Diff of the two buildlogs: -- --- b1/build.log 2025-11-03 19:06:48.287143422 +0000 +++ b2/build.log 2025-11-03 21:01:48.315940089 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Mon Nov 3 03:31:06 -12 2025 -I: pbuilder-time-stamp: 1762183866 +I: Current time: Mon Dec 7 15:31:17 +14 2026 +I: pbuilder-time-stamp: 1796607077 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-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/3396145/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2146043/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 7 01:32 /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/2146043/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2146043/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='unstable' - 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=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='d2dd8e3fadc8442599105591a91181b3' - 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='3396145' - PS1='# ' - PS2='> ' + INVOCATION_ID=9275b7cbaf0b4488b667ff2298379b17 + 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=2146043 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.9DLe60mU/pbuilderrc_kYR2 --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.9DLe60mU/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.9DLe60mU/pbuilderrc_uhKv --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.9DLe60mU/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/3396145/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 10 2025 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2146043/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 unstable/main arm64 python3.13-dev arm64 3.13.9-1 [504 kB] Get: 140 http://deb.debian.org/debian unstable/main arm64 python3-dev arm64 3.13.7-1 [26.1 kB] Get: 141 http://deb.debian.org/debian unstable/main arm64 libscalapack-mpich-dev arm64 2.2.2-1 [11.1 kB] -Fetched 123 MB in 1s (110 MB/s) +Fetched 123 MB in 1s (175 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 ... 19968 files and directories currently installed.) @@ -751,8 +783,8 @@ Setting up tzdata (2025b-5) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Nov 3 15:34:28 UTC 2025. -Universal Time is now: Mon Nov 3 15:34:28 UTC 2025. +Local time is now: Mon Dec 7 01:32:48 UTC 2026. +Universal Time is now: Mon Dec 7 01:32:48 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/2146043/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/2146043/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 @@ -921,24 +957,24 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +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 +echo "# Request modules from user: pnnl" >> nwchem_config.h +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 The following subdirectories are built: >> NWCHEM_CONFIG -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 "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 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 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 corresponding to these libraries: >> 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 cat util_module_avail_F.end >> ../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 +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 @@ -9173,26 +9209,26 @@ `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 -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 "# Request modules from user: pnnl" >> NWCHEM_CONFIG +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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG -cp util_module_avail_F.begin ../util/util_module_avail.F -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h -echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "CONFIG_LIBS = " >> nwchem_config.h -echo corresponding to these libraries: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo -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 "# 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 The following subdirectories are built: >> 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 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 "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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> 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 "CONFIG_LIBS = " >> nwchem_config.h 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 @@ -9215,21 +9251,21 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h echo The following subdirectories are built: >> 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 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 "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 "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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo >> NWCHEM_CONFIG +echo "CONFIG_LIBS = " >> nwchem_config.h 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 @@ -9250,8 +9286,8 @@ 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 Making libraries in 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 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 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-openmpi/src/$dir ; \ @@ -10788,16 +10824,24 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/geom' Compiling geom.F... Compiling geom_input.F... +Compiling geom_3d.F... Compiling geom_input2.F... Compiling geom_2d.F... -Compiling geom_3d.F... Compiling geom_1d.F... Compiling geom_numcore.F... -Compiling geom_checksum.F... Compiling geom_print_ecce.F... +Compiling geom_checksum.F... Compiling geom_freeze.F... Compiling geom_fragment.F... Compiling geom_getsym.F... +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:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -10814,14 +10858,6 @@ 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) -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)). Compiling geom_driver_utils.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/geom' geom_getsym.F:87:16: @@ -10834,6 +10870,22 @@ 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 @@ -10854,22 +10906,6 @@ 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 @@ -11086,11 +11122,11 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/input' 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 memory_input.F... -Compiling input_title.F... Compiling speech_input.F... input_set.F:173:12: @@ -11100,14 +11136,6 @@ 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 @@ -11118,6 +11146,14 @@ 17 | logical status ! accumulates return codes | ^~~~~~ note: 'status' was declared here +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)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/input' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwctask.lock ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/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 @@ -11146,8 +11182,8 @@ 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' -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' 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... @@ -11218,8 +11254,8 @@ rtdb.c:547:7: note: 'status' declared here 547 | int status; | ^~~~~~ -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rtdb' Compiling hdbm.c... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/rtdb' make[5]: Leaving 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' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwcutil.lock @@ -11239,16 +11275,24 @@ 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_freq.F... Compiling task_hessian.F... -Compiling task_dynamics.F... Compiling task_thermo.F... +Compiling task_dynamics.F... Compiling task_et.F... Compiling task_save_state.F... Compiling task.F... Compiling task_input.F... Compiling task_shell_input.F... +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_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11257,6 +11301,22 @@ 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_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.)) @@ -11265,6 +11325,33 @@ 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)). +Compiling task_num_grad.F... +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)). +Compiling task_vscf.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_property.F... task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11305,6 +11392,14 @@ 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.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)). task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -11321,31 +11416,7 @@ 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_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)). -Compiling task_num_grad.F... +Compiling task_dntmc.F... task_hessian.F:302:72: 302 | end @@ -11356,42 +11427,15 @@ 166 | logical status, ignore, numerical, analytic | ^~~~~~ note: 'status' was declared here -Compiling task_vscf.F... -Compiling task_property.F... -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_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.F:193:50: +Compiling task_bsse.F... +task_dntmc.F:77:61: - 193 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 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)). -Compiling task_dntmc.F... -Compiling task_bsse.F... + 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)) @@ -11426,19 +11470,9 @@ 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.)) - | 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)). Compiling task_rfcf.F... Compiling task_gwmol.F... Compiling task_bsemol.F... -Compiling task_aoints.F... -Compiling task_nadtrc.F... task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11447,38 +11481,40 @@ 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)). -task_gwmol.F:82:53: +Compiling task_aoints.F... +task_bsemol.F:80:53: - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + 72 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 2 ...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + 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_gwmol.F:131:58: +task_bsemol.F:129:58: - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + 39 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + 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_bsemol.F:80:53: +task_gwmol.F:82:53: - 72 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 2 ...... - 80 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + 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_bsemol.F:129:58: +task_gwmol.F:131:58: - 39 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 129 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + 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_nadtrc.F:48:58: 28 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11572,43 +11608,43 @@ Compiling mprint.f... Compiling opprint.f... Compiling sym_put_geom.F... -Compiling spgen.F... Compiling sym_map.F... +Compiling spgen.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] -Compiling sym_grp_name.F... gensym_extra.F:32:19: 32 | integer iop,lgth,unitf,print_level,i,j | ^~~~ note: 'lgth' was declared here -Compiling sym_ap_cart.F... -Compiling sym_cent_map.F... -Compiling sym_num_ops.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_ops_get.F... -Compiling sym_op_get.F... -Compiling sym_pr_all.F... +Compiling sym_grp_name.F... +Compiling sym_get_cart.F... +Compiling sym_ap_cart.F... gensym.f:314:10: 314 | isym=nops*3 | ^~~~ Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] +Compiling sym_cent_map.F... +Compiling sym_num_ops.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 deter3.F... Compiling sym_pr_ops.F... +Compiling deter3.F... Compiling sym_op_clsfy.F... Compiling sym_tr_bs_op.F... Compiling sym_bs_irrep.F... @@ -11620,7 +11656,6 @@ Compiling sym_g_sym.F... Compiling wrcell.F... Compiling dctr.f... -Compiling sym_irrepname.F... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -11631,6 +11666,7 @@ 25 | integer class, op, ir, itrace, i | ^~~~~~ note: 'itrace' was declared here +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' @@ -11661,8 +11697,8 @@ Compiling ffflush.F... Compiling print_center.F... Compiling util_flush.F... -Compiling util_sgroup.F... Compiling util_host.c... +Compiling util_sgroup.F... Compiling util_date.c... Compiling input_echo.F... Compiling util_transpose.F... @@ -11673,14 +11709,8 @@ Compiling line_search.F... Compiling ga_orth_vec.F... Compiling ga_ran_fill.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_mix.F... +Compiling ga_list.F... ga_iter_diag.F:377:72: 377 | end @@ -11691,8 +11721,14 @@ 83 | logical converged | ^~~~~~~~~ note: 'converged' was declared here -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... Compiling ga_screen.F... Compiling ga_get_diag.F... @@ -11701,7 +11737,6 @@ Compiling ga_mat2col.F... Compiling util_ch_brd.F... Compiling two_ind_trn.F... -fortchar.c: In function 'fcrcv_': util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -11710,13 +11745,16 @@ 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... +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_pname.F... +Compiling swrite.F... +Compiling sread.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -11725,9 +11763,6 @@ 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 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) @@ -11736,28 +11771,25 @@ 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... cp util_v_stub.F util_version.F +Compiling util_ga_version.F... Compiling util_nwchem_version.F... Compiling util_nwchem_paper.F... -Compiling util_ga_version.F... Compiling util_nwchem_srcdir.F... Compiling utilc_nwchem_srcdir.c... Compiling mk_fit_xf.F... Compiling int_2c_ga.F... -Compiling util_cpusec.F... -Compiling ma_solve.F... Compiling ga_local_mdot.F... +Compiling ma_solve.F... +Compiling util_cpusec.F... Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... Compiling ga_trace_dg.F... Compiling lcopy.f... -Compiling util_legal.F... -Compiling util_file_name.F... -Compiling util_io_unit.F... -Compiling util_speak.c... mk_fit_xf.F:95:10: 95 | If (Type .eq. 1) then @@ -11778,7 +11810,9 @@ 61 | Logical Status, DoSplit | ^~~~~~~ note: 'dosplit' was declared here -Compiling util_rtdb_speak.F... +Compiling util_legal.F... +Compiling util_file_name.F... +Compiling util_io_unit.F... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -11787,19 +11821,21 @@ 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_file_copy.c... -Compiling util_file_unlink.c... +Compiling util_speak.c... +Compiling util_rtdb_speak.F... 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] -Compiling util_system.c... util_legal.F:320:15: 320 | integer len_newchr | ^~~~~~~~~~ note: 'len_newchr' was declared here +Compiling util_file_copy.c... +Compiling util_file_unlink.c... +Compiling util_system.c... Compiling util_sleep.c... Compiling util_rtdb_state.F... Compiling ecce_print.c... @@ -11810,6 +11846,9 @@ util_system.c:21:9: warning: unused variable 'i' [-Wunused-variable] 21 | int i; | ^ +Compiling util_random.F... +Compiling util_job.F... +Compiling util_getenv.