmbda.f -converting ofpwsd.F to 64-bit integers for BLAS/LAPACK -converting inner_loop_ofpw.F to 64-bit integers for BLAS/LAPACK -converting chi_lmbda.f to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/cpsd' -Making 32_to_64 in lib -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib' -Making 32_to_64 in chi -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/chi' -32_to_64 : no conversion necessary -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/chi' -Making 32_to_64 in electron -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/electron' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 chi_H.F chi_Hv4.F -converting chi_H.F to 64-bit integers for BLAS/LAPACK -converting chi_Hv4.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/electron' -Making 32_to_64 in ke -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/ke' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 v_thomasfermi.F -converting v_thomasfermi.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/ke' -Making 32_to_64 in WGC -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/WGC' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 wgc.F -converting wgc.F to 64-bit integers for BLAS/LAPACK -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib/WGC' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw/lib' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft' -Making 32_to_64 in pfft1.0 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0' -Making 32_to_64 in fftpack -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/fftpack' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/fftpack' -Making 32_to_64 in pfft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/pfft' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 drain.F fillup.F -converting drain.F to 64-bit integers for BLAS/LAPACK -converting fillup.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0/pfft' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfft1.0' -Making 32_to_64 in pfftwrap -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfftwrap' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft/pfftwrap' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fft' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/python' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/python' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/analyz' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/analyz' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwmd' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwmd' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cafe' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cafe' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/space' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/space' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/drdy' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 nwc_gen.F nwc_s2.F nwc_s1.F -converting nwc_gen.F to 64-bit integers for BLAS/LAPACK -converting nwc_s2.F to 64-bit integers for BLAS/LAPACK -converting nwc_s1.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/drdy' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vscf' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 vscf.F -converting vscf.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/vscf' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmmm' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 task_qmmm_gradient.F qmmm_lbfgsb.F mm_interface.F -converting task_qmmm_gradient.F to 64-bit integers for BLAS/LAPACK -converting qmmm_lbfgsb.F to 64-bit integers for BLAS/LAPACK -converting mm_interface.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmmm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 qmd_ext.F -converting qmd_ext.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/qmd' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/etrans' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/etrans' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce' -(standard_in) 1: syntax error -Making 32_to_64 in include -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/include' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/include' -Making 32_to_64 in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 tce_diis.F -converting tce_diis.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' -Making 32_to_64 in diis2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 tce_diis2.F -converting tce_diis2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -Making 32_to_64 in gradients -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/gradients' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccsd_1pdm_hh_mo.F ccsd_1pdm_pp_mo.F ccsd_1pdm_hp_mo.F ccsd_1pdm_ph_mo.F ccsd_2pdm_hhhh_mo.F ccsd_2pdm_hhhp_mo.F ccsd_2pdm_hhpp_mo.F ccsd_2pdm_hphh_mo.F ccsd_2pdm_hphp_mo.F ccsd_2pdm_hppp_mo.F ccsd_2pdm_pphh_mo.F ccsd_2pdm_pphp_mo.F ccsd_2pdm_pppp_mo.F zvec_x_a_a.F zvec_x_a_b_a.F zvec_x_a_b_b.F zvec_x_a_c_a.F zvec_x_a_c_b.F zvec_x_a_d.F zvec_x_a_e_a.F zvec_x_a_e_b.F zvec_x_a_f_a.F zvec_x_a_f_b.F zvec_x_b_a_a.F zvec_x_b_a_b.F zvec_x_b_b_a.F zvec_x_b_b_b.F zvec_x_b_c.F zvec_x_b_d_a.F zvec_x_b_d_b.F zvec_x_b_e_a.F zvec_x_b_e_b.F zvec_x_b_f.F zvec_x_c_a.F zvec_x_c_b.F ccsd_zvec.F wdm_hh_mo_a.F wdm_hh_mo_b_a_a.F wdm_hh_mo_b_a_b.F wdm_hh_mo_b_b_a.F wdm_hh_mo_b_b_b.F wdm_hh_mo_c_a.F wdm_hh_mo_c_b_a.F wdm_hh_mo_c_b_b.F wdm_hh_mo_c_c_a.F wdm_hh_mo_c_c_b.F wdm_hh_mo_c_d.F wdm_hh_mo_c_e_a.F wdm_hh_mo_c_e_b.F wdm_hh_mo_c_f_a.F wdm_hh_mo_c_f_b.F wdm_hh_mo_d.F wdm_hp_mo_a.F wdm_hp_mo_b_a_a.F wdm_hp_mo_b_a_b.F wdm_hp_mo_b_b_a.F wdm_hp_mo_b_b_b.F wdm_hp_mo_b_c.F wdm_hp_mo_b_d_a.F wdm_hp_mo_b_d_b.F wdm_hp_mo_b_e_a.F wdm_hp_mo_b_e_b.F wdm_hp_mo_b_f.F wdm_hp_mo_c.F wdm_pp_mo_a.F wdm_pp_mo_b_a_a.F wdm_pp_mo_b_a_b.F wdm_pp_mo_b_b_a.F wdm_pp_mo_b_b_b.F wdm_pp_mo_b_c.F wdm_pp_mo_b_d_a.F wdm_pp_mo_b_d_b.F wdm_pp_mo_b_e_a.F wdm_pp_mo_b_e_b.F wdm_pp_mo_b_f.F eomccsd_1pdm_hh_mo.F eomccsd_1pdm_pp_mo.F tce_eomccsd_1prdm.F eomccsd_2pdm_hhhh_mo.F eomccsd_2pdm_hhhp_mo.F eomccsd_2pdm_hhpp_mo.F eomccsd_2pdm_hphh_mo.F eomccsd_2pdm_hphp_mo.F eomccsd_2pdm_hppp_mo.F eomccsd_2pdm_pphh_mo.F eomccsd_2pdm_pphp_mo.F eomccsd_2pdm_pppp_mo.F eomccsd_z1.F eomccsd_z2.F eomccsd_2pdm_pphh_zvec_mo.F eomccsd_1pdm_hp_mo.F eomccsd_1pdm_ph_mo.F eomccsd_x1_grad.F eomccsd_x2_grad.F tce_eom_xdiagon_grad.F tce_cisdt_denominator.F cisdtq_2pdm_hhhh_mo.F cisdtq_2pdm_hphp_mo.F cisdtq_2pdm_hppp_mo.F cisdtq_2pdm_pphp_mo.F cisdtq_2pdm_pppp_mo.F mp4_1pdm_pp_mo_III_b.F tce_cis_denominator.F cisd_1pdm_hh_mo.F ccsdt_2pdm_hphh_mo.F ccsdt_2pdm_hhhp_mo.F mp3_1pdm_hh_mo.F ccsdt_2pdm_pphh_mo.F tce_cisdtq_denominator.F tce_mp4_t24.F cis_x1.F cisd_2pdm_hhhh_mo.F mp4_1pdm_hh_mo_II.F cisd_2pdm_hphp_mo.F cisdtq_1pdm_hh_mo.F cisd_2pdm_hppp_mo.F cisd_2pdm_pphp_mo.F cis_1pdm_pp_mo.F cisd_2pdm_pppp_mo.F ccsdt_1pdm_pp_mo.F cisdt_1pdm_pp_mo.F mp4_2pdm_hphh_mo.F mp2_1pdm_hh_mo.F mp4_2pdm_pphh_mo.F ccsdtq_2pdm_hphh_mo.F ccsdtq_2pdm_hhhp_mo.F cis_2pdm_hphp_mo.F tce_cisd_denominator.F ccsdtq_2pdm_pphh_mo.F cisdt_2pdm_hhhh_mo.F mp4_1pdm_hh_mo_III_a.F ccsdtq_1pdm_pp_mo.F cisdt_2pdm_hphp_mo.F btrans1.F cisdt_2pdm_hppp_mo.F cisdt_2pdm_pphp_mo.F cisdt_2pdm_pppp_mo.F cisdtq_2pdm_hphh_mo.F cisdtq_2pdm_hhhp_mo.F wdm_hp_mo_b_d_a.F cisdtq_2pdm_pphh_mo.F cisdtq_2pdm_hhpp_mo.F mp4_1pdm_hh_mo_III_b.F btrans2.F ccsdt_2pdm_hhhh_mo.F wdm_hp_mo_b_d_b.F ccsdt_2pdm_hphp_mo.F cisd_1pdm_pp_mo.F ccsdt_2pdm_hppp_mo.F ccsdt_2pdm_pphp_mo.F mp3_1pdm_pp_mo.F ccsdt_2pdm_pppp_mo.F tce_mp2_norm.F cisd_2pdm_hphh_mo.F cisd_2pdm_hhhp_mo.F cis_1pdm_hh_mo.F cisd_2pdm_pphh_mo.F cisd_2pdm_hhpp_mo.F wdm_hp_mo_b_e_a.F ccsdt_1pdm_hh_mo.F mp4_1pdm_pp_mo_II.F cisdt_1pdm_hh_mo.F cisdtq_1pdm_pp_mo.F ccsdt_1pdm_ph_mo.F mp4_2pdm_hhhh_mo.F cis_xdiagon.F mp4_2pdm_hphp_mo.F ccsdtq_2pdm_hhhh_mo.F mp4_2pdm_pphp_mo.F mp2_1pdm_pp_mo.F mp3_2pdm_hhhh_mo.F ccsdtq_1pdm_hh_mo.F mp4_2pdm_pppp_mo.F ccsdtq_2pdm_hphp_mo.F wdm_hp_mo_b_e_b.F ccsdtq_1pdm_ph_mo.F ccsdtq_2pdm_hppp_mo.F ccsdtq_2pdm_pphp_mo.F cisdt_2pdm_hphh_mo.F cisdt_2pdm_hhhp_mo.F mp3_2pdm_hphp_mo.F ccsdtq_2pdm_pppp_mo.F cisdt_2pdm_pphh_mo.F cisdt_2pdm_hhpp_mo.F mp4_1pdm_pp_mo_III_a.F mp3_2pdm_pppp_mo.F -converting ccsd_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1pdm_hp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1pdm_ph_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hhpp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsd_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_b_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_b_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_c_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_c_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_d.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_e_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_e_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_f_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_a_f_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_a_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_a_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_b_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_b_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_c.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_d_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_d_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_e_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_e_b.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_b_f.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_c_a.F to 64-bit integers for BLAS/LAPACK -converting zvec_x_c_b.F to 64-bit integers for BLAS/LAPACK -converting ccsd_zvec.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_b_a_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_b_a_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_b_b_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_b_b_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_b_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_b_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_c_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_c_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_d.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_e_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_e_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_f_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_c_f_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hh_mo_d.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_a_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_a_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_b_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_b_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_c.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_d_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_d_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_e_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_e_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_f.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_c.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_a_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_a_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_b_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_b_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_c.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_d_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_d_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_e_a.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_e_b.F to 64-bit integers for BLAS/LAPACK -converting wdm_pp_mo_b_f.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting tce_eomccsd_1prdm.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hhpp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_z1.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_z2.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_2pdm_pphh_zvec_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1pdm_hp_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1pdm_ph_mo.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x1_grad.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x2_grad.F to 64-bit integers for BLAS/LAPACK -converting tce_eom_xdiagon_grad.F to 64-bit integers for BLAS/LAPACK -converting tce_cisdt_denominator.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_pp_mo_III_b.F to 64-bit integers for BLAS/LAPACK -converting tce_cis_denominator.F to 64-bit integers for BLAS/LAPACK -converting cisd_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp3_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting tce_cisdtq_denominator.F to 64-bit integers for BLAS/LAPACK -converting tce_mp4_t24.F to 64-bit integers for BLAS/LAPACK -converting cis_x1.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_hh_mo_II.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cis_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp2_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting cis_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting tce_cisd_denominator.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_hh_mo_III_a.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting btrans1.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_d_a.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_2pdm_hhpp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_hh_mo_III_b.F to 64-bit integers for BLAS/LAPACK -converting btrans2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_d_b.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp3_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting tce_mp2_norm.