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; @@ -11817,15 +11856,12 @@ 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_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 dgewr.F... +Compiling util_md_sockets.c... Compiling atoi.F... Compiling indint.F... Compiling util_wall_remain.c... @@ -11835,12 +11871,6 @@ 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] movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -11849,12 +11879,26 @@ 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 moeig_read.F... +Compiling util_debug.c... +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... +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 util_erf.F... bgj.F:399:60: @@ -11864,6 +11908,17 @@ 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_cflush.c... +Compiling util_ascii_plot.F... +Compiling util_length_scale.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)). util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -11896,30 +11951,14 @@ 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_cflush.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)). -Compiling util_ascii_plot.F... -Compiling util_length_scale.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_it2.F... Compiling ga_lkain_ext.F... Compiling ma_print.F... Compiling freeze_input.F... Compiling ga_extra.F... +Compiling util_test.F... +Compiling util_ga_test.F... +Compiling util.c... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -11928,13 +11967,11 @@ 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) @@ -12015,6 +12052,7 @@ 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_dra_test.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -12079,7 +12117,31 @@ 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_eaf_test.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_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -12168,32 +12230,6 @@ 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... -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_sf_test.F... Compiling ga_lkain_2cpl3.F... util_eaf_test.F:371:30: @@ -12228,6 +12264,7 @@ 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_io.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -12260,7 +12297,6 @@ 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_io.F... Compiling util_xyz.F... Compiling util_ma.F... Compiling util_mpinap.c... @@ -12269,6 +12305,14 @@ 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 @@ -12279,14 +12323,6 @@ 602 | logical debug1 | ^~~~~~ note: 'debug1' was declared here -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... Compiling ao_1prdm_write.F... Compiling util_strips.F... Compiling util_poltensor.F... @@ -12299,8 +12335,8 @@ Compiling util_dpofa.F... Compiling util_dgedi.F... Compiling util_checkmpirun.c... -Compiling linux_shift.F... Compiling linux_cpu.c... +Compiling linux_shift.F... Compiling linux_random.c... Compiling erfc.c... Compiling linux_printaff.c... @@ -12329,54 +12365,6 @@ 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) - | ^~~~~~~~~~ -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]) - | ^~~~~~~~~~~~~~~~~~~~~~ -/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/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 > dependencies -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -12427,6 +12415,54 @@ 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 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) + | ^~~~~~~~~~ +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]) + | ^~~~~~~~~~~~~~~~~~~~~~ +/build/reproducible-path/nwchem-7.3.0/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/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 > dependencies +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' 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_matpow.F... @@ -12438,6 +12474,7 @@ Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_lsolve.F... +Compiling ga_it_orth.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12446,19 +12483,17 @@ 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_orth.F... Compiling ga_orthog.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 Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.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 stpr_sjacobi.F... Compiling util_memcpy.c... +Compiling stpr_sjacobi.F... Compiling ga_accback.c... -Compiling ga_asymmetr.c... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -12469,6 +12504,10 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^~~~~~~~~~ note: 'rnorm_prev' was declared here +Compiling ga_asymmetr.c... +Compiling nxtask.F... +Compiling util_gnxtval.c... +Compiling util_mirror.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, @@ -12477,25 +12516,22 @@ 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... -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] -Compiling util_eri_cholesky.F... nxtask.F:36:30: 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here +Compiling dgami.f... +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... -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) @@ -12509,6 +12545,7 @@ Compiling dsum.f... Compiling dgefa.f... Compiling zsum.f... +util_talker.c: In function 'util_talker_': dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -12519,7 +12556,6 @@ 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH | ^~ note: 'b2' was declared here -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", | ^~ @@ -12586,12 +12622,12 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/perfm' Making libraries in bq make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bq' -Compiling bq_input.F... Compiling bq_data.F... -Compiling bq_main.F... +Compiling bq_input.F... Compiling bq_rtdb.F... -Compiling bq_checksum.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)) @@ -12620,8 +12656,8 @@ 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_utils.F... Compiling cons_rtdb.F... Compiling cons_data.F... cons_rtdb.F:1041:21: @@ -12640,14 +12676,6 @@ 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) @@ -12656,6 +12684,14 @@ 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-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 @@ -12687,8 +12723,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/peigs_comm' Making libraries in NWints make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints' -Compiling intgrl_input.F... Making all in simint +Compiling intgrl_input.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/simint' Making all in module make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/simint/module' @@ -12722,13 +12758,11 @@ Making all in api make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/api' Compiling cando_sp.F... -Compiling exact_mem.F... Compiling int_1cg.F... -Compiling int_1e3ov.F... +Compiling exact_mem.F... Compiling exactd_mem.F... +Compiling int_1e3ov.F... Compiling int_1estv.F... -Compiling int_2e2c.F... -Compiling int_2e3c.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -12736,8 +12770,12 @@ :10:0: note: this is the location of the previous definition +Compiling int_2e2c.F... +Compiling int_2e3c.F... Compiling int_acc.F... Compiling int_canon.F... +Compiling int_chk_init.F... +Compiling int_chk_sh.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -12745,20 +12783,14 @@ :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_l1e3ov.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... -Compiling int_l2e2c.F... -Compiling int_l2e3c.F... -Compiling int_lgen1e.F... -Compiling int_mem.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -12767,12 +12799,26 @@ 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... Compiling int_pgen1e.F... Compiling int_projpole.F... Compiling int_term.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 int_mpole.F:315:72: 315 | if (Li.eq.-1) i_gen = i_gen_save @@ -12793,6 +12839,7 @@ 103 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here +Compiling intd_1eh1.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -12801,17 +12848,6 @@ 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 intd_1eh1.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_1eov.F... Compiling intd_1eke.F... Compiling int_1er.F... @@ -12819,6 +12855,10 @@ Compiling intd_2e3c.F... Compiling intd_2e4c.F... Compiling intd_init.F... +Compiling intd_1e3ov.F... +Compiling intbd_init4c.F... +Compiling intbd_2e4c.F... +Compiling intbdd_init4c.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -12843,9 +12883,24 @@ 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 intd_1e3ov.F... -Compiling intbd_init4c.F... -Compiling intbd_2e4c.F... +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_2e4c.F... +Compiling intd_mpolel.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -12854,11 +12909,9 @@ 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 intbdd_init4c.F... -Compiling intbdd_2e4c.F... -Compiling intd_mpolel.F... Compiling intdd_1eh1.F... Compiling intdd_1eov.F... +Compiling intdd_2e2c.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -12867,23 +12920,6 @@ 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) -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 intdd_2e2c.F... Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... @@ -12891,7 +12927,6 @@ Compiling intp_1eov.F... Compiling intp_1epe.F... Compiling intp_2e2c.F... -Compiling intp_2e3c.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -12900,10 +12935,16 @@ 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_2e3c.F... Compiling intp_mpole.F... Compiling intp_1e1cpe.F... Compiling intp_2e3ct.F... Compiling intp_mpolel.F... +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 @@ -12924,9 +12965,9 @@ 83 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here -Compiling intp_txyz.F... -Compiling intpd_1e1cpe.F... -Compiling intpd_1eke.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 @@ -12937,19 +12978,14 @@ 121 | integer l_int, ij_int, ij_int_x, num_int | ^~~~~~~ note: 'num_int' declared here -Compiling intpd_1eov.F... -Compiling intpd_1epe.F... -Compiling intpd_2e2c.F... -Compiling intpd_2e3c.F... -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 int_1eelec.F... Compiling intdd_1eecp1.F... +Compiling int_1eelec.F... Compiling int_giaoh01.F... Compiling int_giaoh11.F... Compiling int_giaol10.F... @@ -12957,8 +12993,8 @@ Compiling int_giaotv10.F... Compiling int_giaobq10.F... Compiling int_giao_2e.F... -Compiling int_pso.F... Compiling int_dso.F... +Compiling int_pso.F... Compiling int_ops.F... Compiling intd_1epot.F... Compiling intd_1epot_cosmo.F... @@ -12987,23 +13023,22 @@ Making all in int make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/int' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/int' -Compiling hf3mkr.f... -Compiling hf3pot.F... Compiling hf3PEabc.F... +Compiling hf3pot.F... +Compiling hf3mkr.f... Compiling defNxyz.F... Compiling getNxyz.F... Compiling matchNxyz.F... Compiling hf1.F... Compiling hf1mke3.f... -Compiling hf1mkr.f... -Compiling hf1set3.F... Compiling hf2.F... +Compiling hf1set3.F... Compiling hf2mkr.F... +Compiling hf1mkr.f... Compiling hf2oi.f... Compiling hf3OIs.f... -Compiling hfabc.f... Compiling hfctr3.f... -Compiling hferi.F... +Compiling hfabc.f... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -13014,6 +13049,7 @@ 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... @@ -13191,8 +13227,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/ints_sp' Compiling genr70.F... Compiling init70.F... -Compiling qout70.F... Compiling sinfo.F... +Compiling qout70.F... Compiling sp0000.F... Compiling sp0001.F... Compiling sp0011.F... @@ -13214,19 +13250,19 @@ Compiling hf2d.F... Compiling hfd2oi.f... Compiling hfderi.F... -Compiling hfdkei.F... Compiling hfdnai.f... -Compiling hfefi.f... +Compiling hfdkei.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_2a2b.F... -Compiling hf2d_3a.F... -Compiling hf2d_3a2b.F... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... Compiling hf2PRtoAB.f... @@ -13277,311 +13313,391 @@ 805 | s=zero | ^ note: 'zero' was declared here -assemblx.F:1438:72: +texas_hf.F:436:72: - 1438 | * bl(indx), ijenx,klenx) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1456:72: +Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 1456 | * bl(indx), ijenx,klenx) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1473:72: +Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 1473 | * bl(indx), ijenx,klenx) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1491:72: +Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 1491 | * bl(indx), ijenx,klenx) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1506:72: +Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 1506 | * bl(indx),ij3b,kl3b) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1519:72: +Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 1519 | * bl(indx), ij3b,kl3b) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1531:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 1531 | * bl(indx)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1543:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 1543 | * bl(indx)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1555:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 1555 | * bl(indx)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1567:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 1567 | * bl(indx)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1582:72: +Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 1582 | * lck,lcij,bl(indx)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1593:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 1593 | * lcl,lcij,bl(indx)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1604:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 1604 | * lci,lckl,bl(indx)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1615:72: +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 1615 | * lcj,lckl,bl(indx)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1626:72: +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 1626 | * lcij,lckl,bl(indx)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: - 680 | * bl(idx1),bl(indx), ijenx,klenx) + 485 | * bl(iqorder),ngcont) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: +Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: - 680 | * bl(idx1),bl(indx), ijenx,klenx) + 485 | * bl(iqorder),ngcont) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:698:72: +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: - 698 | * bl(idx1),bl(indx), ijenx,klenx) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:698:72: +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: - 698 | * bl(idx1),bl(indx), ijenx,klenx) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:715:72: +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 715 | * bl(idx2),bl(indx), ijenx,klenx) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:715:72: +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 715 | * bl(idx2),bl(indx), ijenx,klenx) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 733 | * bl(idx2),bl(indx), ijenx,klenx) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 733 | * bl(idx2),bl(indx), ijenx,klenx) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:748:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 748 | * bl(idx1),bl(indx),ij3b,kl3b) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:748:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 748 | * bl(idx1),bl(indx),ij3b,kl3b) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 761 | * bl(idx2),bl(indx), ij3b,kl3b) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 761 | * bl(idx2),bl(indx), ij3b,kl3b) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 773 | * bl(idx1),bl(idx2),bl(indx)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 773 | * bl(idx1),bl(idx2),bl(indx)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 773 | * bl(idx1),bl(idx2),bl(indx)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 785 | * bl(idx1),bl(idx2),bl(indx)) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 785 | * bl(idx1),bl(idx2),bl(indx)) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 785 | * bl(idx1),bl(idx2),bl(indx)) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 797 | * bl(idx1),bl(idx2),bl(indx)) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 797 | * bl(idx1),bl(idx2),bl(indx)) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 797 | * bl(idx1),bl(idx2),bl(indx)) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 809 | * bl(idx1),bl(idx2),bl(indx)) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 809 | * bl(idx1),bl(idx2),bl(indx)) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: - 809 | * bl(idx1),bl(idx2),bl(indx)) + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:84:72: - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 84 | * bl(nblock1),nbl1,nbl2,nbl4) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:55:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: - 55 | * bl(ibuf2),bl(indx)) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:64:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 64 | * bl(iaax),bl(ibbx),bl(iccx)) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:69:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 69 | * bl(iaax),bl(ibbx),bl(iccx)) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:76:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 76 | * bl(iaax),bl(ibbx),bl(iccx)) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:81:72: +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 81 | * bl(iaax),bl(ibbx),bl(iccx)) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:91:72: +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: - 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:96:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: - 96 | * bl(iaax),bl(ibbx),bl(iccx)) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +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: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) spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -13812,11 +13928,6 @@ 1455 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' 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:1455:72: 1455 | * isbl_size,isbl_point) @@ -13882,442 +13993,367 @@ 1819 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +Compiling precalc2.F... 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) -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) -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) -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) 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) -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) -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) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'itxspnl' 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) 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) -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) 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) -texas_hf.F:493:72: +spec_calcint.F:2234:72: - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1438:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1438 | * bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1456:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1456 | * bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1473:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1473 | * bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1491:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1491 | * bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1506:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1506 | * bl(indx),ij3b,kl3b) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1519:72: - 512 | * bl(isbl_split),isplit ) + 1519 | * bl(indx), ij3b,kl3b) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1531:72: - 512 | * bl(isbl_split),isplit ) + 1531 | * bl(indx)) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1543:72: - 512 | * bl(isbl_split),isplit ) + 1543 | * bl(indx)) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1555:72: - 512 | * bl(isbl_split),isplit ) + 1555 | * bl(indx)) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1567:72: - 512 | * bl(isbl_split),isplit ) + 1567 | * bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1582:72: - 512 | * bl(isbl_split),isplit ) + 1582 | * lck,lcij,bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1593:72: - 512 | * bl(isbl_split),isplit ) + 1593 | * lcl,lcij,bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1604:72: - 512 | * bl(isbl_split),isplit ) + 1604 | * lci,lckl,bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1615:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 1615 | * lcj,lckl,bl(indx)) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1626:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 1626 | * lcij,lckl,bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:680:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:680:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:698:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 698 | * bl(idx1),bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:698:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 698 | * bl(idx1),bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:715:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 715 | * bl(idx2),bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:715:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 715 | * bl(idx2),bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:733:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 733 | * bl(idx2),bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:733:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 733 | * bl(idx2),bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:748:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 748 | * bl(idx1),bl(indx),ij3b,kl3b) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:748:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 748 | * bl(idx1),bl(indx),ij3b,kl3b) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:761:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:761:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: - 84 | * bl(nblock1),nbl1,nbl2,nbl4) + 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: - 122 | * bl(mxsize),bl(mxpair)) + 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: - 122 | * bl(mxsize),bl(mxpair)) + 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: - 122 | * bl(mxsize),bl(mxpair)) + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: - 122 | * bl(mxsize),bl(mxpair)) + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: - 1632 | * bl(nklbd),bl(nkled)) + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: - 1632 | * bl(nklbd),bl(nkled)) + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: - 1632 | * bl(nklbd),bl(nkled)) + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: - 1632 | * bl(nklbd),bl(nkled)) + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: - 1632 | * bl(nklbd),bl(nkled)) + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: - 1632 | * bl(nklbd),bl(nkled)) + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: - 1632 | * bl(nklbd),bl(nkled)) + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -amshift.F:82:72: +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: - 141 | * bl(indxx),lni*lnj,lnk*lnl) + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: - 168 | * bl(indxx),lni,lnj,lnk,lnl) + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: - 180 | * bl(indxx),lni,lnj,lnk,lnl) + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:55:72: - 195 | * bl(indxx),lni,lnj,lnk,lnl) + 55 | * bl(ibuf2),bl(indx)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:64:72: - 219 | * bl(indxx),lni,lnj,lnk,lnl) + 64 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:69:72: - 251 | * bl(indxx),lni,lnj,lnk,lnl) + 69 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:76:72: - 299 | * bl(indxx),lni,lnj,lnk,lnl) + 76 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:81:72: - 341 | * bl(indxx),lni,lnj,lnk,lnl) + 81 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -Compiling precalc2.F... +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 prepint.F... texas_face.F:1064:72: @@ -14357,7 +14393,6 @@ 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) ) @@ -14438,10 +14473,12 @@ 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 lab_reorder.F... Compiling rt123.F... Compiling shells.F... Compiling time.f... Compiling zeroint.F... +Compiling missing.f... zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -14542,7 +14579,6 @@ 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: @@ -14664,36 +14700,6 @@ 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:341:72: 341 | icfx(integ_n0)=iix(1) @@ -14734,6 +14740,36 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +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) @@ -14888,17 +14924,18 @@ | ^~~~~~~~~~ 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_angrad.f... Compiling ecp_bessel.f... Compiling ecp_bess_pow.f... Compiling ecp_c2slower.f... -Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... +Compiling ecp_c2snorm.F... Compiling ecp_cart_xpd.F... -Compiling ecp_cstrans.F... Compiling ecp_contract.f... +Compiling ecp_cstrans.F... +Compiling ecp_down_m.f... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) @@ -14907,8 +14944,11 @@ 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_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... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -14919,10 +14959,6 @@ 20 | double precision wa,wb,wc,zero,half | ^~ note: 'wa' was declared here -Compiling ecp_init_c2s.F... -Compiling ecp_int0.F... -Compiling ecp_int1.F... -Compiling ecp_init_con.F... Compiling ecp_int2.F... Compiling ecp_integral.F... Compiling ecp_matpi.F... @@ -14941,11 +14977,11 @@ Compiling ecp_t1_Q1pow.F... Compiling ecp_t1_Q2int.F... Compiling ecp_t2_ghq.F... -Compiling ecp_t2_init1.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_t2_p0pow.F... Compiling ecp_up_k.f... Compiling ecp_local0.F... Compiling ecp_local1.F... @@ -14954,6 +14990,8 @@ Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3int.F... +Compiling ecp_t1_Q3pow.F... +Compiling ecp_t1_Q4int.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -14964,8 +15002,6 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^~~~~~ note: 'prefac' was declared here -Compiling ecp_t1_Q3pow.F... -Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... @@ -14995,14 +15031,17 @@ 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_init.F... Compiling hnd_sxyz.F... Compiling hnd_txyz.F... Compiling hnd_initd.F... Compiling hnd_d1emem.F... Compiling hnd_stvintd.F... +Compiling hnd_dderij.F... +Compiling hnd_sd_ij.F... +Compiling hnd_tvd_ij.F... hnd_sxyz.F:18:51: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -15018,9 +15057,6 @@ 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... @@ -15042,6 +15078,8 @@ 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 @@ -15050,6 +15088,7 @@ 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) +Compiling hnd_oechrg.F... hnd_giagnm.F:64:13: 62 | do 80 n=2,nmax-1 @@ -15138,9 +15177,6 @@ 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_giaspd.F... -Compiling hnd_jkbcdf.F... -Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... Compiling hnd_giaxyz.F... @@ -15155,11 +15191,11 @@ 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_init_ops.F... Compiling hnd_angmom.F... -Compiling hnd_dipxyz.F... Compiling hnd_init_dip.F... +Compiling hnd_dipxyz.F... Compiling hnd_giaos100.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/hondo' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/NWints/hondo' @@ -15194,17 +15230,17 @@ 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_pot2.F... rel_onel.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_2e4c_sf.F... +Compiling rel_pot2.F... Compiling rel_LLSS.F... Compiling rel_SSLL.F... +Compiling rel_2e4c_sf.F... +Compiling rel_SSSS.F... Compiling rel_init_con.F... Compiling dmd_input.F... -Compiling rel_SSSS.F... Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... @@ -15259,14 +15295,14 @@ 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: +int_1edk_ga.F:193:13: - 181 | info = ga_cholesky('L',tempg_a,-1) + 193 | 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: +int_1edkso_ga.F:181:13: - 193 | info = ga_cholesky('L',tempg_a,-1) + 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' @@ -15292,13 +15328,14 @@ Compiling denat.F... Compiling hamild.F... Compiling outpud.F... -Compiling teigd.F... -Compiling atomd.F... Compiling denmad.F... +Compiling atomd.F... +Compiling teigd.F... Compiling jacod.F... Compiling pdfded.F... Compiling tracd.F... Compiling cmergd.F... +Compiling densid_z.F... Compiling densid.F... denat.F:132:56: @@ -15308,7 +15345,6 @@ 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_z.F... Compiling oeigd.F... Compiling shalfd.F... Compiling trafsd.F... @@ -15344,27 +15380,19 @@ 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_insert.F... -Compiling rhf_fock_2e.F... Compiling scf_sym_adap.F... -Compiling rhf_dens_mo.