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting cis_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisd_2pdm_hhpp_mo.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_e_a.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_pp_mo_II.F to 64-bit integers for BLAS/LAPACK -converting cisdt_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_1pdm_ph_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting cis_xdiagon.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp2_1pdm_pp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp3_2pdm_hhhh_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_1pdm_hh_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting wdm_hp_mo_b_e_b.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_1pdm_ph_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_hppp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_pphp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hhhp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp3_2pdm_hphp_mo.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_pphh_mo.F to 64-bit integers for BLAS/LAPACK -converting cisdt_2pdm_hhpp_mo.F to 64-bit integers for BLAS/LAPACK -converting mp4_1pdm_pp_mo_III_a.F to 64-bit integers for BLAS/LAPACK -converting mp3_2pdm_pppp_mo.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/gradients' -Making 32_to_64 in ccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccsd_e.F ccsd_t1.F ccsd_t2.F cc2_t1.F cc2_t2.F ccsd_1prdm_hh.F ccsd_1prdm_hp.F ccsd_1prdm_ph.F ccsd_1prdm_pp.F ccsd_1prdm.F ccsd_kernels.F sd_t2_8_loops.F icsd_t1.F icsd_t2.F ccsd_t2_7.F ccsd_t2_8.F -converting ccsd_e.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t2.F to 64-bit integers for BLAS/LAPACK -converting cc2_t1.F to 64-bit integers for BLAS/LAPACK -converting cc2_t2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1prdm_hh.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1prdm_hp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1prdm_ph.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1prdm_pp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_1prdm.F to 64-bit integers for BLAS/LAPACK -converting ccsd_kernels.F to 64-bit integers for BLAS/LAPACK -converting sd_t2_8_loops.F to 64-bit integers for BLAS/LAPACK -converting icsd_t1.F to 64-bit integers for BLAS/LAPACK -converting icsd_t2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t2_7.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t2_8.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd' -Making 32_to_64 in ccsd_lambda -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_lambda' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccsd_density1.F ccsd_lambda1_1.F ccsd_lambda1_2.F ccsd_lambda2.F ccsd_lambda1_mod.F -converting ccsd_density1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lambda1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lambda1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lambda2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lambda1_mod.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_lambda' -Making 32_to_64 in eomccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 eomccsd_x1.F eomccsd_x2.F eomccsd_y1.F eomccsd_y2.F eomccsd_denominator.F eomccsd_density1.F cc2_x1.F cc2_x2.F eomccsd_1prdm_hh.F eomccsd_1prdm_hp.F eomccsd_1prdm_ph.F eomccsd_1prdm_pp.F eomccsd_1prdm.F eomccsd_x1_old.F eomccsd_x2_old.F eomicsd_x1.F eomicsd_x2.F -converting eomccsd_x1.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x2.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_y1.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_y2.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_denominator.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_density1.F to 64-bit integers for BLAS/LAPACK -converting cc2_x1.F to 64-bit integers for BLAS/LAPACK -converting cc2_x2.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1prdm_hh.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1prdm_hp.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1prdm_ph.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1prdm_pp.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_1prdm.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x1_old.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x2_old.F to 64-bit integers for BLAS/LAPACK -converting eomicsd_x1.F to 64-bit integers for BLAS/LAPACK -converting eomicsd_x2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd' -Making 32_to_64 in ccsd_t -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_t' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccsd_t_doubles.F ccsd_t_singles.F ccsd_t_doubles_l.F ccsd_t_singles_l.F lambda_ccsd_t_left.F ccsd2_q_left.F ccsd2_q_right.F ccsd2_t_left.F ccsdt2_q_left.F ccsdt2_q_right.F cr_ccsd_t_D.F cr_ccsd_t_E.F cr_ccsd_t_N.F lr_ccsd_tq.F cr_qcisd_t.F m2_dot_m1t1.F ccsd_t_singles_l_6dts.F ccsd_t_doubles_l_6dts.F ccsd_t.F -converting ccsd_t_doubles.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_singles.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_doubles_l.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_singles_l.F to 64-bit integers for BLAS/LAPACK -converting lambda_ccsd_t_left.F to 64-bit integers for BLAS/LAPACK -converting ccsd2_q_left.F to 64-bit integers for BLAS/LAPACK -converting ccsd2_q_right.F to 64-bit integers for BLAS/LAPACK -converting ccsd2_t_left.F to 64-bit integers for BLAS/LAPACK -converting ccsdt2_q_left.F to 64-bit integers for BLAS/LAPACK -converting ccsdt2_q_right.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_D.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_E.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_N.F to 64-bit integers for BLAS/LAPACK -converting lr_ccsd_tq.F to 64-bit integers for BLAS/LAPACK -converting cr_qcisd_t.F to 64-bit integers for BLAS/LAPACK -converting m2_dot_m1t1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_singles_l_6dts.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_doubles_l_6dts.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_t' -Making 32_to_64 in cr-eomccsd_t -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr-eomccsd_t' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 c1_c1.F c2_c2.F c2excit2.F cr_eomccsd_t_n2_1_1_2_2.F cr_eomccsd_t_n2_1_1_2.F cr_eomccsd_t_n2_1_1_3.F cr_eomccsd_t_n2_1_1.F cr_eomccsd_t_n2_1_2.F cr_eomccsd_t_n2_1_3_1.F cr_eomccsd_t_n2_1_3_2_1.F cr_eomccsd_t_n2_1_3_2.F cr_eomccsd_t_n2_1_3_3.F cr_eomccsd_t_n2_1_3.F cr_eomccsd_t_n2_1_4_1.F cr_eomccsd_t_n2_1_4.F cr_eomccsd_t_n2_1_5_1.F cr_eomccsd_t_n2_1_5.F cr_eomccsd_t_n2_1_6_1.F cr_eomccsd_t_n2_1_6.F cr_eomccsd_t_n2_1_7_2.F cr_eomccsd_t_n2_1_7.F cr_eomccsd_t_n2_1_8_2.F cr_eomccsd_t_n2_1_8.F cr_eomccsd_t_n2_1_9.F cr_eomccsd_t_n2_1.F cr_eomccsd_t_n2_2_1_2.F cr_eomccsd_t_n2_2_1_3.F cr_eomccsd_t_n2_2_1_4.F cr_eomccsd_t_n2_2_1.F cr_eomccsd_t_n2_2.F cr_eomccsd_t_n2_3_1.F cr_eomccsd_t_n2_3_2_1.F cr_eomccsd_t_n2_3_2.F cr_eomccsd_t_n2_3_3_2.F cr_eomccsd_t_n2_3_3.F cr_eomccsd_t_n2_3_4.F cr_eomccsd_t_n2_3.F cr_eomccsd_t_n2_4_1_1.F cr_eomccsd_t_n2_4_1_2_1.F cr_eomccsd_t_n2_4_1_2.F cr_eomccsd_t_n2_4_1_3_1.F cr_eomccsd_t_n2_4_1_3.F cr_eomccsd_t_n2_4_1_4.F cr_eomccsd_t_n2_4_1.F cr_eomccsd_t_n2_4_2_2_2.F cr_eomccsd_t_n2_4_2_2.F cr_eomccsd_t_n2_4_2_3.F cr_eomccsd_t_n2_4_2_4.F cr_eomccsd_t_n2_4_2.F cr_eomccsd_t_n2_4.F cr_eomccsd_t_n2_5_2_2_2.F cr_eomccsd_t_n2_5_2_2.F cr_eomccsd_t_n2_5_2_3.F cr_eomccsd_t_n2_5_2.F cr_eomccsd_t_n2_5_3_2.F cr_eomccsd_t_n2_5_3.F cr_eomccsd_t_n2_5_4_2.F cr_eomccsd_t_n2_5_4.F cr_eomccsd_t_n2_5_5_2.F cr_eomccsd_t_n2_5_5.F cr_eomccsd_t_n2_5_6.F cr_eomccsd_t_n2_5.F cr_eomccsd_t_n2_6_2.F cr_eomccsd_t_n2_6_3_2.F cr_eomccsd_t_n2_6_3.F cr_eomccsd_t_n2_6_4.F cr_eomccsd_t_n2_6.F cr_s_m3.F nr0.F q3rexpt2.F t2t12.F creomccsd_t_n2_mem.F cr_eomccsd_t.F q3rexpt2_6dts.F creomccsd_t_n2_mem_6dts.F cr_eomccsd_t_6dts.F cr_ccsd_t_N_6dts.F cr_ccsd_t_E_6dts.F cr_eomccsd_t_6dts_d4d5_parallel.F -converting c1_c1.F to 64-bit integers for BLAS/LAPACK -converting c2_c2.F to 64-bit integers for BLAS/LAPACK -converting c2excit2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_1_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_3_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_5_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_5.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_6_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_6.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_7_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_7.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_8_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_8.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1_9.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_2_1_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_2_1_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_2_1_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_2_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_3_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_1.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_2_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_2_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_2_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_2_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_3_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_4_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_5_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_5.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5_6.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_5.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_6_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_6_3_2.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_6_3.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_6_4.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_n2_6.F to 64-bit integers for BLAS/LAPACK -converting cr_s_m3.F to 64-bit integers for BLAS/LAPACK -converting nr0.F to 64-bit integers for BLAS/LAPACK -converting q3rexpt2.F to 64-bit integers for BLAS/LAPACK -converting t2t12.F to 64-bit integers for BLAS/LAPACK -converting creomccsd_t_n2_mem.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t.F to 64-bit integers for BLAS/LAPACK -converting q3rexpt2_6dts.F to 64-bit integers for BLAS/LAPACK -converting creomccsd_t_n2_mem_6dts.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_6dts.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_N_6dts.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_E_6dts.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_6dts_d4d5_parallel.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr-eomccsd_t' -Making 32_to_64 in lrh -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lrh' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lrh' -Making 32_to_64 in emb -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/emb' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 c2vt1_s.F c1v.F -converting c2vt1_s.F to 64-bit integers for BLAS/LAPACK -converting c1v.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/emb' -Making 32_to_64 in ccd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccd_e.F ccd_t2.F -converting ccd_e.F to 64-bit integers for BLAS/LAPACK -converting ccd_t2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccd' -Making 32_to_64 in lccd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 lccd_e.F lccd_t2.F -converting lccd_e.F to 64-bit integers for BLAS/LAPACK -converting lccd_t2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccd' -Making 32_to_64 in lccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 lccsd_e.F lccsd_t1.F lccsd_t2.F -converting lccsd_e.F to 64-bit integers for BLAS/LAPACK -converting lccsd_t1.F to 64-bit integers for BLAS/LAPACK -converting lccsd_t2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/lccsd' -Making 32_to_64 in qcisd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/qcisd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 qcisd_e.F qcisd_t1.F qcisd_t2.F -converting qcisd_e.F to 64-bit integers for BLAS/LAPACK -converting qcisd_t1.F to 64-bit integers for BLAS/LAPACK -converting qcisd_t2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/qcisd' -Making 32_to_64 in cc3 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cc3' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cc3_t3.F ccsdt1b_t3.F ccsdt2_t3.F ccsdt3_t3.F eomccsdt1_x3.F eomcc3_x3.F eomccsdt3_x3.F cc3_lambda3.F -converting cc3_t3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt1b_t3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt2_t3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt3_t3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt1_x3.F to 64-bit integers for BLAS/LAPACK -converting eomcc3_x3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt3_x3.F to 64-bit integers for BLAS/LAPACK -converting cc3_lambda3.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cc3' -Making 32_to_64 in mbpt1 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt1' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 mbpt1_t1.F mbpt1_t2.F -converting mbpt1_t1.F to 64-bit integers for BLAS/LAPACK -converting mbpt1_t2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt1' -Making 32_to_64 in mbpt2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt2' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 mbpt2_e.F mbpt2_t1.F mbpt2_t2_b.F mbpt2_t2.F mbpt2_t3.F mbpt2_t1_sd.F mbpt2_t2_sd.F mbpt2_t4.F -converting mbpt2_e.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t1.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t2_b.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t2.