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 scf.F... Compiling vectors_inp.F... Compiling int_1e_ga.F... Compiling schwarz_pr.F... Compiling ga_orth_mos.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_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -15373,6 +15401,14 @@ 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) vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -15381,6 +15417,7 @@ 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) +Compiling schwarz_tidy.F... vectors_inp.F:248:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -15389,15 +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: +scf_lindep.F:69:51: - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 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 schwarz_tidy.F... + 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. @@ -15423,29 +15459,6 @@ Compiling scf_pstat.F... Compiling schwarz_max.F... Compiling movecs_proj.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 -Compiling movecs_rotate.F... -Compiling movecs_molden.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 -Compiling ao_fock_2e.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -15462,7 +15475,11 @@ 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 movecs_molden.F... +Compiling ao_fock_2e.F... Compiling movecs_lock.F... +Compiling fock_2e_et.F... Compiling fock_2e.F... movecs_proj.F:181:32: @@ -15472,7 +15489,16 @@ 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_et.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_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -15482,6 +15508,16 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) 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 fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -15533,6 +15569,62 @@ Compiling print_aoints.F... Compiling fock_2e_b.F... Compiling fock_upd_blk.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)). +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 fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... @@ -15597,6 +15689,7 @@ 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) +Compiling rohf_precon.F... scf_vec_guess.F:332:30: 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) @@ -15637,6 +15730,7 @@ 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_shift.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -15645,9 +15739,8 @@ 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 rohf_precon.F... -Compiling rohf_shift.F... Compiling rohf_step.F... +Compiling rohf_rotate.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -15696,70 +15789,8 @@ 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_rotate.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)). -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 scf_get_info.F... Compiling rohf_hscale.F... -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... -Compiling rohf_fock.F... -Compiling rohf_fock2g.F... -Compiling scf_movecs.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -15768,7 +15799,24 @@ 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 fock_2e_file.F... +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... +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) +Compiling rohf_dens.F... +Compiling movecs_phase.F... rohf_fock.F:256:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -15801,18 +15849,6 @@ 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 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) -Compiling movecs_phase.F... scf_get_info.F:363:58: 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) @@ -15824,10 +15860,6 @@ Compiling riscf_fock.F... Compiling riscf_init.F... Compiling riscf_list.F... -Compiling riscf_tidy.F... -Compiling riscf_trans.F... -Compiling do_riscf.F... -Compiling riscf_dovecs.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -15940,9 +15972,9 @@ 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 rohf_scat.F... -Compiling uhf.F... -Compiling uhf_hessv.F... +Compiling riscf_tidy.F... +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) @@ -15951,13 +15983,17 @@ 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 fock_2e_rep.F... -Compiling uhf_hessv2.F... +Compiling riscf_dovecs.F... +Compiling rohf_scat.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.F... +Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... Compiling print_integ_list.F... rohf_scat.F:124:35: @@ -16002,7 +16038,14 @@ 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) + | 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)). vectors.F:997:72: 997 | end @@ -16013,14 +16056,7 @@ 873 | logical function movecs_converged(rtdb, basis, scftype, filename) | ^ note: '__result_movecs_converged' was declared here -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 movecs_pr_anal.F... Compiling rohf_lagr.F... Compiling rohf_diis.F... Compiling rhf_fock.F... @@ -16038,7 +16074,6 @@ 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 fock_xc_dm3d.F... rohf_diis.F:167:54: 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, @@ -16052,14 +16087,10 @@ 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) -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 fock_xc_dm3d.F... +Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... fock_xc.F:119:54: 104 | & calc_type)) then @@ -16110,29 +16141,6 @@ 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_dm3d.F:297:72: - - 297 | do i=1,dims(1) - | ^ -Warning: 'dims' may be used uninitialized [-Wmaybe-uninitialized] -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 -Compiling fock_j_fit.F... -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) @@ -16140,90 +16148,16 @@ Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) Compiling rohf_hessv3.F... Compiling fock_2e_cam.F... -Compiling ga_get2eri.F... -Compiling scf_frozemb.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) -Compiling print_integrals.F... -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) -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) -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) -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: +fock_xc_dm3d.F:121:54: - 90 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) - | 2 + 106 | & calc_type)) then + | 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) -Compiling rohf_hessv2_ext.F... -Compiling rohf_hessv3_ext.F... -Compiling uhf_hessv2_ext.F... + 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 ga_get2eri.F... +Compiling scf_frozemb.F... uhf.F:2011:31: 429 | call movecs_fix_phase(g_movecs) @@ -16256,6 +16190,7 @@ 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) +Compiling print_integrals.F... uhf.F:1005:23: 397 | call ga_print(g_movecs) @@ -16312,6 +16247,7 @@ 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... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -16352,7 +16288,6 @@ 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 uhf_precond_ext.F... fock_2e_cam.F:140:56: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -16361,6 +16296,26 @@ 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_xc_dm3d.F:297:72: + + 297 | do i=1,dims(1) + | ^ +Warning: 'dims' may be used uninitialized [-Wmaybe-uninitialized] +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 rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -16369,7 +16324,6 @@ 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) -Compiling scf_dump_evp_input.F... rohf_hessv3.F:863:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -16415,6 +16369,88 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +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) +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) +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) +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) +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... rohf_hessv2_ext.F:102:72: @@ -16427,16 +16463,7 @@ | ^~~~~~~ note: 'dims' declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf' -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) +Making all in fast scf_dump_evp_input.F:74:72: 74 | & action="write",status="replace") @@ -16447,8 +16474,17 @@ 18 | integer :: funit | ^~~~~ note: 'funit' declared here -Making all in fast make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf/fast' +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) @@ -16459,39 +16495,18 @@ 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 -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_2e_task.F... Compiling fock_scale.F... Compiling fock_densc.F... -Compiling schwarz_atom.F... Compiling comp4_ext.F... +Compiling schwarz_atom.F... Compiling schwarz_sh.F... Compiling int2e_file.F... Compiling ao_replicated.F... -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 fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -16512,6 +16527,27 @@ 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) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf/fast' +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 ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -16537,10 +16573,11 @@ Compiling fastj.F... Compiling anlfit.F... Compiling cart_trans.F... -Compiling solver.F... Compiling gauleg.f... Compiling vsint.F... +Compiling solver.F... Compiling pot_shell.F... +Compiling fastj_direct.F... solver.F:1030:15: 1029 | do j = 0,lmax @@ -16571,28 +16608,6 @@ 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) -Compiling fastj_direct.F... -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 -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 fastj_range.f... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -16609,6 +16624,19 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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 fastj_range.f... +Compiling newfmm.F... +Compiling potential.F... anlfit.F:615:72: 615 | D(1)=PTWO @@ -16619,8 +16647,8 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^~~~ note: 'ptwo' was declared here -Compiling newfmm.F... -Compiling potential.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/ddscf' +Compiling sint.F... newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -16637,7 +16665,16 @@ 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 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)) @@ -16658,47 +16695,6 @@ 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 - | ^ -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 @@ -16759,6 +16755,46 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' 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 solver.F:99:72: 99 | $ write(6,15) etime(tt) - start @@ -16811,8 +16847,8 @@ 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... +Compiling grad_getdens.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gradients' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gradients' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libgradients.lock @@ -16828,13 +16864,29 @@ Compiling direct_mp2.F... Compiling mointdriver.F... Compiling moints_1e.F... -Compiling moints_gsh1.F... Compiling moints_dbg.F... +Compiling moints_gsh1.F... Compiling moints_mem.F... Compiling moints_stats.F... Compiling moints_mp2.F... Compiling moints_full.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/moints' +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_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) @@ -16875,22 +16927,6 @@ 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) -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)). -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)). moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -16921,9 +16957,9 @@ | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) Compiling moints_cutil.c... -Compiling moints_2x.F... Compiling moints_aodisk.F... Compiling moints_6x.F... +Compiling moints_2x.F... Compiling moints_semi.F... Compiling moints_aux2.F... moints_aodisk.F:1719:22: @@ -17078,8 +17114,8 @@ Compiling grid_inp.F... Compiling xc_inp.F... Compiling conv_inp.F... -Compiling cdft_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)) @@ -17104,14 +17140,6 @@ 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:391:61: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) @@ -17120,6 +17148,14 @@ 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)) @@ -17128,30 +17164,38 @@ 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)). -conv_inp.F:407:61: +cdft_inp.F:89:53: - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 + 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_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) -occup_input.F:196:52: + 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_inpana.F:1093:28: - 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: + 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: - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 + 1072 | if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then + | 2 ...... - 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) - | 1 + 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)). +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_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -17160,6 +17204,14 @@ 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_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)). dft_input.F:350:59: 113 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -17208,38 +17260,22 @@ 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_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)). -dft_rdinput.F:99:52: +occup_input.F:196:52: - 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 + 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: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_rdinput.F:209:23: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +occup_input.F:199:23: - 110 | & mt_log, 1, nodamping)) - | 2 + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 ...... - 209 | & mt_int, 1, iterations)) + 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). xc_inp.F:4106:55: 3902 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) @@ -17262,15 +17298,29 @@ Compiling dft_main0d.F... Compiling dft_scf.F... Compiling print_irrep_occp.F... -Compiling dft_fockbld.F... Compiling dft_scfutil.F... Compiling dft_symbr.F... +Compiling dft_fockbld.F... Compiling dft_pstat.F... -Compiling dft_canorg.F... Compiling fukui.F... -Compiling dft_diagn.F... +Compiling dft_canorg.F... Compiling dft_dump_info.F... +Compiling dft_diagn.F... Compiling dft_fant.F... +Compiling dft_printinfo.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)). dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -17319,8 +17369,6 @@ 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... -Compiling dft_fock_efield.F... dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -17337,19 +17385,7 @@ 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)). -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_fock_efield.F... Compiling dft_frac_mo.F... dft_canorg.F:221:53: @@ -17370,14 +17406,6 @@ 81 | double precision time1_ke,time2_ke | ^~~~~~~~ note: 'time1_ke' was declared here -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_fockbld.F:207:72: 207 | & time2_ke-time1_ke @@ -17408,6 +17436,14 @@ 82 | double precision time1_pot,time2_pot | ^~~~~~~~~ note: 'time2_pot' was declared here +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)) @@ -17523,16 +17559,6 @@ | 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/nwdft/scf_dft' -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_diagn.F:170:72: 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 @@ -17543,6 +17569,16 @@ 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 @@ -17582,8 +17618,8 @@ Compiling dft_scfcvg.F... Compiling diis_bld12.F... Compiling diis_bsolve.F... -Compiling diis_driver.F... Compiling diis_core.F... +Compiling diis_driver.F... Compiling diis_hamwgt.F... Compiling dft_fdist_init.F... Compiling cdft_util.F... @@ -17622,8 +17658,8 @@ Making all in scf_dft_cg make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/scf_dft_cg' Compiling dft_cscf.F... -Compiling dft_cg_answer.F... Compiling dft_cg_info.F... +Compiling dft_cg_answer.F... Compiling dft_cg_guess.F... Compiling dft_cg_solve.F... Compiling dft_get_conv_info.F... @@ -17632,6 +17668,7 @@ Compiling dft_roks_hessv_2e.F... Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... +Compiling dft_roks_nr_solve.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -17640,7 +17677,30 @@ 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_nr_solve.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_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_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_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -17649,7 +17709,6 @@ 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_roks_search_precond.F... dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -17658,8 +17717,17 @@ 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_search_precond.F... 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)). dft_roks_fock.F:385:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -17702,39 +17770,7 @@ 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_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_nr_solve.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_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_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_nr_solve.F:292:72: 292 | & time2_rot-time1_rot @@ -17755,6 +17791,7 @@ 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 @@ -17795,6 +17832,7 @@ 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here +Compiling dft_uks_step_energy.F... dft_roks_fock.F:436:72: 436 | & time2_2e-time1_2e @@ -17843,8 +17881,6 @@ 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_uks_hessv_2e.F:204:72: 204 | & time2_2e-time1_2e @@ -17885,6 +17921,26 @@ 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here +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_energy.F:251:72: 251 | & time2_2e-time1_2e @@ -17925,26 +17981,6 @@ 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here -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 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 @@ -17964,19 +18000,57 @@ Compiling grad1_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... -grad_force_so.F:269:63: +Compiling diis_bld12_so.F... +dft_scf_so.F:311:37: - 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 + 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)). -Compiling diis_refvec_so.F... -Compiling movecs_anal_so.F... +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 diis_hamwgt_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -17993,7 +18067,18 @@ 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) +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_refvec_so.F... +Compiling movecs_anal_so.F... Compiling getv_coul.F... +Compiling getv_exch0.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -18002,14 +18087,6 @@ 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) -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)). diis_refvec_so.F:30:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -18034,14 +18111,6 @@ 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) -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)). diis_refvec_so.F:42:41: 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) @@ -18074,39 +18143,6 @@ 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: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_exchX.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... @@ -18114,7 +18150,6 @@ Compiling sym_mo_adapt_so.F... Compiling sym_char_tab_so.F... Compiling scf_sym_adap_so.F... -Compiling sym_mo_ap_op_so.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -18131,6 +18166,7 @@ 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 sym_mo_ap_op_so.F... Compiling sym_op_clsfy_so.F... Compiling ga_orth_mos_so.F... sym_mo_adapt_so.F:436:30: @@ -18140,11 +18176,23 @@ 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) + | 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) Compiling ga_orthog_so.F... -Compiling sym_op_cname_so.F... -Compiling grad_dens_so2.F... -Compiling dft_scf_utils_so.F... -Compiling dft_frac_mo_so.F... sym_mo_adapt_so.F:343:18: 343 | if(i1 .eq. pair)i1 = i2 @@ -18165,32 +18213,11 @@ 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair | ^~ note: 'i2' was declared here +Compiling sym_op_cname_so.F... +Compiling grad_dens_so2.F... +Compiling dft_scf_utils_so.F... +Compiling dft_frac_mo_so.F... Compiling xc_exso.F... -Compiling getv_coul_cd.F... -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)). -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_scf_so.F:1760:72: 1760 | ihigh = nfilled + nmo_fon + nmo_fon2 @@ -18201,6 +18228,15 @@ 60 | integer nfilled, ilow, ihigh | ^~~~~~~ note: 'nfilled' was declared here +Compiling getv_coul_cd.F... +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)). vectors_so.F:676:72: 676 | end @@ -18233,8 +18269,8 @@ 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_fitvc.F... +Compiling dft_fitcd.F... Compiling dft_genspm.F... Compiling dft_get2eri.F... Compiling dft_getspm.F... @@ -18271,16 +18307,16 @@ 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_getvxc.F... 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-openmpi/src/nwdft/xc' +Compiling 2ndDerivB97.c... 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; @@ -18323,13 +18359,12 @@ Compiling scat_mat.F... Compiling setACmat.F... Compiling xc_becke88.F... -Compiling xc_dirac.F... -Compiling xc_dirac_screened.F... Compiling xc_bnl.F... +Compiling xc_dirac_screened.F... +Compiling xc_dirac.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) @@ -18338,6 +18373,7 @@ 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_lyp88.F... Compiling xc_perdew86.F... Compiling xc_perdew91.F... Compiling xc_pw91lda.F... @@ -18352,7 +18388,6 @@ Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... Compiling xc_fd.F... -Compiling xc_pbe96.F... xc_eval_fnl.F:2063:29: 2063 | & 0d0, .false., 0d0, @@ -18363,11 +18398,51 @@ 2063 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) +Compiling xc_pbe96.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_hcth.F... Compiling xc_xpbe96.F... Compiling xc_xpw91.F... Compiling xc_tarad.F... -Compiling xc_murakn.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -18408,6 +18483,7 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^~~~~ note: 'nlfac' was declared here +Compiling xc_murakn.F... Compiling xc_mitani.F... Compiling xc_mitani_dmr.F... Compiling xc_signf.F... @@ -18416,9 +18492,13 @@ Compiling xc_xpkzb99.F... Compiling xc_cpkzb99.F... Compiling xc_cMpbe96.F... -xc_pbe96.F:1424:72: +Compiling xc_xtpss03.F... +Compiling xc_ctpss03.F... +Compiling xc_oep.F... +Compiling xc_sic_pert.F... +xc_pbe96.F:1420:72: - 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + 1420 | Ec = Ec+nepsc*qwght(n)*fac | ^ Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:30:24: @@ -18456,10 +18536,51 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^~~~~ note: 'nlfac' was declared here -Compiling xc_xtpss03.F... -Compiling xc_ctpss03.F... -Compiling xc_oep.F... -Compiling xc_sic_pert.F... +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 Compiling xc_sic.F... Compiling localize_sic.F... Compiling xc_optx.F... @@ -18476,6 +18597,7 @@ 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) @@ -18586,92 +18708,9 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^~~ note: 'at9' was declared here -Compiling xc_cvs98.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 +Compiling xc_xm06.F... +Compiling xc_cm06.F... +Compiling xc_spbe96.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -18712,6 +18751,8 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^~~~ note: 'sss4' was declared here +Compiling xc_kt1.F... +Compiling xc_ssbD_1.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -18752,22 +18793,18 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^~~~~ note: 'sopp4' was declared here -Compiling xc_cm06.F... -Compiling xc_xm06.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_att_xc.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 @@ -18853,11 +18890,9 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^~~~ note: 'cxb5' was declared here -Compiling xc_xmn12.F... Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... -Compiling steric_energy.F... xc_csogga.F:65:24: 65 | double precision CcA(0:5),CcB(0:5) @@ -18876,11 +18911,16 @@ 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 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... +Compiling xc_xscan.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -18889,12 +18929,7 @@ 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 ts_tf.F... -Compiling ts_vw.F... -Compiling xc_xn12.F... -Compiling xc_xscan.F... Compiling xc_cscan.F... -Compiling xc_xscanl.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -19010,10 +19045,7 @@ 211 | CC33 = -2.41834D+00 | ^~~~ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_cscanl.F... -Compiling ts_pc.F... -Compiling xc_xncap.F... -Compiling xc_xr2scan.F... +Compiling xc_xscanl.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -19169,6 +19201,12 @@ 159 | double precision dadp,dadg,dadt,dadr | ^~~~ note: 'dadt' was declared here +Compiling xc_cscanl.F... +Compiling ts_pc.F... +Compiling xc_xncap.F... +Compiling xc_xr2scan.F... +Compiling xc_xr2scanl.F... +Compiling xc_cr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -19229,8 +19267,10 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^~~~~~~~ note: 'dalphadt' was declared here -Compiling xc_xr2scanl.F... -Compiling xc_cr2scan.F... +Compiling xc_cr2scanl.F... +Compiling xc_hcth_extra.F... +Compiling xc_rhogen_adft.F... +Compiling xc_vdw_main.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -19256,11 +19296,7 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^~~~~ Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_cr2scanl.F... -Compiling xc_hcth_extra.F... -Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... -Compiling xc_vdw_main.F... Compiling xc_vdw_util.F... xc_vdw_main.F:516:53: @@ -19301,15 +19337,15 @@ 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_mpole.F... Compiling dft_tstamp.F... -Compiling dft_pstrace.F... Compiling get_col.F... +Compiling dft_pstrace.F... Compiling movecs_log.F... -Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... Compiling dft_frozemb_fde.F... +Compiling nbf_to_mbf.F... Compiling int_1e_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... @@ -19388,8 +19424,8 @@ Compiling grid_rtrunc.F... Compiling grid_atom_type_info.F... Compiling grid_setquad.F... -Compiling grid_setang.F... Compiling grid_setrad.F... +Compiling grid_setang.F... Compiling grid_invariant.F... Compiling grid_list.F... Compiling grid_acc_def.F... @@ -19403,6 +19439,28 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling grid_memory.F... +Compiling grid_update_rtdb.F... +grid_list.F:143:25: + + 143 | if (r.lt.r1) then + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +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) grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -19411,21 +19469,6 @@ 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_update_rtdb.F... -Compiling grid_tasks.F... -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, @@ -19461,6 +19504,15 @@ 33 | & r4, RR, q1 | ^~ note: 'r4' was declared here +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: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -19477,22 +19529,7 @@ 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_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_gen_pts.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -19517,25 +19554,15 @@ 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_gen_pts.F... Compiling grid_setspac.F... Compiling grid_neighb.F... Compiling grid_cleanup.F... Compiling grid_gaussq.F... Compiling grid_finpts.F... -Compiling grid_init.F... Compiling grid_loop.F... +Compiling grid_init.F... Compiling grid_xcfit.F... Compiling dftg_loop.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/grid' -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 @@ -19546,38 +19573,47 @@ 31 | , k_iscr,l_iscr,k_rq,l_rq,iag_old | ^~~~~~~ note: 'iag_old' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/grid' +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)). Compiling grid_pscreen.F... -Compiling grid_sphere.F... Compiling grid_ssw.F... +Compiling grid_sphere.F... Compiling grid_sswold.F... Compiling grid_beckew.F... Compiling grid_signf.F... -Compiling grid_quadvw.F... Compiling grid_quadvw1.F... -Compiling grid_utils.F... +Compiling grid_quadvw.F... Compiling grid_bucket.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_utils.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 | ^ Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] Compiling grid_quadv0.F... -Compiling grid_quadv0a.F... grid_sswold.F:36:24: 36 | double precision ass,distnc,distnn,wsum | ^~~ note: 'ass' was declared here +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_quadv0a.F... Compiling grid_quadv0b.F... Compiling grid_quadvc.F... Compiling grid_file.F... @@ -19614,14 +19650,6 @@ 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) @@ -19686,6 +19714,14 @@ 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: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_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -19788,16 +19824,29 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/dftgrad' Compiling dft_grad_top.F... Compiling dftg_getxc.F... -Compiling dft_gradients.F... Compiling grad_dft.F... +Compiling dft_gradients.