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t3.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t1_sd.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t2_sd.F to 64-bit integers for BLAS/LAPACK -converting mbpt2_t4.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt2' -Making 32_to_64 in mbpt3 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt3' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 mbpt3_e.F mbpt3_t1.F mbpt3_t2.F mbpt3_t1_sd.F mbpt3_t2_sd.F -converting mbpt3_e.F to 64-bit integers for BLAS/LAPACK -converting mbpt3_t1.F to 64-bit integers for BLAS/LAPACK -converting mbpt3_t2.F to 64-bit integers for BLAS/LAPACK -converting mbpt3_t1_sd.F to 64-bit integers for BLAS/LAPACK -converting mbpt3_t2_sd.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt3' -Making 32_to_64 in mbpt4 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt4' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 mbpt4_e.F -converting mbpt4_e.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mbpt4' -Making 32_to_64 in cis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cis' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cis_x1.F cis_xdiagon.F -converting cis_x1.F to 64-bit integers for BLAS/LAPACK -converting cis_xdiagon.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cis' -Making 32_to_64 in cisd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cisd_c1.F cisd_c2.F cisd_e.F -converting cisd_c1.F to 64-bit integers for BLAS/LAPACK -converting cisd_c2.F to 64-bit integers for BLAS/LAPACK -converting cisd_e.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisd' -Making 32_to_64 in cisdt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdt' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cisdt_c1.F cisdt_c2.F cisdt_c3.F cisdt_e.F -converting cisdt_c1.F to 64-bit integers for BLAS/LAPACK -converting cisdt_c2.F to 64-bit integers for BLAS/LAPACK -converting cisdt_c3.F to 64-bit integers for BLAS/LAPACK -converting cisdt_e.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdt' -Making 32_to_64 in cisdtq -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdtq' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cisdtq_c1.F cisdtq_c2.F cisdtq_c3.F cisdtq_c4.F cisdtq_e.F -converting cisdtq_c1.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_c2.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_c3.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_c4.F to 64-bit integers for BLAS/LAPACK -converting cisdtq_e.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cisdtq' -Making 32_to_64 in ccsd_act -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_act' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccsd_ea.F ccsd_t1a.F ccsd_t2a.F diag1_act2.F diag2_act2.F -converting ccsd_ea.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t1a.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t2a.F to 64-bit integers for BLAS/LAPACK -converting diag1_act2.F to 64-bit integers for BLAS/LAPACK -converting diag2_act2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_act' -Making 32_to_64 in eomccsd_act -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd_act' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 eomccsd_x1a.F eomccsd_x2a.F q2na_hc1.F -converting eomccsd_x1a.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_x2a.F to 64-bit integers for BLAS/LAPACK -converting q2na_hc1.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsd_act' -Making 32_to_64 in cr_eomccsd_t_act -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr_eomccsd_t_act' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cr_ccsd_t_E_act.F q3rexpt2_act.F cr_ccsd_t_N_act.F creomccsd_t_n2_act_mem.F cr_eomt_simac.F ccsd_t_d_act.F cr_eomccsd_t_act.F cr_eomccsd_tasim.F -converting cr_ccsd_t_E_act.F to 64-bit integers for BLAS/LAPACK -converting q3rexpt2_act.F to 64-bit integers for BLAS/LAPACK -converting cr_ccsd_t_N_act.F to 64-bit integers for BLAS/LAPACK -converting creomccsd_t_n2_act_mem.F to 64-bit integers for BLAS/LAPACK -converting cr_eomt_simac.F to 64-bit integers for BLAS/LAPACK -converting ccsd_t_d_act.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_t_act.F to 64-bit integers for BLAS/LAPACK -converting cr_eomccsd_tasim.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/cr_eomccsd_t_act' -Making 32_to_64 in sort -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/sort' -32_to_64 : no conversion necessary -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/sort' -Making 32_to_64 in ducc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ducc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 rot_vir.F map_hcore.F -converting rot_vir.F to 64-bit integers for BLAS/LAPACK -converting map_hcore.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ducc' -Making 32_to_64 in ucc4 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ucc4' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ucc4_e_new.F ucc4_t1_new.F ucc4_t2.F ucc4_t2_t2_v_t.F ucc4_t3.F -converting ucc4_e_new.F to 64-bit integers for BLAS/LAPACK -converting ucc4_t1_new.F to 64-bit integers for BLAS/LAPACK -converting ucc4_t2.F to 64-bit integers for BLAS/LAPACK -converting ucc4_t2_t2_v_t.F to 64-bit integers for BLAS/LAPACK -converting ucc4_t3.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ucc4' -Making 32_to_64 in eaccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eaccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 eaccsd_x1.F eaccsd_x2.F tce_print_eax1.F tce_print_eax2.F tce_eax1_offset.F tce_eax2_offset.F tce_eom_eaxguess.F tce_jacobi_eax1.F tce_jacobi_eax2.F -converting eaccsd_x1.F to 64-bit integers for BLAS/LAPACK -converting eaccsd_x2.F to 64-bit integers for BLAS/LAPACK -converting tce_print_eax1.F to 64-bit integers for BLAS/LAPACK -converting tce_print_eax2.F to 64-bit integers for BLAS/LAPACK -converting tce_eax1_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_eax2_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_eom_eaxguess.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_eax1.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_eax2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eaccsd' -Making 32_to_64 in ipccsd -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ipccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ipccsd_x1.F ipccsd_x2.F tce_print_ipx1.F tce_print_ipx2.F tce_ipx1_offset.F tce_ipx2_offset.F tce_eom_ipxguess.F tce_jacobi_ipx1.F tce_jacobi_ipx2.F -converting ipccsd_x1.F to 64-bit integers for BLAS/LAPACK -converting ipccsd_x2.F to 64-bit integers for BLAS/LAPACK -converting tce_print_ipx1.F to 64-bit integers for BLAS/LAPACK -converting tce_print_ipx2.F to 64-bit integers for BLAS/LAPACK -converting tce_ipx1_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_ipx2_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_eom_ipxguess.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_ipx1.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_ipx2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ipccsd' -Making 32_to_64 in ccsdt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccsdt_e.F ccsdt_t1a.F ccsdt_t1.F ccsdt_t2a.F ccsdt_t2.F ccsdt_t3_1_2_2_2.F ccsdt_t3_1_2_2.F ccsdt_t3_1_2_3.F ccsdt_t3_1_2.F ccsdt_t3_1_3_2.F ccsdt_t3_1_3.F ccsdt_t3_1_4_2.F ccsdt_t3_1_4.F ccsdt_t3_1_5_2.F ccsdt_t3_1_5.F ccsdt_t3_1_6.F ccsdt_t3_1_7.F ccsdt_t3_1.F ccsdt_t3_2_2.F ccsdt_t3_2_3_2.F ccsdt_t3_2_3.F ccsdt_t3_2_4.F ccsdt_t3_2_5.F ccsdt_t3_2.F ccsdt_t3_3_2_2.F ccsdt_t3_3_2.F ccsdt_t3_3_3.F ccsdt_t3_3_4.F ccsdt_t3_3.F ccsdt_t3_4_2.F ccsdt_t3_4_3.F ccsdt_t3_4.F ccsdt_t3_5_2_2.F ccsdt_t3_5_2.F ccsdt_t3_5_3.F ccsdt_t3_5.F ccsdt_t3_6_2.F ccsdt_t3_6_3.F ccsdt_t3_6.F ccsdt_t3_7.F ccsdt_t3_8_1_2_2.F ccsdt_t3_8_1_2.F ccsdt_t3_8_1_3.F ccsdt_t3_8_1_4.F ccsdt_t3_8_1.F ccsdt_t3_8_2_2.F ccsdt_t3_8_2.F ccsdt_t3_8_3_2.F ccsdt_t3_8_3.F ccsdt_t3_8_4.F ccsdt_t3_8_5_1.F ccsdt_t3_8_5.F ccsdt_t3_8.F ccsdt_t3_9_1.F ccsdt_t3_9.F ccsdt_t3a_1_2_2_2.F ccsdt_t3a_1_2_2.F ccsdt_t3a_1_2_3.F ccsdt_t3a_1_2.F ccsdt_t3a_1_3_2.F ccsdt_t3a_1_3.F ccsdt_t3a_1_4_2.F ccsdt_t3a_1_4.F ccsdt_t3a_1_5_2.F ccsdt_t3a_1_5.F ccsdt_t3a_1_6.F ccsdt_t3a_1_7.F ccsdt_t3a_1.F ccsdt_t3a_2_2.F ccsdt_t3a_2_3_2.F ccsdt_t3a_2_3.F ccsdt_t3a_2_4.F ccsdt_t3a_2_5.F ccsdt_t3a_2.F ccsdt_t3a_3_2_2.F ccsdt_t3a_3_2.F ccsdt_t3a_3_3.F ccsdt_t3a_3_4.F ccsdt_t3a_3.F ccsdt_t3a_4_2.F ccsdt_t3a_4_3.F ccsdt_t3a_4.F ccsdt_t3a_5_2_2.F ccsdt_t3a_5_2.F ccsdt_t3a_5_3.F ccsdt_t3a_5.F ccsdt_t3a_6_2.F ccsdt_t3a_6_3.F ccsdt_t3a_6.F ccsdt_t3a_7.F ccsdt_t3a_8_1_2_2.F ccsdt_t3a_8_1_2.F ccsdt_t3a_8_1_3.F ccsdt_t3a_8_1_4.F ccsdt_t3a_8_1.F ccsdt_t3a_8_2_2.F ccsdt_t3a_8_2.F ccsdt_t3a_8_3_2.F ccsdt_t3a_8_3.F ccsdt_t3a_8_4.F ccsdt_t3a_8_5_1.F ccsdt_t3a_8_5.F ccsdt_t3a_8.F ccsdt_t3a_9_1.F ccsdt_t3a_9.F -converting ccsdt_e.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t1a.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t2a.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_3_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_3_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_4_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_5_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_5_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_6_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_9_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3_9.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_3_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_3_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_4_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_5_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_5_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_6_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_9_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_t3a_9.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt' -Making 32_to_64 in ccsdt_lambda -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt_lambda' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccsdt_density1.F ccsdt_lambda1_10_1.F ccsdt_lambda1_10_2.F ccsdt_lambda1_10_3.F ccsdt_lambda1_10.F ccsdt_lambda1_11_1.F ccsdt_lambda1_11_2.F ccsdt_lambda1_11_3.F ccsdt_lambda1_11.F ccsdt_lambda1_12_1.F ccsdt_lambda1_12_2.F ccsdt_lambda1_12_3.F ccsdt_lambda1_12.F ccsdt_lambda1_13_1.F ccsdt_lambda1_13_2.F ccsdt_lambda1_13.F ccsdt_lambda1_14_1.F ccsdt_lambda1_14_2.F ccsdt_lambda1_14_3_1.F ccsdt_lambda1_14_3_2.F ccsdt_lambda1_14_3_3_1.F ccsdt_lambda1_14_3_3_2.F ccsdt_lambda1_14_3_3.F ccsdt_lambda1_14_3.F ccsdt_lambda1_14_4_1.F ccsdt_lambda1_14_4.F ccsdt_lambda1_14_5_1.F ccsdt_lambda1_14_5_2.F ccsdt_lambda1_14_5.F ccsdt_lambda1_14_6_1.F ccsdt_lambda1_14_6.F ccsdt_lambda1_14_7_1.F ccsdt_lambda1_14_7.F ccsdt_lambda1_14_8_1.F ccsdt_lambda1_14_8.F ccsdt_lambda1_14_9_1_1.F ccsdt_lambda1_14_9_1.F ccsdt_lambda1_14_9.F ccsdt_lambda1_14.F ccsdt_lambda1_15_1.F ccsdt_lambda1_15_2.F ccsdt_lambda1_15_3_1.F ccsdt_lambda1_15_3.F ccsdt_lambda1_15_4_1.F ccsdt_lambda1_15_4.F ccsdt_lambda1_15.F ccsdt_lambda1_16_1.F ccsdt_lambda1_16_2.F ccsdt_lambda1_16_3_1.F ccsdt_lambda1_16_3_2.F ccsdt_lambda1_16_3.F ccsdt_lambda1_16_4_1.F ccsdt_lambda1_16_4.F ccsdt_lambda1_16.F ccsdt_lambda1_17_1.F ccsdt_lambda1_17.F ccsdt_lambda1_18_1_2.F ccsdt_lambda1_18_1_3.F ccsdt_lambda1_18_1_4.F ccsdt_lambda1_18_1.F ccsdt_lambda1_18_2_2.F ccsdt_lambda1_18_2.F ccsdt_lambda1_18_3_2.F ccsdt_lambda1_18_3.F ccsdt_lambda1_18_4.F ccsdt_lambda1_18_5_1.F ccsdt_lambda1_18_5.F ccsdt_lambda1_18_6_1_1.F ccsdt_lambda1_18_6_1.F ccsdt_lambda1_18_6.F ccsdt_lambda1_18.F ccsdt_lambda1_19_1.F ccsdt_lambda1_19.F ccsdt_lambda1_20_1_1.F ccsdt_lambda1_20_1.F ccsdt_lambda1_20.F ccsdt_lambda1_21_1_1.F ccsdt_lambda1_21_1.F ccsdt_lambda1_21_2_1_1.F ccsdt_lambda1_21_2_1.F ccsdt_lambda1_21_2.F ccsdt_lambda1_21.F ccsdt_lambda1_2_2_2.F ccsdt_lambda1_2_2.F ccsdt_lambda1_2_3.F ccsdt_lambda1_2_4.F ccsdt_lambda1_2.F ccsdt_lambda1_3_2.F ccsdt_lambda1_3_3_1.F ccsdt_lambda1_3_3.F ccsdt_lambda1_3.F ccsdt_lambda1_4.F ccsdt_lambda1_5_2_2_2.F ccsdt_lambda1_5_2_2.F ccsdt_lambda1_5_2_3.F ccsdt_lambda1_5_2_4.F ccsdt_lambda1_5_2.F ccsdt_lambda1_5_3_2.F ccsdt_lambda1_5_3.F ccsdt_lambda1_5_4.F ccsdt_lambda1_5_5_2.F ccsdt_lambda1_5_5.F ccsdt_lambda1_5_6_2.F ccsdt_lambda1_5_6.F ccsdt_lambda1_5_7.F ccsdt_lambda1_5_8.F ccsdt_lambda1_5.F ccsdt_lambda1_6_2_2_2.F ccsdt_lambda1_6_2_2.F ccsdt_lambda1_6_2_3.F ccsdt_lambda1_6_2.F ccsdt_lambda1_6_3_2.F ccsdt_lambda1_6_3.F ccsdt_lambda1_6_4_2.F ccsdt_lambda1_6_4.F ccsdt_lambda1_6_5_2.F ccsdt_lambda1_6_5.F ccsdt_lambda1_6_6.F ccsdt_lambda1_6_7.F ccsdt_lambda1_6.F ccsdt_lambda1_7_2.F ccsdt_lambda1_7.F ccsdt_lambda1_8_10_2.F ccsdt_lambda1_8_10.F ccsdt_lambda1_8_11.F ccsdt_lambda1_8_12_1.F ccsdt_lambda1_8_12_2.F ccsdt_lambda1_8_12_3.F ccsdt_lambda1_8_12.F ccsdt_lambda1_8_13_1.F ccsdt_lambda1_8_13_2.F ccsdt_lambda1_8_13_3.F ccsdt_lambda1_8_13.F ccsdt_lambda1_8_14_1.F ccsdt_lambda1_8_14_2.F ccsdt_lambda1_8_14.F ccsdt_lambda1_8_2_2_2_2.F ccsdt_lambda1_8_2_2_2.F ccsdt_lambda1_8_2_2_3.F ccsdt_lambda1_8_2_2.F ccsdt_lambda1_8_2_3_2.F ccsdt_lambda1_8_2_3.F ccsdt_lambda1_8_2_4.F ccsdt_lambda1_8_2_5_1.F ccsdt_lambda1_8_2_5.F ccsdt_lambda1_8_2.F ccsdt_lambda1_8_3_2.F ccsdt_lambda1_8_3.F ccsdt_lambda1_8_4_2_1.F ccsdt_lambda1_8_4_2.F ccsdt_lambda1_8_4.F ccsdt_lambda1_8_5_2_1.F ccsdt_lambda1_8_5_2.F ccsdt_lambda1_8_5.F ccsdt_lambda1_8_6_2_2.F ccsdt_lambda1_8_6_2.F ccsdt_lambda1_8_6_3.F ccsdt_lambda1_8_6.F ccsdt_lambda1_8_7_2.F ccsdt_lambda1_8_7_3.F ccsdt_lambda1_8_7.F ccsdt_lambda1_8_8.F ccsdt_lambda1_8_9_2.F ccsdt_lambda1_8_9.F ccsdt_lambda1_8.F ccsdt_lambda1_9_2.F ccsdt_lambda1_9_3.F ccsdt_lambda1_9_4_1.F ccsdt_lambda1_9_4_2.F ccsdt_lambda1_9_4_3.F ccsdt_lambda1_9_4.F ccsdt_lambda1_9_5_1.F ccsdt_lambda1_9_5_2.F ccsdt_lambda1_9_5.F ccsdt_lambda1_9_6_1.F ccsdt_lambda1_9_6.F ccsdt_lambda1_9.F ccsdt_lambda2_10_2_2_2.F ccsdt_lambda2_10_2_2.F ccsdt_lambda2_10_2_3.F ccsdt_lambda2_10_2_4.F ccsdt_lambda2_10_2.F ccsdt_lambda2_10_3_2.F ccsdt_lambda2_10_3_3.F ccsdt_lambda2_10_3.F ccsdt_lambda2_10_4.F ccsdt_lambda2_10_5_2.F ccsdt_lambda2_10_5.F ccsdt_lambda2_10_6.F ccsdt_lambda2_10_7.F ccsdt_lambda2_10_8.F ccsdt_lambda2_10.F ccsdt_lambda2_11_2_2_2.F ccsdt_lambda2_11_2_2.F ccsdt_lambda2_11_2_3.F ccsdt_lambda2_11_2.F ccsdt_lambda2_11_3_2.F ccsdt_lambda2_11_3.F ccsdt_lambda2_11_4_2.F ccsdt_lambda2_11_4.F ccsdt_lambda2_11_5_2.F ccsdt_lambda2_11_5.F ccsdt_lambda2_11_6.F ccsdt_lambda2_11_7.F ccsdt_lambda2_11.F ccsdt_lambda2_12_2.F ccsdt_lambda2_12_3_2.F ccsdt_lambda2_12_3.F ccsdt_lambda2_12_4.F ccsdt_lambda2_12_5.F ccsdt_lambda2_12_6_1.F ccsdt_lambda2_12_6.F ccsdt_lambda2_12_7_1.F ccsdt_lambda2_12_7.F ccsdt_lambda2_12.F ccsdt_lambda2_13_1.F ccsdt_lambda2_13_2.F ccsdt_lambda2_13_3.F ccsdt_lambda2_13.F ccsdt_lambda2_14_1.F ccsdt_lambda2_14_2.F ccsdt_lambda2_14.F ccsdt_lambda2_15_1.F ccsdt_lambda2_15_2.F ccsdt_lambda2_15.F ccsdt_lambda2_16_1.F ccsdt_lambda2_16_2.F ccsdt_lambda2_16.F ccsdt_lambda2_17_1.F ccsdt_lambda2_17.F ccsdt_lambda2_18_1.F ccsdt_lambda2_18_2.F ccsdt_lambda2_18.F ccsdt_lambda2_19_1.F ccsdt_lambda2_19_2.F ccsdt_lambda2_19_3_1.F ccsdt_lambda2_19_3.F ccsdt_lambda2_19_4_1.F ccsdt_lambda2_19_4.F ccsdt_lambda2_19.F ccsdt_lambda2_20_1.F ccsdt_lambda2_20.F ccsdt_lambda2_21_1.F ccsdt_lambda2_21.F ccsdt_lambda2_22_1.F ccsdt_lambda2_2_2.F ccsdt_lambda2_22.F ccsdt_lambda2_23_1.F ccsdt_lambda2_23_2_1.F ccsdt_lambda2_23_2_2.F ccsdt_lambda2_23_2.F ccsdt_lambda2_23_3_1.F ccsdt_lambda2_23_3.F ccsdt_lambda2_23.F ccsdt_lambda2_24_1_1.F ccsdt_lambda2_24_1.F ccsdt_lambda2_24.F ccsdt_lambda2_25_1_1.F ccsdt_lambda2_25_1.F ccsdt_lambda2_25.F ccsdt_lambda2_26_1_1.F ccsdt_lambda2_26_1.F ccsdt_lambda2_26_2_1_1.F ccsdt_lambda2_26_2_1.F ccsdt_lambda2_26_2.F ccsdt_lambda2_26.F ccsdt_lambda2_2.F ccsdt_lambda2_3_2.F ccsdt_lambda2_3.F ccsdt_lambda2_4.F ccsdt_lambda2_5_2_2.F ccsdt_lambda2_5_2.F ccsdt_lambda2_5_3.F ccsdt_lambda2_5_4.F ccsdt_lambda2_5.F ccsdt_lambda2_6_2.F ccsdt_lambda2_6_3.F ccsdt_lambda2_6_4_1.F ccsdt_lambda2_6_4.F ccsdt_lambda2_6.F ccsdt_lambda2_7_2_2.F ccsdt_lambda2_7_2.F ccsdt_lambda2_7_3.F ccsdt_lambda2_7.F ccsdt_lambda2_8_2.F ccsdt_lambda2_8_3.F ccsdt_lambda2_8.F ccsdt_lambda2_9.F ccsdt_lambda3.F -converting ccsdt_density1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_10_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_10_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_10_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_10.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_11_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_11_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_11_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_11.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_12_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_12_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_12_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_12.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_13_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_13_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_13.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_6_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_7_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_8_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_9_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_9_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14_9.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_14.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_15.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_16.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_17_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_17.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_6_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_18.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_19_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_19.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_20_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_20_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_20.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21_2_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_21.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_7_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_10_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_10.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_11.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_12_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_12_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_12_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_12.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_13_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_13_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_13_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_13.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_14_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_14_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_14.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_5_2_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_6_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_6_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_7_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_7_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_9_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8_9.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_4_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_5_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_6_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda1_9.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_3_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_10.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_4_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_11.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_6_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_7_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_12.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_13_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_13_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_13_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_13.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_14_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_14_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_14.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_15_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_15_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_15.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_16_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_16_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_16.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_17_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_17.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_18_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_18_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_18.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_19.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_20_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_20.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_21_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_21.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_22_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_22.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_2_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_3_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_23.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_24_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_24_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_24.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_25_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_25_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_25.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26_2_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_26.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_3_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_5_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_5_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_5_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_5_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_5.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_6_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_6_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_6_4_1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_6_4.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_6.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_7_2_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_7_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_7_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_7.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_8_2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_8_3.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_8.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda2_9.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_lambda3.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsdt_lambda' -Making 32_to_64 in eomccsdt -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsdt' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 eomccsdt_denominator.F eomccsdt_density1_1_1.F eomccsdt_density1_1_2.F eomccsdt_density1_1_3.F eomccsdt_density1_1.F eomccsdt_density1_2_1.F eomccsdt_density1_2_2_1.F eomccsdt_density1_2_2.F eomccsdt_density1_2.F eomccsdt_density1_3_1.F eomccsdt_density1_3_2.F eomccsdt_density1_3_3.F eomccsdt_density1_3_4_1.F eomccsdt_density1_3_4_2.F eomccsdt_density1_3_4_3.F eomccsdt_density1_3_4.F eomccsdt_density1_3_5_1.F eomccsdt_density1_3_5_2.F eomccsdt_density1_3_5.F eomccsdt_density1_3_6_1.F eomccsdt_density1_3_6.F eomccsdt_density1_3.F eomccsdt_density1_4_1.F eomccsdt_density1_4_2_1.F eomccsdt_density1_4_2.F eomccsdt_density1_4.F eomccsdt_density1_5_10_1.F eomccsdt_density1_5_10_2_1.F eomccsdt_density1_5_10_2_2.F eomccsdt_density1_5_10_2.F eomccsdt_density1_5_10_3_1.F eomccsdt_density1_5_10_3.F eomccsdt_density1_5_10.F eomccsdt_density1_5_11_1.F eomccsdt_density1_5_11.F eomccsdt_density1_5_12_1.F eomccsdt_density1_5_12.F eomccsdt_density1_5_13_1_1.F eomccsdt_density1_5_13_1.F eomccsdt_density1_5_13.F eomccsdt_density1_5_1.F eomccsdt_density1_5_2.F eomccsdt_density1_5_3_1.F eomccsdt_density1_5_3_2.F eomccsdt_density1_5_3_3.F eomccsdt_density1_5_3_4_1.F eomccsdt_density1_5_3_4_2.F eomccsdt_density1_5_3_4_3.F eomccsdt_density1_5_3_4.F eomccsdt_density1_5_3_5_1.F eomccsdt_density1_5_3_5_2.F eomccsdt_density1_5_3_5.F eomccsdt_density1_5_3_6_1.F eomccsdt_density1_5_3_6.F eomccsdt_density1_5_3.F eomccsdt_density1_5_4_1.F eomccsdt_density1_5_4_2.F eomccsdt_density1_5_4_3.F eomccsdt_density1_5_4.F eomccsdt_density1_5_5_1.F eomccsdt_density1_5_5_2.F eomccsdt_density1_5_5_3.F eomccsdt_density1_5_5.F eomccsdt_density1_5_6_1.F eomccsdt_density1_5_6_2.F eomccsdt_density1_5_6.F eomccsdt_density1_5_7_1.F eomccsdt_density1_5_7.F eomccsdt_density1_5_8_1.F eomccsdt_density1_5_8_2.F eomccsdt_density1_5_8_3.F eomccsdt_density1_5_8.F eomccsdt_density1_5_9_1.F eomccsdt_density1_5_9_2.F eomccsdt_density1_5_9.F eomccsdt_density1_5.F eomccsdt_density1_6_1.F eomccsdt_density1_6_2.F eomccsdt_density1_6_3_1.F eomccsdt_density1_6_3_2.F eomccsdt_density1_6_3.F eomccsdt_density1_6_4_1.F eomccsdt_density1_6_4_2.F eomccsdt_density1_6_4.F eomccsdt_density1_6_5_1.F eomccsdt_density1_6_5.F eomccsdt_density1_6.F eomccsdt_x1a.F eomccsdt_x1.F eomccsdt_x2a_all12.F eomccsdt_x2a_all15.F eomccsdt_x2a_all18.F eomccsdt_x2a_all3.F eomccsdt_x2a_all6.F eomccsdt_x2a_all9.F eomccsdt_x2_all12.F eomccsdt_x2_all15.F eomccsdt_x2_all18.F eomccsdt_x2_all3.F eomccsdt_x2_all6.F eomccsdt_x2_all9.F eomccsdt_x3a_all12.F eomccsdt_x3a_all15.F eomccsdt_x3a_all17.F eomccsdt_x3a_all3.F eomccsdt_x3a_all6.F eomccsdt_x3a_all9.F eomccsdt_x3_all12.F eomccsdt_x3_all15.F eomccsdt_x3_all17.F eomccsdt_x3_all3.F eomccsdt_x3_all6.F eomccsdt_x3_all9.F eomccsdt_y1_all12.F eomccsdt_y1_all15.F eomccsdt_y1_all18.F eomccsdt_y1_all20.F eomccsdt_y1_all3.F eomccsdt_y1_all6.F eomccsdt_y1_all9.F eomccsdt_y2_all12.F eomccsdt_y2_all15.F eomccsdt_y2_all18.F eomccsdt_y2_all21.F eomccsdt_y2_all24.F eomccsdt_y2_all25.F eomccsdt_y2_all3.F eomccsdt_y2_all6.F eomccsdt_y2_all9.F eomccsdt_y3.F -converting eomccsdt_denominator.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_1_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_1_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_1_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_2_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_2_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_4_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_4_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_4.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_5_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_5.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_6_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3_6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_4_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_4_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_4.