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... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/dftgrad' Compiling dftg_griddo.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/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 @@ -19808,6 +19857,24 @@ 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_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_gridv0b.F:332:22: 294 | & natoms, 1,1,1, @@ -19856,37 +19923,6 @@ 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_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_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) Compiling dftg_cdfit.F... Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... @@ -19898,21 +19934,16 @@ Compiling dftg_gridsswold.F... Compiling dftg_signf.F... Compiling dftg_quadv0b_adft.F... -dftg_cdfit.F:31:43: +dftg_grad2.F:35:45: - 31 | & iga_dens, force, 0d0, 0, 0d0, - | 1 + 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_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: +dftg_grad2.F:35:51: - 31 | & iga_dens, force, 0d0, 0, 0d0, + 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 -Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) +Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) j_nucder_gen.F:21:55: 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) @@ -19923,16 +19954,21 @@ 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) -dftg_grad2.F:35:45: +dftg_cdfit.F:31:43: - 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, - | 1 + 31 | & iga_dens, force, 0d0, 0, 0d0, + | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) -dftg_grad2.F:35:51: +dftg_cdfit.F:31:48: - 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, - | 1 + 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) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/dftgrad' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwdft.lock @@ -19950,27 +19986,19 @@ Compiling tddft_iguess.F... Compiling tddft_dump.F... Compiling tddft_davidson.F... -Compiling tddft_contract.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: +Compiling tddft_subspace.F... +tddft_iguess.F:172:64: - 170 | if (.not.rtdb_get(rtdb,'tddft:singlet',mt_log,1,singlet)) - | 2 + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 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)). + 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_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -19979,14 +20007,6 @@ 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_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_energy.F:308:56: 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) @@ -19995,6 +20015,22 @@ 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)). +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_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20067,6 +20103,7 @@ 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) +Compiling tddft_residual.F... tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -20075,7 +20112,6 @@ 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_residual.F... Compiling tddft_analysis.F... Compiling tddft_dftinit.F... Compiling tddft_finalize.F... @@ -20086,6 +20122,7 @@ Compiling tddft_civecs_phase.F... Compiling tddft_oscstr.F... Compiling tddft_checkpoint.F... +Compiling tddft_restart.F... tddft_analysis.F:253:46: 228 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -20118,7 +20155,6 @@ 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_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... Compiling tddft_lanczos.F... @@ -20131,7 +20167,10 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_lanczos_tda.F... -tddft_lanczos.F:144:10: +Compiling tddft_dipole.F... +Compiling tddft_prod_v.F... +Compiling tddft_basis.F... +tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -20139,8 +20178,7 @@ 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)). -Compiling tddft_dipole.F... -tddft_lanczos.F:148:60: +tddft_lanczos_tda.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 2 @@ -20148,9 +20186,8 @@ 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... -tddft_lanczos_tda.F:144:10: +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft' +tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -20158,7 +20195,7 @@ 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: +tddft_lanczos.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 2 @@ -20166,7 +20203,6 @@ 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) @@ -20175,14 +20211,6 @@ 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)) - | 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_analysis.F:1158:20: 1158 | if (lvelok) then @@ -20193,6 +20221,14 @@ 152 | logical lvelok ! check for division by zero in vel. gauge | ^~~~~~ note: 'lvelok' was declared here +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)). Compiling tddft_fock_fit.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft' @@ -20207,11 +20243,15 @@ Compiling tddft_gradient.F... Compiling tddft_grad_init.F... Compiling tddft_grad_input.F... -Compiling tddft_grad_print_info.F... -Compiling tddft_grad_ints.F... Compiling tddft_grad_finalize.F... +Compiling tddft_grad_ints.F... +Compiling tddft_grad_print_info.F... Compiling tddft_grad_print_header.F... Compiling tddft_grad_e.F... +Compiling tddft_grad_root_e.F... +Compiling tddft_grad_xy.F... +Compiling tddft_grad_mo.F... +Compiling tddft_grad_load_mo.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -20236,9 +20276,7 @@ 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_root_e.F... -Compiling tddft_grad_mo.F... -Compiling tddft_grad_xy.F... +Compiling tddft_grad_load_xy.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -20247,9 +20285,8 @@ 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_load_mo.F... -Compiling tddft_grad_load_xy.F... Compiling tddft_grad_tp.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)) @@ -20274,7 +20311,6 @@ 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_compute_t.F... Compiling tddft_grad_r.F... Compiling tddft_grad_compute_r.F... Compiling tddft_grad_trans_mo2ao.F... @@ -20282,8 +20318,14 @@ Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... Compiling tddft_grad_epsilon.F... -Compiling tddft_grad_solve_product.F... -Compiling tddft_grad_solve_precond.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_ao2mo.F:199:72: 199 | blo(1) = (ip-1)*nroot+ir @@ -20294,14 +20336,6 @@ 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) tddft_grad_trans_mo2ao.F:196:72: 196 | ahi(1) = ir @@ -20312,19 +20346,24 @@ 98 | integer iroot ! the first root to be transformed | ^~~~~ note: 'iroot' was declared here +Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... Compiling tddft_grad_compute_p.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)). Compiling tddft_grad_compute_w.F... Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.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_get_dens.F... +Compiling tddft_grad_compute_g.F... +Compiling tddft_grad_grad_1e.F... +Compiling tddft_grad_grad_2e.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -20333,12 +20372,13 @@ 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_irreg_acc.F... tddft_grad_compute_g.F:826:42: 624 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -20363,10 +20403,6 @@ 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_compute_energy.F... -Compiling tddft_grad_anti_symmetrize.F... -Compiling tddft_grad_gxc.F... -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: @@ -20379,12 +20415,13 @@ 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... -Compiling tddft_grad_store_gradient.F... Compiling tddft_grad_dxcdmat.F... Compiling tddft_grad_dfxc.F... +Compiling tddft_grad_quadv0b.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -20393,7 +20430,6 @@ 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_quadv0b.F... Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/lr_tddft_grad' @@ -20409,9 +20445,9 @@ 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 dft_zora_rhos_so.F... Compiling gridQpqPotential.F... Compiling grid_moments.F... Compiling zora_getv_EFGZ4_SR.F... @@ -20420,6 +20456,8 @@ 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)) @@ -20436,9 +20474,6 @@ 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 calc_zora_NMRCS_SR.F... -Compiling dft_zora_EPR.F... -Compiling dft_zora_EPR-NMR_tools.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -20446,6 +20481,7 @@ 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) +Compiling dft_zora_EPR-NMR_tools.F... Compiling zora_getv_EPR.F... dft_zora_utils.F:281:32: @@ -20456,7 +20492,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -20467,6 +20502,7 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^~~~~~~ note: 'scf_dbl' was declared here +Compiling dft_zora_Hyperfine.F... dft_zora_EPR.F:47:32: 47 | & mt_log,1,do_prntNMRCS)) ! FA @@ -20531,6 +20567,17 @@ 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)). +Compiling zora_getv_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 dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -20547,7 +20594,10 @@ 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... +Compiling zora_getv_so.F... +Compiling calc_EFG.F... dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -20568,9 +20618,22 @@ 458 | integer noc1 ! Total # of occupied MOs | ^~~~ note: 'noc1' declared here -Compiling calc_zora_HFine.F... -Compiling zora_getv_sf.F... -Compiling zora_getv_so.F... +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)). zora_getv_sf.F:293:72: 293 | g_dens(1)=g_dens0(1) @@ -20591,33 +20654,6 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^~~~~~~~~~ note: 'g_dens0[1]' was declared here -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)). -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 calc_EFG.F... zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -20638,6 +20674,27 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^~~~~~~~~~ note: 'g_dens0[1]' was declared here +Compiling calc_zora_sf.F... +Compiling calc_zora_so.F... +Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... +Compiling zora_recalc.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)). dft_zora_Hyperfine.F:814:72: 814 | & nexc) @@ -20648,27 +20705,6 @@ 782 | integer l_zetanuc,k_zetanuc | ^~~~~~~~~ note: 'k_zetanuc' declared here -Compiling calc_zora_sf.F... -Compiling calc_zora_so.F... -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)). -Compiling calc_zora_facs.F... -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)). -Compiling get_ints_zora.F... -Compiling zora_recalc.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/zora' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwdft.lock @@ -20702,8 +20738,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/spec' Making all in rt_tddft make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft' -Making all in matutils Compiling rt_tddft.F... +Making all in matutils make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/matutils' rt_tddft.F:60:9: @@ -20715,31 +20751,16 @@ 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_ga2buffer.F... Compiling pack_buffer2ga.F... -Compiling matutils.F... +Compiling pack_ga2buffer.F... Compiling dmat_io.F... -Compiling zmat_diag.F... -Compiling zmat_inv.F... +Compiling matutils.F... Compiling zmat_checksum.F... +Compiling zmat_inv.F... +Compiling zmat_diag.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) dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -20750,17 +20771,6 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -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) -Compiling elem_compare.F... pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -20769,6 +20779,22 @@ 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)). +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_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) +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) +Compiling elem_compare.F... pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -20778,6 +20804,16 @@ | 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: + + 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") @@ -20865,9 +20901,11 @@ 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_estimate_rem.F... Compiling rt_tddft_excite.F... +Compiling rt_tddft_checkpoint.F... +Compiling rt_tddft_zora_scale.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -20918,27 +20956,12 @@ 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_mocap.F... Compiling rt_tddft_restart.F... +Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... -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)). rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -20949,6 +20972,19 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). 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) + | 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)). +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) rt_tddft_complex_evals.F:246:29: 242 | call ga_brdcst(100001, diff, msglen, 0) @@ -21007,14 +21043,6 @@ 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_mocap.F:120:61: 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) @@ -21070,6 +21098,14 @@ 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) +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:212:72: 212 | qmin(1) = qmin(1)*posconv @@ -21089,10 +21125,10 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/input' Making all in init make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/init' -Compiling rt_tddft_init_zora.F... Compiling rt_tddft_init_coulcdfit.F... -Compiling rt_tddft_init_dip_quad_ints.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... @@ -21138,19 +21174,19 @@ 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_pseries.F... 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_interpol.F... Compiling prop_magnus_ord2_step.F... -Compiling prop_rk4.F... exp_diag.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) +Compiling prop_rk4.F... exp_pseries.F:81:72: 81 | $ call errquit (pname//"n1 must equal n2") @@ -21165,15 +21201,15 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/propagators' 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_build.