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_2_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_2_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_3_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_10.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_11_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_11.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_12_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_13_1_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_13_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_13.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_4_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_4_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_4.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_5_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_5.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_6_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3_6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_4_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_4_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_4_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_4.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_5_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_5_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_5_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_5.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_6_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_6_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_7_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_7.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_8_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_8_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_8_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_8.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_9_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_9_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5_9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_5.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_3_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_3_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_4_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_4_2.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_4.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_5_1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6_5.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_density1_6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x1a.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x1.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all18.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2a_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all18.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x2_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all17.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3a_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all17.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_x3_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all18.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all20.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y1_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all12.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all15.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all18.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all21.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all24.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all25.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all3.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all6.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y2_all9.F to 64-bit integers for BLAS/LAPACK -converting eomccsdt_y3.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/eomccsdt' -Making 32_to_64 in ccsd_alpha -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_alpha' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 alpha_1_1_1.F alpha_1_1_2.F alpha_1_1_3_1.F alpha_1_1_3_2.F alpha_1_1_3.F alpha_1_1_4_1.F alpha_1_1_4_2.F alpha_1_1_4.F alpha_1_1_5_1.F alpha_1_1_5.F alpha_1_1_6_1.F alpha_1_1_6.F alpha_1_1.F alpha_1_2_1.F alpha_1_2_2.F alpha_1_2.F alpha_1_3_1.F alpha_1_3.F alpha_1_4_1.F alpha_1_4.F alpha_1.F alpha_2_1_1.F alpha_2_1.F alpha_2_2_1_1.F alpha_2_2_1_2.F alpha_2_2_1.F alpha_2_2_2_1.F alpha_2_2_2_2.F alpha_2_2_2.F alpha_2_2_3_1.F alpha_2_2_3.F alpha_2_2_4_1.F alpha_2_2_4.F alpha_2_2.F alpha_2_3_1_1.F alpha_2_3_1_2.F alpha_2_3_1_3_1.F alpha_2_3_1_3.F alpha_2_3_1_4_1.F alpha_2_3_1_4.F alpha_2_3_1.F alpha_2_3_2_1.F alpha_2_3_2_2.F alpha_2_3_2_3_1.F alpha_2_3_2_3.F alpha_2_3_2_4_1.F alpha_2_3_2_4.F alpha_2_3_2.F alpha_2_3_3_1.F alpha_2_3_3.F alpha_2_3_4_1.F alpha_2_3_4.F alpha_2_3_5_1.F alpha_2_3_5.F alpha_2_3_6_1.F alpha_2_3_6.F alpha_2_3_7_1.F alpha_2_3_7.F alpha_2_3_8_1.F alpha_2_3_8.F alpha_2_3_9_1_1.F alpha_2_3_9_1.F alpha_2_3_9_2_1.F alpha_2_3_9_2.F alpha_2_3_9.F alpha_2_3.F alpha_2_4_1_1.F alpha_2_4_1.F alpha_2_4.F alpha_2_5_10_1_1.F alpha_2_5_10_1.F alpha_2_5_10_2_1.F alpha_2_5_10_2.F alpha_2_5_10_3_1.F alpha_2_5_10_3.F alpha_2_5_10_4_1.F alpha_2_5_10_4.F alpha_2_5_10_5_1.F alpha_2_5_10_5.F alpha_2_5_10_6_1.F alpha_2_5_10_6.F alpha_2_5_10_7_1.F alpha_2_5_10_7.F alpha_2_5_10_8_1_1.F alpha_2_5_10_8_1.F alpha_2_5_10_8.F alpha_2_5_10.F alpha_2_5_11_1_1.F alpha_2_5_11_1.F alpha_2_5_1_1.F alpha_2_5_11.F alpha_2_5_12_1_1.F alpha_2_5_12_1.F alpha_2_5_1_2.F alpha_2_5_12.F alpha_2_5_13_1_1.F alpha_2_5_1_3_1.F alpha_2_5_13_1.F alpha_2_5_13_2_1.F alpha_2_5_13_2.F alpha_2_5_1_3.F alpha_2_5_13.F alpha_2_5_14_1_1.F alpha_2_5_14_1.F alpha_2_5_14_2_1.F alpha_2_5_14_2.F alpha_2_5_14.F alpha_2_5_1.F alpha_2_5_2_1.F alpha_2_5_2.F alpha_2_5_3_1.F alpha_2_5_3_2.F alpha_2_5_3.F alpha_2_5_4_1.F alpha_2_5_4_2_1.F alpha_2_5_4_2.F alpha_2_5_4.F alpha_2_5_5_1.F alpha_2_5_5_2.F alpha_2_5_5.F alpha_2_5_6_1.F alpha_2_5_6.F alpha_2_5_7_1.F alpha_2_5_7.F alpha_2_5_8_1.F alpha_2_5_8.F alpha_2_5_9_1.F alpha_2_5_9.F alpha_2_5.F alpha_2_6_1_1.F alpha_2_6_1.F alpha_2_6.F alpha_2_7_1_1.F alpha_2_7_1_2_1.F alpha_2_7_1_2.F alpha_2_7_1.F alpha_2_7_2_1.F alpha_2_7_2.F alpha_2_7_3_1.F alpha_2_7_3.F alpha_2_7_4_1.F alpha_2_7_4_2_1.F alpha_2_7_4_2.F alpha_2_7_4.F alpha_2_7_5_1.F alpha_2_7_5.F alpha_2_7_6_1.F alpha_2_7_6.F alpha_2_7_7_1_1.F alpha_2_7_7_1.F alpha_2_7_7.F alpha_2_7.F alpha_2_8_1_1.F alpha_2_8_1.F alpha_2_8_2_1.F alpha_2_8_2.F alpha_2_8_3_1.F alpha_2_8_3.F alpha_2_8_4_1_1.F alpha_2_8_4_1_2_1.F alpha_2_8_4_1_2.F alpha_2_8_4_1.F alpha_2_8_4_2_1.F alpha_2_8_4_2.F alpha_2_8_4_3_1.F alpha_2_8_4_3_2_1.F alpha_2_8_4_3_2.F alpha_2_8_4_3.F alpha_2_8_4_4_1.F alpha_2_8_4_4.F alpha_2_8_4_5_1_1.F alpha_2_8_4_5_1.F alpha_2_8_4_5.F alpha_2_8_4.F alpha_2_8_5_1_1.F alpha_2_8_5_1.F alpha_2_8_5_2_1.F alpha_2_8_5_2.F alpha_2_8_5.F alpha_2_8_6_1_1.F alpha_2_8_6_1.F alpha_2_8_6_2_1.F alpha_2_8_6_2.F alpha_2_8_6_3_1.F alpha_2_8_6_3.F alpha_2_8_6_4_1.F alpha_2_8_6_4.F alpha_2_8_6.F alpha_2_8_7_1_1.F alpha_2_8_7_1.F alpha_2_8_7.F alpha_2_8_8_1_1.F alpha_2_8_8_1.F alpha_2_8_8.F alpha_2_8.F alpha_2.F dip_r_1_1.F dip_r_1_2.F dip_r_1.F dip_r_2.F dip_r.F -converting alpha_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_4_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_1_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_8_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_8.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_9_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_9_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_9_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_9_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3_9.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_8_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10_8.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_10.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_11_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_11_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_11.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_12_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_12_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_12.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_13_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_13_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_13_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_13_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_1_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_13.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_14_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_14_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_14_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_14_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_14.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_3_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_4_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_5_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_8_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_8.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_9_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5_9.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_4_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_3_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_5_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_5_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_5_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_5.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_2_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_3_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_3.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_4_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6_4.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_6.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_7_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_7.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_8_1.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8_8.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_8.F to 64-bit integers for BLAS/LAPACK -converting alpha_2.F to 64-bit integers for BLAS/LAPACK -converting dip_r_1_1.F to 64-bit integers for BLAS/LAPACK -converting dip_r_1_2.F to 64-bit integers for BLAS/LAPACK -converting dip_r_1.F to 64-bit integers for BLAS/LAPACK -converting dip_r_2.F to 64-bit integers for BLAS/LAPACK -converting dip_r.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_alpha' -Making 32_to_64 in ccsd_beta -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_beta' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 beta_1_all.F beta_2_all.F beta_3_all.F beta_4_all.F beta_1_3_3_1_1.F beta_1_4_1_2_1.F beta_1_3_1_4_1.F beta_3_7_5_1_1.F beta_3_1_3_1.F beta_3_2_1_2.F beta_1_4_2_2.F beta_1_3_4_1.F beta_1_4_1_4.F beta_1_3_1_7.F beta_3_7_2_1.F beta_3_2_9_2.F beta_3_3_1.F beta_4_1_2.F beta_3_2_3.F beta_3_4_11_1.F beta_3_4_10_3.F beta_1_4_5.F beta_1_3_7.F beta_1_4_1_1_2_1.F beta_4_3.F beta_3_5.F beta_1_4_2_1_1.F beta_1_4_6_3_1.F beta_3_7_4_3_1.F beta_3_2_2_1.F beta_1_4_3_1.F beta_3_2_1_3.F beta_3_4_10_1_1.F beta_1_4_1_5.F beta_1_3_1_8.F beta_3_6_4_1.F beta_3_4_7_1.F beta_4_2_1.F beta_3_2_4.F beta_1_4_6.F beta_3_4_10_4.F beta_1_3_8.F beta_4_4.F beta_3_6.F beta_3_7_4_5_1_1.F beta_1_1_1_1_1.F beta_1_4_1_3_1.F beta_1_3_1_5_1.F beta_3_6_1_2_1.F beta_3_6_7_1_1.F beta_3_7_5_2_1.F beta_3_7_4_3_2.F beta_3_3_1_1.F beta_3_2_2_2.F beta_3_1_4_1.F beta_3_2_1_4.F beta_1_3_5_1.F beta_1_4_3_2.F beta_3_7_3_1.F beta_3_6_4_2.F beta_3_4_1.F beta_3_4_12_1.F beta_3_2_5.F beta_3_4_10_5.F beta_1_4_6_1_1_1.F beta_3_7.F beta_1_3_4_1_1.F beta_1_4_2_2_1.F beta_1_4_1_3_2.F beta_3_4_4_2_1.F beta_3_7_6_1_1.F beta_3_7_4_4_1.F beta_3_2_3_1.F beta_3_4_10_2_1.F beta_3_2_2_3.F beta_1_4_4_1.F beta_1_4_3_3.F beta_3_6_5_1.F beta_3_4_8_1.F beta_4_3_1.F beta_3_4_2.F beta_3_2_6.F beta_3_4_10_6.F beta_1_1_1_2_1.F beta_1_4_3_1_1.F beta_3_2_1_3_1.F beta_1_4_1_4_1.F beta_1_3_1_6_1.F beta_1_1_1_1.F beta_3_4_11_1_1.F beta_1_3_6_1.F beta_3_2_2_4.F beta_1_4_3_4.F beta_3_7_4_1.F beta_4_3_2.F beta_3_5_1.F beta_3_4_3.F beta_3_4_13_1.F beta_3_2_7.F beta_3_4_10_7.F beta_1_1_2_1_1.F beta_3_7_6_2_1.F beta_3_7_4_5_1.F beta_1_1_1_2.F beta_3_4_1_1.F beta_3_2_4_1.F beta_1_4_5_1.F beta_3_4_10_3_1.F beta_1_3_6_2.F beta_3_7_4_2.F beta_3_6_6_1.F beta_3_4_9_1.F beta_4_4_1.F beta_4_3_3.F beta_3_4_4.F beta_3_4_13_2.F beta_3_2_8.F beta_3_4_10_8.F beta_1_4_6_2_1_1.F beta_1_3_8_1_1_1.F beta_1_2_1_1_1.F beta_1_4_3_2_1.F beta_1_3_5_1_1.F beta_3_2_1_4_1.F beta_1_4_1_5_1.F beta_1_3_1_7_1.F beta_3_7_7_1_1.F beta_1_1_2_1.F beta_3_4_1_2.F beta_1_3_7_1.F beta_3_7_5_1.F beta_3_7_4_3.F beta_1_1_1.F beta_3_6_1.F beta_4_3_4.F beta_3_4_14_1.F beta_3_4_5.F beta_3_2_9.F beta_1_4_1_3_2_1.F beta_1_1_2_2_1.F beta_1_4_4_1_1.F beta_3_2_2_3_1.F beta_3_7_6_3_1.F beta_1_2_1_1.F beta_1_1_2_2.F beta_3_4_2_1.F beta_3_2_5_1.F beta_3_4_12_1_1.F beta_3_4_1_3.F beta_1_4_6_1.F beta_3_4_10_4_1.F beta_1_3_7_2.F beta_3_7_5_2.F beta_3_6_7_1.F beta_3_7_4_4.F beta_1_1_2.F beta_3_6_2.F beta_4_3_5.F beta_3_4_14_2.F beta_3_4_6.F beta_3_7_4_1_2_1.F beta_1_1_3_1_1.F beta_1_4_3_3_1.F beta_1_3_1_8_1.F beta_3_2_9_1_1.F beta_2_1_1_1.F beta_1_1_3_1.F beta_4_3_2_1.F beta_3_5_1_1.F beta_1_4_6_2.F beta_1_3_8_1.F beta_3_7_6_1.F beta_3_7_4_5.F beta_1_2_1.F beta_1_1_3.F beta_3_7_1.F beta_3_6_3.F beta_3_4_7.F beta_1_1.F beta_1_4_6_3_1_1.F beta_1_2_2_1_1.F beta_1_3_6_1_1.F beta_3_2_2_4_1.F beta_3_4_10_8_1_1.F