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 zfock_cs_dftxc.F... Compiling rt_tddft_cs_init.F... Compiling rt_tddft_cs_confirm.F... Compiling rt_tddft_cs_checkpoint.F... @@ -21207,13 +21243,13 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft/openshell' Compiling zfock_os_build.F... Compiling zfock_os_core.F... -Compiling zfock_os_core_scalarzora.F... Compiling zfock_os_coul.F... -Compiling zfock_os_exch.F... +Compiling zfock_os_core_scalarzora.F... Compiling zfock_os_coulcdfit.F... Compiling zfock_os_dftxc.F... -Compiling rt_tddft_os_confirm.F... Compiling rt_tddft_os_init.F... +Compiling zfock_os_exch.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... @@ -21251,8 +21287,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/rt_tddft' Making all in libxc make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/libxc' -Compiling nwchem_libxc_util.F... Compiling nwchem_libxc_read.F... +Compiling nwchem_libxc_util.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/libxc' nwchem_libxc_util.F:181:10: @@ -21285,14 +21321,15 @@ Compiling x2c_getw_scalar.F... Compiling x2c_getw_efg_scalar.F... Compiling x2c_getw_moment_scalar.F... -Compiling calc_x2c_efg_scalar.F... Compiling calc_x2c_1e_scalar_ga.F... +Compiling calc_x2c_efg_scalar.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... Compiling read_x2c_pc_dip.F... +Compiling x2c_utils.F... calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -21317,6 +21354,11 @@ 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_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_efg_scalar.F:546:13: 391 | & g_efg, blo,bhi, @@ -21333,18 +21375,12 @@ 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) +Compiling x2c_scf.F... 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_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) -Compiling x2c_utils.F... -Compiling x2c_scf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwdft/x2c' 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 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 @@ -21366,13 +21402,14 @@ Compiling ga_by_shells.F... Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... -Compiling xform_3cints.F... Compiling occ_ranges.F... +Compiling xform_3cints.F... Compiling rimp2_xf.F... -Compiling close_3ci.F... Compiling open_3ci.F... +Compiling close_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)) @@ -21381,22 +21418,15 @@ 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 rimp2.F... Compiling dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.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_timers.F... Compiling pr_corr_map.F... Compiling prog_report.F... +Compiling iamax.f... +Compiling xf3ci_mem12.F... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -21405,9 +21435,15 @@ 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 xf3ci_mem12.F... -Compiling iamax.f... Compiling rimp2_e_mem.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)). 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 sum_pairs.F... Compiling rimp2_denom.F... +Compiling sum_pairs.F... Compiling xf3ci_s12a.F... Compiling xf3ci_s12b.F... Compiling eval_3ci.F... @@ -21435,38 +21471,33 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/stepper' Compiling stpr_cheker.F... Compiling stpr_chkhess.F... -Compiling stpr_cneed.f... Compiling stpr_clnstp.F... +Compiling stpr_cneed.f... +Compiling stpr_cross.f... Compiling stpr_driver.F... Compiling stpr_fndmde.F... -Compiling stpr_cross.f... Compiling stpr_formup.F... Compiling stpr_gmass.f... Compiling stpr_hesupd.F... -Compiling stpr_inihes.F... -Compiling stpr_hmass.f... stpr_chkhess.F:31:10: 31 | IF (LSYM) THEN | ^ Warning: 'lsym' may be used uninitialized [-Wmaybe-uninitialized] +Compiling stpr_inihes.F... +Compiling stpr_hmass.f... stpr_chkhess.F:11:15: 11 | LOGICAL LSYM | ^~~~ note: 'lsym' was declared here Compiling stpr_face.F... -Compiling stpr_matout.f... Compiling stpr_locate.f... -Compiling stpr_mgeom.f... +Compiling stpr_matout.f... Compiling stpr_mkstep.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... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -21475,6 +21506,8 @@ 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_pmat.f... +Compiling stpr_place.F... stpr_face.F:454:62: 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -21483,13 +21516,16 @@ 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_prntpd.f... +Compiling stpr_projec.f... +Compiling stpr_putbck.f... Compiling stpr_readsq.F... Compiling stpr_save.F... Compiling stpr_setmass.f... Compiling stpr_stepcor.F... Compiling stpr_stepper.f... -Compiling stpr_tprntd.f... Compiling stpr_sumstc.F... +Compiling stpr_tprntd.f... Compiling stpr_uprcase.f... Compiling stpr_wlkchk.F... Compiling stpr_wrtsq.F... @@ -21497,8 +21533,8 @@ Compiling stpr_datestp.f... Compiling distang.F... Compiling stpr_gh_at.F... -Compiling stpr_gen_aux.F... Compiling stpr_filenames.F... +Compiling stpr_gen_aux.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: @@ -21522,6 +21558,16 @@ 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 @@ -21552,16 +21598,6 @@ 62 | double precision time_taskg1, time_taskg2 | ^~~~~~~~~~~ note: 'time_taskg2' was declared here -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 Compiling stpr_partit.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/stepper' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/stepper' @@ -21580,9 +21616,9 @@ 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' +Compiling lbfgs_utils.F... lbfgs_driver.F:86:57: 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) @@ -21591,19 +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 @@ -21681,22 +21704,6 @@ 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(*)). oniom.F:186:11: 88 | $ usesymmol)) usesymmol=.false. @@ -21713,23 +21720,52 @@ 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: +lbfgs-b_driver.F:126:58: - 2504 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) - | 1 + 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) + | 2 ...... - 2545 | if (.not. rtdb_get(rtdb,'driver:newbandbi', mt_log, 1, newbandbi)) - | 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)). -opt_drv.F:3495:23: +lbfgs-b_driver.F:578:72: - 3494 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) - | 2 + 578 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_12' at (1) +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.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) @@ -21880,7 +21916,6 @@ 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)) @@ -21928,6 +21963,7 @@ 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)). +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 @@ -21997,8 +22033,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/mepgs' Making all in tropt make[4]: Entering 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' Compiling tropt_drv.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/tropt' tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) @@ -22114,8 +22150,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/optim/neb' Compiling neb_input.F... Compiling neb_drv.F... -Compiling neb_utils.F... Compiling bead_list.F... +Compiling neb_utils.F... neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -22176,8 +22212,8 @@ 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_input.F... +Compiling string_parallel.F... string_input.F:72:14: 48 | if (.not. rtdb_put(rtdb,'string:tol',mt_dbl,1,tol)) @@ -22240,11 +22276,27 @@ Making libraries in cphf make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/cphf' Compiling cphf.F... -Compiling cphf_solve.F... Compiling cphf_poliz.F... +Compiling cphf_solve.F... Compiling cphf_solve2.F... Compiling cphf_solve3.F... Compiling cphf_solve4.F... +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_solve2.F:166:11: 159 | $ lshift)) lshift=0.0 @@ -22269,22 +22321,6 @@ 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 @@ -22330,10 +22366,10 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/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 ccsd_driver.F... Compiling ccden_2pdma.F... Compiling ccsd_mktau_ga.F... Compiling ccden_2pdmb.F... @@ -22360,17 +22396,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_pampt3.F... -Compiling ccsd_idx1.F... -Compiling ccsd_idx2.F... -Compiling ccsd_idx34.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)). ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -22379,6 +22404,7 @@ 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) +Compiling ccsd_idx1.F... ccsd_t2pm.F:448:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -22395,6 +22421,16 @@ 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)). +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... +Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_omp.F... @@ -22538,6 +22574,7 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ccsd_iterdrv2.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -22546,9 +22583,7 @@ 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... -Compiling ccsd_mkt2.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -22565,11 +22600,11 @@ 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') @@ -22578,8 +22613,10 @@ 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 cputime.F... Compiling rddcom.F... Compiling ccsd_input.F... +Compiling ccsd_graddrv.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -22644,7 +22681,6 @@ 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... @@ -22675,24 +22711,21 @@ 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_dtrngl.F... Compiling vib_libe.F... -Compiling vib_gtors.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_transp.F... Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... -Compiling vib_zmatin.F... -Compiling vib_intense.F... -Compiling vib_istep.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -22701,9 +22734,11 @@ 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_zmatin.F... +Compiling vib_intense.F... +Compiling vib_istep.F... Compiling vib_thermo.F... Compiling vib_phonon.F... -Compiling vib_zone_input.F... vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -22712,16 +22747,17 @@ 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: +Compiling vib_zone_input.F... +vib_istep.F:252:33: - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 + 248 | & mt_dbl,1,step_size)) then + | 2 ...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 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)). +Compiling vib_input.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/vib' vib_input.F:70:51: 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) @@ -22730,14 +22766,14 @@ 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: +vib_zone_input.F:138:26: - 248 | & mt_dbl,1,step_size)) then - | 2 + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 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)). + 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) @@ -22807,9 +22843,9 @@ Making libraries in mcscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mcscf' Compiling mcscf_b.F... -Compiling mcscf.F... Compiling mcscf_aux.F... Compiling mcscf_ci.F... +Compiling mcscf.F... Compiling mcscf_etr.F... Compiling mcscf_fcore.F... Compiling mcscf_fock.F... @@ -22818,24 +22854,9 @@ Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.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_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)) @@ -22844,7 +22865,6 @@ 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 ) @@ -22862,15 +22882,23 @@ | 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: +mcscf.F:843:52: - 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) - | 2 + 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) + | 1 ...... - 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)). + 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-openmpi/src/mcscf/detci' mcscf_fock.F:576:40: @@ -22881,14 +22909,6 @@ 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) -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)) @@ -22961,6 +22981,22 @@ 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) +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_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)). Compiling detci_aux.F... Compiling detci_intf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mcscf/detci' @@ -22982,8 +23018,8 @@ 1090 | integer i,j,ii,jj,nopen,noorb,isym | ^ note: 'j' was declared here -Compiling detci_diag.F... Compiling detci_dens.F... +Compiling detci_diag.F... Compiling detci_sigma.F... Compiling detci_spin.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/mcscf/detci' @@ -23020,6 +23056,7 @@ Compiling pre_bonds.F... Compiling pre_boxsiz.F... Compiling pre_center.F... +Compiling pre_charge.F... pre_admin.F:178:72: 178 | return @@ -23030,11 +23067,8 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here -Compiling pre_charge.F... Compiling pre_check.F... Compiling pre_collaps.F... -Compiling pre_crop.F... -Compiling pre_dih.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -23043,15 +23077,19 @@ 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... +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_ffield.F... Compiling pre_excl.F... +Compiling pre_ffield.F... Compiling pre_fix.F... +Compiling pre_frgsiz.F... +Compiling pre_frgrd.F... pre_collaps.F:278:72: 278 | xs(k,i)=xs(k,i)+root*tran(k) @@ -23082,31 +23120,21 @@ 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_hnames.F... Compiling pre_hybrid.F... Compiling pre_imp.F... Compiling pre_input.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_links.F... +Compiling pre_master.F... +Compiling pre_merge.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_misfit.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -23157,12 +23185,9 @@ 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_merge.F... -Compiling pre_misfit.F... Compiling pre_mkfrg.F... Compiling pre_mklist.F... Compiling pre_mknoe.F... -Compiling pre_mkrst.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -23183,11 +23208,22 @@ 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... Compiling pre_modify.F... Compiling pre_multip.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_namiup.F... Compiling pre_natyps.F... Compiling pre_nonbon.F... @@ -23204,15 +23240,16 @@ Compiling pre_rdpdb.F... Compiling pre_rstmod.F... Compiling pre_rdrst.F... -Compiling pre_rdsgm.F... Compiling pre_rdseq.F... +Compiling pre_rdsgm.F... Compiling pre_removw.F... Compiling pre_rename.F... -Compiling pre_rot.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 @@ -23253,7 +23290,6 @@ 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_rtdbsq.F... Compiling pre_select.F... pre_select.F:45:40: @@ -23263,20 +23299,20 @@ Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... -Compiling pre_sgmsiz.F... Compiling pre_sgmnum.F... +Compiling pre_sgmsiz.F... Compiling pre_short.F... Compiling pre_slvnum.F... -Compiling pre_slvsiz.