beta_3_7_8_1_1.F beta_3_7_6_4_1.F beta_2_1_1_2.F beta_1_2_2_1.F beta_1_1_3_2.F beta_4_3_2_2.F beta_3_4_3_1.F beta_3_2_6_1.F beta_3_4_10_5_1.F beta_1_4_6_3.F beta_3_7_6_2.F beta_2_1_1.F beta_1_2_2.F beta_3_7_2.F beta_3_6_4.F beta_3_4_8.F beta_1_2.F beta_1_3_1_1_1.F beta_1_1_3_2_1.F beta_1_4_5_1_1.F beta_1_4_3_4_1.F beta_3_2_9_2_1.F beta_2_1_2_1.F beta_1_3_1_1.F beta_4_3_3_1.F beta_3_4_3_2.F beta_3_4_13_1_1.F beta_3_7_7_1.F beta_3_7_6_3.F beta_1_3_1.F beta_2_1_2.F beta_1_2_3.F beta_3_7_3.F beta_3_6_5.F beta_3_4_9.F beta_2_1.F beta_1_3.F beta_1_4_1_5_1_1.F beta_1_3_6_2_1.F beta_3_6_4_2_1.F beta_2_1_2_2.F beta_1_3_1_2.F beta_1_2_3_1.F beta_3_6_1_1.F beta_3_4_4_1.F beta_4_3_3_2.F beta_3_2_7_1.F beta_3_4_10_6_1.F beta_3_7_6_4.F beta_2_1_3.F beta_1_3_2.F beta_3_7_4.F beta_3_6_6.F beta_1_4.F beta_3_4_10.F beta_1_3_1_2_1.F beta_1_2_3_1_1.F beta_3_4_1_3_1.F beta_1_3_7_1_1.F beta_3_1_1_1.F beta_1_3_2_1.F beta_2_1_3_1.F beta_1_3_1_3.F beta_4_3_4_1.F beta_3_6_1_2.F beta_3_4_13_2_1.F beta_3_4_4_2.F beta_3_7_8_1.F beta_3_1_1.F beta_1_4_1.F beta_1_3_3.F beta_2_1_4.F beta_3_7_5.F beta_3_6_7.F beta_3_1.F beta_3_4_11.F beta_1_3_2_1_1.F beta_1_4_6_1_1.F beta_3_7_4_1_1.F beta_1_4_1_1.F beta_3_1_1_2.F beta_1_3_1_4.F beta_3_6_2_1.F beta_3_4_14_1_1.F beta_3_4_5_1.F beta_3_2_8_1.F beta_3_4_10_7_1.F beta_3_1_2.F beta_1_4_2.F beta_1_3_4.F beta_3_7_6.F beta_3_2.F beta_3_4_12.F beta_3_7_4_3_2_1.F beta_1_4_1_1_1.F beta_1_3_1_3_1.F beta_1_3_7_2_1.F beta_3_7_4_1_2.F beta_3_1_2_1.F beta_1_4_1_2.F beta_1_3_3_1.F beta_2_1_4_1.F beta_1_3_1_5.F beta_3_7_1_1.F beta_4_3_5_1.F beta_3_4_5_2.F beta_3_2_1.F beta_3_1_3.F beta_1_4_3.F beta_3_4_10_1.F beta_1_3_5.F beta_3_7_7.F beta_4_1.F beta_3_3.F beta_3_4_13.F beta_1_3_1_8_1_1.F beta_1_4_1_1_2.F beta_1_4_6_2_1.F beta_1_3_8_1_1.F beta_3_7_4_2_1.F beta_3_2_1_1.F beta_1_4_2_1.F beta_3_1_2_2.F beta_1_4_1_3.F beta_1_3_1_6.F beta_3_6_3_1.F beta_3_4_14_2_1.F beta_3_4_6_1.F beta_3_2_9_1.F beta_3_4_10_8_1.F beta_4_1_1.F beta_3_2_2.F beta_3_1_4.F beta_1_4_4.F beta_3_4_10_2.F beta_1_3_6.F beta_3_7_8.F beta_4_2.F beta_3_4.F beta_3_4_14.F -converting beta_1_all.F to 64-bit integers for BLAS/LAPACK -converting beta_2_all.F to 64-bit integers for BLAS/LAPACK -converting beta_3_all.F to 64-bit integers for BLAS/LAPACK -converting beta_4_all.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_7.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_9_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_11_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_5.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_7.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_5.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_5.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_8.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_8.F to 64-bit integers for BLAS/LAPACK -converting beta_4_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_5_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_12_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_5.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_6.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_11_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_13_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_7.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_7.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_6_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_9_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_13_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_8.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_8.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_8_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_14_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_9.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_12_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_7_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_5_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_2.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_14_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_9_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_5.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_7.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_2.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_8.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_1_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_9_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_13_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_9.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_5_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_6_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6_4.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_6.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_2_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_13_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_3.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_7.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_11.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_14_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_7_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_12.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_7_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_2_1_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_3_5_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_5_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_5.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_7.F to 64-bit integers for BLAS/LAPACK -converting beta_4_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_3.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_13.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_1_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_6_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_8_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_1_3.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_1_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_6_3_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_14_2_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_6_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_9_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_8_1.F to 64-bit integers for BLAS/LAPACK -converting beta_4_1_1.F to 64-bit integers for BLAS/LAPACK -converting beta_3_2_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_1_4.F to 64-bit integers for BLAS/LAPACK -converting beta_1_4_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_10_2.F to 64-bit integers for BLAS/LAPACK -converting beta_1_3_6.F to 64-bit integers for BLAS/LAPACK -converting beta_3_7_8.F to 64-bit integers for BLAS/LAPACK -converting beta_4_2.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4.F to 64-bit integers for BLAS/LAPACK -converting beta_3_4_14.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_beta' -Making 32_to_64 in ccsd_yr -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_yr' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccsd_y_o1.F ccsd_y_o2.F ccsd_yr1.F ccsd_yr2.F ccsd_y_tr1.F ccsd_y_tr2.F alpha_2_yr.F ccsd_lr_d1_hh.F ccsd_lr_d1_ph.F ccsd_lr_d1_hp.F ccsd_lr_d1_pp.F -converting ccsd_y_o1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_y_o2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_yr1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_yr2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_y_tr1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_y_tr2.F to 64-bit integers for BLAS/LAPACK -converting alpha_2_yr.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lr_d1_hh.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lr_d1_ph.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lr_d1_hp.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lr_d1_pp.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/ccsd_yr' -Making 32_to_64 in response -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/response' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccsd_o1.F ccsd_o2.F eomccsd_o1.F eomccsd_o2.F ccsdt_o1.F ccsdt_o2.F ccsdt_o3.F ccsdtq_o1.F ccsdtq_o2.F ccsdtq_o3.F ccsdtq_o4.F -converting ccsd_o1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_o2.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_o1.F to 64-bit integers for BLAS/LAPACK -converting eomccsd_o2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_o1.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_o2.F to 64-bit integers for BLAS/LAPACK -converting ccsdt_o3.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_o1.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_o2.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_o3.F to 64-bit integers for BLAS/LAPACK -converting ccsdtq_o4.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/response' -Making 32_to_64 in mrcc -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc' -Making 32_to_64 in include -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/include' -32_to_64 : no conversion necessary -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/include' -Making 32_to_64 in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 mr_ccsd_e.F mr_ccsd_t1.F mr_ccsd_t2.F mr_ccsd_dcl.F T2_C2_1.F T2_C2.F T2_pg_C2_1.F T2_pg_C2.F -converting mr_ccsd_e.F to 64-bit integers for BLAS/LAPACK -converting mr_ccsd_t1.F to 64-bit integers for BLAS/LAPACK -converting mr_ccsd_t2.F to 64-bit integers for BLAS/LAPACK -converting mr_ccsd_dcl.F to 64-bit integers for BLAS/LAPACK -converting T2_C2_1.F to 64-bit integers for BLAS/LAPACK -converting T2_C2.F to 64-bit integers for BLAS/LAPACK -converting T2_pg_C2_1.F to 64-bit integers for BLAS/LAPACK -converting T2_pg_C2.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd' -Making 32_to_64 in ccsd_sub -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_sub' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 ccsd_st1.F ccsd_st2.F ccsd_se.F ccsd_dcl_sub.F -converting ccsd_st1.F to 64-bit integers for BLAS/LAPACK -converting ccsd_st2.F to 64-bit integers for BLAS/LAPACK -converting ccsd_se.F to 64-bit integers for BLAS/LAPACK -converting ccsd_dcl_sub.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_sub' -Making 32_to_64 in ccsd_t -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_t' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 tce_mrcc_q3vnt1.F tce_mrcc_q3vnt2.F tce_mrcc_q3fnt2.F tce_mrcc_ccsdpt.F tce_mrcc_ccsdpt_subg.F tce_mrcc_q3vnt1_subg.F tce_mrcc_q3fnt2_subg.F -converting tce_mrcc_q3vnt1.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_q3vnt2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_q3fnt2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_ccsdpt.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_ccsdpt_subg.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_q3vnt1_subg.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_q3fnt2_subg.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd_t' -Making 32_to_64 in uss -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/uss' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 tce_uss_offdiagonal_1.F tce_uss_offdiagonal_2.F tce_uss_offdiagonal_3.F tce_uss_offdiagonal_4.F ccsd_r3.F ccsd_r4.F tce_uss_aux.F tce_uss_T1_R1.F tce_uss_T2_R2.F -converting tce_uss_offdiagonal_1.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_offdiagonal_2.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_offdiagonal_3.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_offdiagonal_4.F to 64-bit integers for BLAS/LAPACK -converting ccsd_r3.F to 64-bit integers for BLAS/LAPACK -converting ccsd_r4.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_aux.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_T1_R1.F to 64-bit integers for BLAS/LAPACK -converting tce_uss_T2_R2.F to 64-bit integers for BLAS/LAPACK -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/uss' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 tce_mrcc_energy.F tce_mrcc_readref.F tce_mrcc_calcexcit.F tce_mrcc_sortint.F tce_mrcc_tile.F tce_mrcc_macpy.F tce_mrcc_fillindexarray.F tce_mrcc_uhf.F create_mr_evl_sorted.F pgcreatefile.F tce_mrcc_mo2e.F tce_mrcc_ao2e.F tce_subnxtask.F tce_mrcc_sublock.F eaf_mrcc.F tce_t3ac_offset.F tce_t4ac_offset.F tce_mrcc_refs_sym.F tce_mrcc_force_orben.F tce_mrcc_diis_init.F tce_mrcc_heff.F tce_mrcc_diis.F tce_mrcc_jacobi_t1.F tce_mrcc_jacobi_t2.F tce_mrcc_gacp.F tce_mrcc_daxfile.F tce_mrcc_diis_tidy.F tce_jacobi_sub_t1.F tce_jacobi_sub_t2.F tce_mrcc_c1.F tce_mrcc_c1_offset.F tce_mrcc_c2.F tce_mrcc_c2_offset.F tce_mrcc_mul_1.F tce_mrcc_mul_2.F tce_mrcc_diis_save.F tce_mrcc_diis_new.F tce_mrcc_create_cas1.F new_ga4ind_N5uhf_mrcc_lm2.F -converting tce_mrcc_energy.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_readref.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_calcexcit.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_sortint.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_tile.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_macpy.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_fillindexarray.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_uhf.F to 64-bit integers for BLAS/LAPACK -converting create_mr_evl_sorted.F to 64-bit integers for BLAS/LAPACK -converting pgcreatefile.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_mo2e.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_ao2e.F to 64-bit integers for BLAS/LAPACK -converting tce_subnxtask.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_sublock.F to 64-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.1983076 -converting eaf_mrcc.F to 64-bit integers for BLAS/LAPACK -converting tce_t3ac_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_t4ac_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_refs_sym.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_force_orben.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_diis_init.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_heff.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_diis.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_jacobi_t1.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_jacobi_t2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_gacp.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_daxfile.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_diis_tidy.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_sub_t1.F to 64-bit integers for BLAS/LAPACK -converting tce_jacobi_sub_t2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_c1.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_c1_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_c2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_c2_offset.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_mul_1.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_mul_2.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_diis_save.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_diis_new.F to 64-bit integers for BLAS/LAPACK -converting tce_mrcc_create_cas1.F to 64-bit integers for BLAS/LAPACK -converting new_ga4ind_N5uhf_mrcc_lm2.F to 64-bit integers for BLAS/LAPACK -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 tce_mbpt2.F tce_residual_t1.F tce_residual_t2.F tce_residual_t3.F tce_residual_t4.F tce_residual_t3a.F tce_ao2e.F tce_mo2e.F tce_guess_t1.F tce_mod1.F tce_eom_xdiagon.F dscalfile.F tce_eom_ydiagon.F tce_ao1e.F tce_aod1.F tce_mo1e.F tce_mo2e_zones_4a_disk_ga.F tce_mo2e_zones_4a_disk_ga_chop.F tce_mo2e_zones_4a_disk_4s_new_patch.F tce_mo2e_zones_4a_disk_2s_new.F tce_mo2e_zones_4a_disk_4s_new_patch_m2.F tce_mo2e_2emet3.F tce_mo2e_2emet3_n5.F tce_mo2e_2emet4.F tce_mo2e_2emet4_n5.F tce_mo2e_disk_2eorb.F tce_mo2e_incore_2eorb.F tce_mo2e_incore_2eorb_split.F tce_mo2e_hybrid_2eorb_split.F tce_diagnose_t1.F ddotfile.F tce_ao2e_cholesky.F tce_energy.F ccsd_lr_alpha.F tensor_read_write.F tce_diis_act.F tce_mo2e_zones_4a_disk_ga_act.F tce_mo2e_zones_4a_disk_ga_chop_act.F ccsd_qr_beta.F daxpyfile.F tce_ao2e_cholesky_orb.F tce_ao2e_disk.F tce_ao2e_new.F tce_dgeev.F tce_mo2e_disk.F tce_mo2e_new.F tce_mo2e_zones_4a_disk_4s_new_patch_m3.F tce_mo2e_zones_4a_disk_ga_N5.F tce_mo2e_zones_4a_disk_ga_chop_N5.F tce_mod1_new.F new_ga4ind_N5.F new4ind_N5_osu.F tce_read_t.F -converting tce_mbpt2.F to 64-bit integers for BLAS/LAPACK -converting tce_residual_t1.F to 64-bit integers for BLAS/LAPACK -converting tce_residual_t2.F to 64-bit integers for BLAS/LAPACK -converting tce_residual_t3.F to 64-bit integers for BLAS/LAPACK -converting tce_residual_t4.F to 64-bit integers for BLAS/LAPACK -converting tce_residual_t3a.F to 64-bit integers for BLAS/LAPACK -converting tce_ao2e.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e.F to 64-bit integers for BLAS/LAPACK -converting tce_guess_t1.F to 64-bit integers for BLAS/LAPACK -converting tce_mod1.F to 64-bit integers for BLAS/LAPACK -converting tce_eom_xdiagon.F to 64-bit integers for BLAS/LAPACK -converting dscalfile.F to 64-bit integers for BLAS/LAPACK -converting tce_eom_ydiagon.F to 64-bit integers for BLAS/LAPACK -converting tce_ao1e.F to 64-bit integers for BLAS/LAPACK -converting tce_aod1.F to 64-bit integers for BLAS/LAPACK -converting tce_mo1e.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga_chop.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_4s_new_patch.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_2s_new.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_4s_new_patch_m2.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_2emet3.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_2emet3_n5.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_2emet4.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_2emet4_n5.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_disk_2eorb.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_incore_2eorb.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_incore_2eorb_split.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_hybrid_2eorb_split.F to 64-bit integers for BLAS/LAPACK -converting tce_diagnose_t1.F to 64-bit integers for BLAS/LAPACK -converting ddotfile.F to 64-bit integers for BLAS/LAPACK -converting tce_ao2e_cholesky.F to 64-bit integers for BLAS/LAPACK -converting tce_energy.F to 64-bit integers for BLAS/LAPACK -converting ccsd_lr_alpha.F to 64-bit integers for BLAS/LAPACK -converting tensor_read_write.F to 64-bit integers for BLAS/LAPACK -converting tce_diis_act.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga_act.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga_chop_act.F to 64-bit integers for BLAS/LAPACK -converting ccsd_qr_beta.F to 64-bit integers for BLAS/LAPACK -converting daxpyfile.F to 64-bit integers for BLAS/LAPACK -converting tce_ao2e_cholesky_orb.F to 64-bit integers for BLAS/LAPACK -converting tce_ao2e_disk.F to 64-bit integers for BLAS/LAPACK -converting tce_ao2e_new.F to 64-bit integers for BLAS/LAPACK -converting tce_dgeev.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_disk.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_new.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_4s_new_patch_m3.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga_N5.F to 64-bit integers for BLAS/LAPACK -converting tce_mo2e_zones_4a_disk_ga_chop_N5.F to 64-bit integers for BLAS/LAPACK -converting tce_mod1_new.F to 64-bit integers for BLAS/LAPACK -converting new_ga4ind_N5.F to 64-bit integers for BLAS/LAPACK -converting new4ind_N5_osu.F to 64-bit integers for BLAS/LAPACK -converting tce_read_t.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 bq_input.F -converting bq_input.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bq' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mm' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 mm_input.F mm_bond.F mm_bond_coords.F mm_data.F mm_geom.F mm_link.F mm_vdw.F mm_vdw_coords.F -converting mm_input.F to 64-bit integers for BLAS/LAPACK -converting mm_bond.F to 64-bit integers for BLAS/LAPACK -converting mm_bond_coords.F to 64-bit integers for BLAS/LAPACK -converting mm_data.F to 64-bit integers for BLAS/LAPACK -converting mm_geom.F to 64-bit integers for BLAS/LAPACK -converting mm_link.F to 64-bit integers for BLAS/LAPACK -converting mm_vdw.F to 64-bit integers for BLAS/LAPACK -converting mm_vdw_coords.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 cons_data.F -converting cons_data.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/cons' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/perfm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dntmc' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 gibbs.F -converting gibbs.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dntmc' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dangchang' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dangchang' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccca' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ccca' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dimqm' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 qmr_real.F dimqm_main.F CubicSpline.F dim_elfcon.F dim_elfder.F dim_tabcd.F qmr_complex.F qmr_seed_complex.F qmr_seed_real.F seeded_qmr_complex.F seeded_qmr_real.F seeded_qmr_real_augment.F -converting qmr_real.F to 64-bit integers for BLAS/LAPACK -converting dimqm_main.F to 64-bit integers for BLAS/LAPACK -converting CubicSpline.F to 64-bit integers for BLAS/LAPACK -converting dim_elfcon.F to 64-bit integers for BLAS/LAPACK -converting dim_elfder.F to 64-bit integers for BLAS/LAPACK -converting dim_tabcd.F to 64-bit integers for BLAS/LAPACK -converting qmr_complex.F to 64-bit integers for BLAS/LAPACK -converting qmr_seed_complex.F to 64-bit integers for BLAS/LAPACK -converting qmr_seed_real.F to 64-bit integers for BLAS/LAPACK -converting seeded_qmr_complex.F to 64-bit integers for BLAS/LAPACK -converting seeded_qmr_real.F to 64-bit integers for BLAS/LAPACK -converting seeded_qmr_real_augment.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dimqm' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fcidump' -32_to_64 : no conversion necessary -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/fcidump' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 gw_init.F gw_vxc.F gw_ri_init.F gw_invdiag.F ga_chol_inv_seq.F gw_tools.F gw_minres.F cs_minres_qlp.F gw_cdgw.F gw_cdgw_buildiw.F gw_cdgw_buildrn_minres.F gw_cdgw_buildpi.F gw_cdgw_buildrn_graph.F gw_analytic.F gw_analytic_rpa.F -converting gw_init.F to 64-bit integers for BLAS/LAPACK -converting gw_vxc.F to 64-bit integers for BLAS/LAPACK -converting gw_ri_init.F to 64-bit integers for BLAS/LAPACK -converting gw_invdiag.F to 64-bit integers for BLAS/LAPACK -converting ga_chol_inv_seq.F to 64-bit integers for BLAS/LAPACK -converting gw_tools.F to 64-bit integers for BLAS/LAPACK -converting gw_minres.F to 64-bit integers for BLAS/LAPACK -converting cs_minres_qlp.F to 64-bit integers for BLAS/LAPACK -converting gw_cdgw.F to 64-bit integers for BLAS/LAPACK -converting gw_cdgw_buildiw.F to 64-bit integers for BLAS/LAPACK -converting gw_cdgw_buildrn_minres.F to 64-bit integers for BLAS/LAPACK -converting gw_cdgw_buildpi.F to 64-bit integers for BLAS/LAPACK -converting gw_cdgw_buildrn_graph.F to 64-bit integers for BLAS/LAPACK -converting gw_analytic.F to 64-bit integers for BLAS/LAPACK -converting gw_analytic_rpa.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol' -/build/reproducible-path/nwchem-7.3.0/build-mpich/src/config/32_to_64 bse_buildw.F bse_ri_init.F bse_wmn.F bse_davidson.F bse_davidson_diagonal.F bse_davidson_kvec.F bse_davidson_kortho.F bse_init.F bse_puteris.F bse_s2.F -converting bse_buildw.F to 64-bit integers for BLAS/LAPACK -converting bse_ri_init.F to 64-bit integers for BLAS/LAPACK -converting bse_wmn.F to 64-bit integers for BLAS/LAPACK -converting bse_davidson.F to 64-bit integers for BLAS/LAPACK -converting bse_davidson_diagonal.F to 64-bit integers for BLAS/LAPACK -converting bse_davidson_kvec.F to 64-bit integers for BLAS/LAPACK -converting bse_davidson_kortho.F to 64-bit integers for BLAS/LAPACK -converting bse_init.F to 64-bit integers for BLAS/LAPACK -converting bse_puteris.F to 64-bit integers for BLAS/LAPACK -converting bse_s2.F to 64-bit integers for BLAS/LAPACK -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol' -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/64to32blas' -GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' -../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' -GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' -../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' -GNUmakefile:28: warning: overriding recipe for target '64_to_32' -../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' -GNUmakefile:28: warning: overriding recipe for target '32_to_64' -../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -No blas conversion done here -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/64to32blas' -touch 32_to_64 -make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src' -make[1]: Leaving directory '/build/reproducible-path/nwchem-7.3.0' - debian/rules override_dh_auto_test -make[1]: Entering directory '/build/reproducible-path/nwchem-7.3.0' -dh_testdir -for mpi_flavor in openmpi mpich; do \ - export NWCHEM_TOP=/build/reproducible-path/nwchem-7.3.0/build-${mpi_flavor}; \ - export NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries/; \ - export NWCHEM_NWPW_LIBRARY=${NWCHEM_TOP}/src/nwpw/libraryps/; \ - export RUNTESTS=${NWCHEM_TOP}/QA/runtests.mpi.unix; \ - export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/bin/LINUX64/nwchem}; \ - (cd /build/reproducible-path/nwchem-7.3.0/build-${mpi_flavor}/QA && if [ "" = "yes" ]; then \ - ../debian/testsuite all; \ - else \ - ../debian/testsuite; \ - fi); \ -done - - - Running tests/dft_he2+/dft_he2+ - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/qmmm_grad0/qmmm_grad0 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/auh2o/auh2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/autosym/autosym - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/h2mp2/h2mp2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/h2o/h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/hess_h2o/hess_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/prop_h2o/prop_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/geom_zmatrix/geom_zmatrix - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/rimp2_ne/rimp2_ne - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/small_intchk/small_intchk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tagcheck/tagcheck - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/testtab/testtab - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/h2o_dk/h2o_dk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! - Total times cpu: [0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/cosmo_h2o/cosmo_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/ch5n_nbo/ch5n_nbo - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/h2s_finite/h2s_finite - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/pyqa3/pyqa3 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/startag/startag - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/esp/esp - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -ESP charges match - - - Running tests/esp_uhf/esp_uhf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -ESP charges match - - - Running tests/dft_bsse/dft_bsse - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/dplot_dft/dplot_dft - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/dft_meta/dft_meta - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/dft_mpwb1khf/dft_mpwb1khf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/prop_uhf_h2o/prop_uhf_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/et_zn_dimer/et_zn_dimer - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/vectors_rotate/vectors_rotate - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/sad_ch3hf/sad_ch3hf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/band/band - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/pspw/pspw - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/pspw_stress/pspw_stress - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/mcscf_ch2/mcscf_ch2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/dft_li2freq/dft_li2freq - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/n2_ccsd/n2_ccsd - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tddft_h2o/tddft_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tce_ipccsd_f2/tce_ipccsd_f2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/mp2_scs_n2/mp2_scs_n2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tddftgrad_ch2o/tddftgrad_ch2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/water/water_md - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying nwout ...... skipped - verifying test ....... completed - - Running tests/water/water_pme - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed - Box dimension 1.864436 1.864436 1.864436 - - Initial cell size 1.000000 - - Initial cell distribution 1 1 1 - Final cell distribution 1 1 1 - - Minimum cell size 1.000000 1.000000 1.000000 - - ARRAY DIMENSION INFORMATION - - Number cells per processor: 1 - Number of buffer cells: 6 - Total number of cells: 1 - Dimension solvent local: 433, global: 433 - Dimension solute local: 1, global: 1 - - TOPOLOGY FILE INFORMATION - - Title NWChem topology file for w_md - - Generated by the NWChem prepare module - Version 4.600000 - Date 03/24/10 10:52:51 - Force field amber - - RESTART FILE INFORMATION - - Title Restart file - - - Version 3.300000 - Date 00/10/25 11:28:04 - - History - - 00/07/17 11:21:29 md 0+ 100 @ 298.15 K water_md - 00/07/17 11:21:57 md 0+ 200 @ 298.15 K water_md - 00/07/17 11:23:07 md 0+ 300 @ 298.15 K water_md - 00/10/06 12:22:01 md 0+ 100 @ 298.15 K water_md - 00/10/06 12:33:30 md 0+ 200 @ 298.15 K water_md - 00/10/06 12:36:40 md 0+ 300 @ 298.15 K water_md - 00/10/06 12:43:10 md 0+ 500 @ 298.15 K water_md - 00/10/24 17:25:09 md 0+ 5000 @ 298.15 K water_md - 00/10/25 08:11:32 md 0+ 10000 @ 298.15 K water_md - 00/10/25 08:24:45 md 0+ 10000 @ 298.15 K water_md - 00/10/25 09:11:13 md 0+ 50000 @ 298.15 K water_md - 00/10/25 11:28:04 md 0+ 50000 @ 298.15 K water_md - ME = 0 Illegal input to pfft3d. INFO= -8 - ME = 0 Exiting via pfft3d -cat: /build/reproducible-path/nwchem-7.3.0/build-openmpi/QA/testoutputs/water_pme.err: No such file or directory - - Running tests/pspw_md/pspw_md - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/cosmo_h3co/cosmo_h3co - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - -Failed - - - Running tests/dft_he2+/dft_he2+ - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc573484c, argv=0xffffc5734840) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/qmmm_grad0/qmmm_grad0 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd1bc53ac, argv=0xffffd1bc53a0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/auh2o/auh2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffeb2f8ebc, argv=0xffffeb2f8eb0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/autosym/autosym - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffddee54fc, argv=0xffffddee54f0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/h2mp2/h2mp2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffe140eec, argv=0xfffffe140ee0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/h2o/h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffea6062fc, argv=0xffffea6062f0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/hess_h2o/hess_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe4f2957c, argv=0xffffe4f29570) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/prop_h2o/prop_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffed98296c, argv=0xffffed982960) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/geom_zmatrix/geom_zmatrix - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe07f188c, argv=0xffffe07f1880) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/rimp2_ne/rimp2_ne - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffcaa6a4c, argv=0xfffffcaa6a40) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/small_intchk/small_intchk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffa608e4c, argv=0xfffffa608e40) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tagcheck/tagcheck - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe726873c, argv=0xffffe7268730) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/testtab/testtab - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd64355bc, argv=0xffffd64355b0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/h2o_dk/h2o_dk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffda2ac7fc, argv=0xffffda2ac7f0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/cosmo_h2o/cosmo_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdbcaa3fc, argv=0xffffdbcaa3f0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/ch5n_nbo/ch5n_nbo - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffe52fe8c, argv=0xfffffe52fe80) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/h2s_finite/h2s_finite - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffccc6aabc, argv=0xffffccc6aab0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/pyqa3/pyqa3 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc58cdf8c, argv=0xffffc58cdf80) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/startag/startag - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdd27a40c, argv=0xffffdd27a400) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/esp/esp - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffccb099cc, argv=0xffffccb099c0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/esp_uhf/esp_uhf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd82861ac, argv=0xffffd82861a0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/dft_bsse/dft_bsse - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc0f6bb6c, argv=0xffffc0f6bb60) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/dplot_dft/dplot_dft - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffb845aec, argv=0xfffffb845ae0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/dft_meta/dft_meta - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffebc038c, argv=0xfffffebc0380) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/dft_mpwb1khf/dft_mpwb1khf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffedd886fc, argv=0xffffedd886f0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/prop_uhf_h2o/prop_uhf_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe6ab380c, argv=0xffffe6ab3800) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/et_zn_dimer/et_zn_dimer - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffef535a3c, argv=0xffffef535a30) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/vectors_rotate/vectors_rotate - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd453c92c, argv=0xffffd453c920) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/sad_ch3hf/sad_ch3hf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff91e509c, argv=0xfffff91e5090) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/band/band - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffd013fdc, argv=0xfffffd013fd0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/pspw/pspw - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc389b7ac, argv=0xffffc389b7a0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/pspw_stress/pspw_stress - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff3fec14c, argv=0xfffff3fec140) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/mcscf_ch2/mcscf_ch2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc6f81ecc, argv=0xffffc6f81ec0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/dft_li2freq/dft_li2freq - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd4db081c, argv=0xffffd4db0810) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/n2_ccsd/n2_ccsd - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffeca0cc0c, argv=0xffffeca0cc00) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd388112c, argv=0xffffd3881120) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tddft_h2o/tddft_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc3e2e3fc, argv=0xffffc3e2e3f0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffcca9d19c, argv=0xffffcca9d190) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdb167d3c, argv=0xffffdb167d30) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tce_ipccsd_f2/tce_ipccsd_f2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffebb9794c, argv=0xffffebb97940) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffffb3d92c, argv=0xffffffb3d920) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/mp2_scs_n2/mp2_scs_n2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe861699c, argv=0xffffe8616990) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdeda872c, argv=0xffffdeda8720) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tddftgrad_ch2o/tddftgrad_ch2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdc22452c, argv=0xffffdc224520) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/water/water_md - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -cat: /build/reproducible-path/nwchem-7.3.0/build-mpich/QA/testoutputs/water_md.err: No such file or directory - - Running tests/water/water_pme - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -cat: /build/reproducible-path/nwchem-7.3.0/build-mpich/QA/testoutputs/water_pme.err: No such file or directory - - Running tests/pspw_md/pspw_md - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffc1a62bc, argv=0xfffffc1a62b0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/cosmo_h3co/cosmo_h3co - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.0/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdc354e9c, argv=0xffffdc354e90) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - -Failed -make[1]: [debian/rules:147: override_dh_auto_test] Error 48 (ignored) -make[1]: Leaving directory '/build/reproducible-path/nwchem-7.3.0' - create-stamp debian/debhelper-build-stamp - dh_prep - dh_installdirs - dh_install - dh_installdocs - dh_installchangelogs - dh_installexamples - dh_installman - dh_python3 -E: dh_python3 dh_python3:198: no package to act on (python3-foo or one with ${python3:Depends} in Depends) - dh_lintian - dh_perl - dh_link - debian/rules execute_after_dh_link -make[1]: Entering directory '/build/reproducible-path/nwchem-7.3.0' -dh_link -pnwchem-openmpi usr/bin/nwchem.openmpi usr/bin/nwchem -dh_link -pnwchem-openmpi usr/share/man/man1/nwchem.1.gz usr/share/man/man1/nwchem.openmpi.1.gz -dh_link -pnwchem-mpich usr/share/man/man1/nwchem.1.gz usr/share/man/man1/nwchem.mpich.1.gz -make[1]: Leaving directory '/build/reproducible-path/nwchem-7.3.0' - dh_strip_nondeterminism - dh_compress - dh_fixperms - dh_missing - dh_dwz -a - dh_strip -a - dh_makeshlibs -a - dh_shlibdeps -a -dpkg-shlibdeps: warning: diversions involved - output may be incorrect - diversion by libc6 from: /lib/ld-linux-aarch64.so.1 -dpkg-shlibdeps: warning: diversions involved - output may be incorrect - diversion by libc6 to: /lib/ld-linux-aarch64.so.1.usr-is-merged -dpkg-shlibdeps: warning: diversions involved - output may be incorrect - diversion by libc6 from: /lib/ld-linux-aarch64.so.1 -dpkg-shlibdeps: warning: diversions involved - output may be incorrect - diversion by libc6 to: /lib/ld-linux-aarch64.so.1.usr-is-merged - dh_installdeb - debian/rules override_dh_gencontrol -make[1]: Entering directory '/build/reproducible-path/nwchem-7.3.0' -dh_gencontrol -- -Vnwchem:Depends="nwchem-openmpi | nwchem-mpich | nwchem-openmpi" -make[1]: Leaving directory '/build/reproducible-path/nwchem-7.3.0' - dh_md5sums - dh_builddeb -dpkg-deb: building package 'nwchem' in '../nwchem_7.3.0-1_all.deb'. -dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.3.0-1_arm64.deb'. -dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.3.0-1_arm64.deb'. -dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.3.0-1_arm64.deb'. -dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.3.0-1_all.deb'. -dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.3.0-1_arm64.deb'. - dpkg-genbuildinfo --build=binary -O../nwchem_7.3.0-1_arm64.buildinfo - dpkg-genchanges --build=binary -O../nwchem_7.3.0-1_arm64.changes -dpkg-genchanges: info: binary-only upload (no source code included) - dpkg-source --after-build . -dpkg-buildpackage: info: binary-only upload (no source included) -dpkg-genchanges: info: including full source code in upload -I: copying local configuration +I: user script /srv/workspace/pbuilder/566072/tmp/hooks/C01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/3363489 and its subdirectories -I: Current time: Fri Nov 7 00:58:30 -12 2025 -I: pbuilder-time-stamp: 1762520310 +I: removing directory /srv/workspace/pbuilder/566072 and its subdirectories