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_transl.F... Compiling pre_torang.F... +Compiling pre_transl.F... Compiling pre_wrtnam.F... Compiling pre_wrtnoe.F... Compiling pre_wrtpdb.F... @@ -23304,14 +23340,15 @@ 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_esp.F... Compiling esp_getg.F... -Compiling esp_fastesp.F... -Compiling esp_grdcnt.F... Compiling esp_getx.F... +Compiling esp_fit.F... +Compiling esp_grdcnt.F... Compiling esp_grid.F... +Compiling esp_input.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -23320,8 +23357,10 @@ 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... +Compiling esp_matinv.F... +Compiling esp_out.F... +Compiling esp_plt.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -23330,7 +23369,6 @@ 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) -Compiling esp_matinv.F... esp_input.F:444:51: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -23347,8 +23385,6 @@ 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_out.F... -Compiling esp_plt.F... Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... @@ -23389,8 +23425,8 @@ Making libraries in hessian make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian' Compiling hess_blas.F... -Making all in analytic Compiling hess_input.F... +Making all in analytic make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic' hess_input.F:40:63: @@ -23420,24 +23456,17 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic/dft' Compiling hess_anal.F... +Compiling xc_d2expl.F... Compiling hess_init.F... -Compiling hess_energyinit.F... Compiling hess_check.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic/dft' +Compiling hess_energyinit.F... Compiling nucdd_cont.F... +Compiling onedd_cont.F... Compiling nucdd_calc.F... Compiling oned_calc.F... -Compiling onedd_cont.F... Compiling get_wdens.F... Compiling onedd_calc.F... -Compiling hess_dipder.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_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -23454,6 +23483,23 @@ 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... +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_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 @@ -23470,15 +23516,6 @@ 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)). -Compiling xc_d2expl.F... Compiling twodd_cont.F... Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... @@ -23495,7 +23532,6 @@ 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 hess_wrt.F... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -23504,20 +23540,13 @@ 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... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/hessian/analytic/dft' Compiling hess_print.F... -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_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) @@ -23526,7 +23555,14 @@ 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... +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 print_dens_bit.F... Compiling shell_fock_build_ext.F... Compiling hess_utils.F... @@ -23592,18 +23628,11 @@ Compiling selci_renorm.f... Compiling selci_sread.f... Compiling selci_swrite.f... -Compiling pkcon.F... -Compiling wthcon.f... -Compiling wtconf.f... -Compiling vadd.f... tqlrat.f:108:16: 108 | if (e2(m) .le. c) go to 120 | ^ Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -Compiling idmin.f... -Compiling isum.f... -Compiling rd1.F... tqlrat.f:49:26: 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag @@ -23619,8 +23648,16 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'b' was declared here +Compiling pkcon.F... +Compiling wthcon.f... +Compiling wtconf.f... +Compiling vadd.f... +Compiling idmin.f... +Compiling isum.f... +Compiling rd1.F... Compiling fcidim.F... Compiling axb.f... +Compiling axbt.f... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -23639,6 +23676,7 @@ 61 | call selci_ulab16(buf(lbuf),info,4) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to INTEGER(2) +Compiling gettim.f... rd1.F:64:72: 64 | call selci_ulab8(buf(nipbuf+1),ibuf,2*num) @@ -23679,22 +23717,22 @@ 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 gettim.f... -Compiling axbt.f... Compiling cputm.c... Compiling minit.F... Compiling mxmb.f... Compiling selci_check.f... Compiling davids.F... -Compiling sigma.F... -Compiling conf.F... -Compiling ci.F... -Compiling initci.F... cputm.c: In function 'cputm_': cputm.c:20:6: warning: old-style function definition [-Wold-style-definition] 20 | void cputm_(ai) | ^~~~~~ +Compiling sigma.F... +Compiling conf.F... +Compiling ci.F... +Compiling initci.F... Compiling rdhead.F... +Compiling loada.F... +Compiling load.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -23738,7 +23776,6 @@ 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... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -23757,7 +23794,6 @@ 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 mkinta.F... Compiling pconls.F... Compiling makeh.F... @@ -23771,13 +23807,13 @@ Compiling makehs.F... Compiling eirerj.F... Compiling loadab.F... -Compiling couple.c... Compiling gtijkl.F... +Compiling couple.c... Compiling eijkj.F... Compiling makhdb.F... Compiling eijil.F... -Compiling mknsneed.F... Compiling eijkl.F... +Compiling mknsneed.F... Compiling putinb.F... Compiling inicij.F... Compiling ointer.F... @@ -23794,8 +23830,6 @@ 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)). -Compiling mkindx.F... -Compiling slect.F... selci_select.F:122:25: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -23804,6 +23838,8 @@ 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... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -23836,6 +23872,7 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tester.F... ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -23868,14 +23905,12 @@ 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 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) @@ -23884,7 +23919,6 @@ 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)). -Compiling orbanal.F... stool.F:77:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -23901,6 +23935,7 @@ 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)). +Compiling restin.F... stool.F:106:25: 90 | call rcv(21, new, mitob(1), len, islave, node, isync) @@ -23909,6 +23944,7 @@ 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 orbanal.F... Compiling selci_hpp.F... Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/selci' @@ -23923,14 +23959,14 @@ Making libraries in dplot make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dplot' -Compiling get_grid.F... Compiling dplot.F... +Compiling get_grid.F... Compiling create_contour.F... Compiling dmat.F... Compiling errmem.F... -Compiling get_charges.F... -Compiling dplot_input.F... Compiling get_dens.F... +Compiling dplot_input.F... +Compiling get_charges.F... Compiling dplot_defgrid.F... Compiling dplot_dump.F... Compiling dplot_dos.F... @@ -23944,16 +23980,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling get_transden.F... -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 +Compiling get_diffden.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -23962,7 +23989,6 @@ 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... get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24018,6 +24044,16 @@ 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_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24088,10 +24124,10 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/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_grad_doit.F... Compiling mp2_make_tot_wdens.F... -Compiling mp2_make_cphf_rhs.F... Compiling mp2_make_dip_mom.F... Compiling mp2_pstat.F... Compiling mp2_input.F... @@ -24114,14 +24150,6 @@ 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)) @@ -24146,8 +24174,16 @@ 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... +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)). Compiling mp2_read_tiajb.F... +Compiling mp2_back_transform.F... Compiling mp2_pijab_uhf.F... Compiling mp2_wijab_uhf.F... Compiling mp2_lai_uhf.F... @@ -24170,14 +24206,6 @@ 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: - - 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, '+') @@ -24186,6 +24214,14 @@ 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_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_back_transform.F:377:55: 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -24208,10 +24244,10 @@ 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_prob.F... -Compiling qhop_init.F... Compiling qhop_dsite.F... Compiling qhop_pindex.F... +Compiling qhop_prob.F... +Compiling qhop_init.F... Compiling qhop_final.F... qhop_setup.F:357:39-48: @@ -24255,24 +24291,24 @@ 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_eldmap.F... -Compiling hnd_elpiso.F... Compiling hnd_elfmap.F... -Compiling hnd_elfcon.F... Compiling hnd_elpmap.F... +Compiling hnd_eldmap.F... +Compiling hnd_elpiso.F... Compiling hnd_spind.F... -Compiling hnd_mtpcon.F... +Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... -Compiling prop_input.F... +Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... -hnd_spind.F:214:59: +Compiling prop_input.F... +hnd_elpmap.F:147:35: - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 + 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 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) + 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_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -24281,22 +24317,6 @@ 115 | & dbl_mb(k_efcc))) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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)). hnd_efgmap.F:255:49: 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) @@ -24320,14 +24340,30 @@ 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_elpmap.F:147:35: +hnd_spind.F:214:59: - 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 ...... - 147 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 + 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)). hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -24336,28 +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)). -Compiling prop.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 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... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -24398,15 +24412,35 @@ 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) +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 prop.F... +Compiling prp.F... +Compiling hnd_mulken.F... +Compiling wnbofile.F... Compiling wefgfile.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 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') @@ -24417,6 +24451,8 @@ 85 | integer lfn | ^~~ note: 'lfn' was declared here +Compiling hnd_property.F... +Compiling giaofock.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -24433,26 +24469,26 @@ 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)). -whypfile.F:302:72: +Compiling hnd_giaox.F... +wshldfile.F:296:72: - 302 | open (lfn, file=fname_hyp, status='unknown') + 296 | open (lfn, file=fname_shield, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:15: +wshldfile.F:73:15: - 82 | integer lfn + 73 | integer lfn | ^~~ note: 'lfn' was declared here -Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... -wshldfile.F:296:72: +whypfile.F:302:72: - 296 | open (lfn, file=fname_shield, status='unknown') + 302 | open (lfn, file=fname_hyp, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:15: +Compiling hnd_hyperfine_zora.F... +whypfile.F:82:15: - 73 | integer lfn + 82 | integer lfn | ^~~ note: 'lfn' was declared here Compiling hnd_gshift_zora.F... @@ -24473,17 +24509,21 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... +Compiling hnd_diag.F... giaofock.F:930:72: 930 | g_dens=g_dens0 | ^ Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_spinspin.F... 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 hnd_sdfc.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -24504,41 +24544,6 @@ 45 | integer nblocks | ^~~~~~~ note: 'nblocks' was declared here -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 giao_aotomo.F... -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... -Compiling hnd_sdfc.F... -Compiling hnd_psoten.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 hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -24547,6 +24552,31 @@ 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)). +Compiling hnd_psoten.F... +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 hnd_dsoten.F... hnd_giaox_zora.F:352:60: @@ -24572,7 +24602,43 @@ 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) +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 prop_atom.F... +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.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 +Compiling aoresponse.F... +Compiling aoresponse_beta.F... +Compiling aor_write_roadata.F... giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -24593,32 +24659,6 @@ 366 | integer npol,ntot | ^~~~ note: 'ntot' was declared here -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -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) aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -24627,6 +24667,14 @@ 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_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)). aoresponse_driver.F:942:26: 704 | if (.not.ga_destroy(g_temp)) call @@ -24635,20 +24683,14 @@ 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) -Compiling int_mpole_1ega.F... -aoresponse_driver_new.F:256:21: +aoresponse.F:636:58: - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 ...... - 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... -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... + 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 @@ -24657,15 +24699,38 @@ 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)). -aoresponse.F:636:58: +Compiling aoresponse_beta2.F... +Compiling fiao_f1_movecs.F... +hnd_hyperfine_zora.F:213:10: - 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)). -Compiling aor_r1_tensor.F... + 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 aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -24674,6 +24739,7 @@ 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.F... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -24683,6 +24749,18 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling aor_r1_tensor_giao.F... +Compiling aor_r1_beta.F... +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_anl.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -24731,48 +24809,6 @@ 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) -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... -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 aor_r1_beta_anl.F... Compiling giao_b1_movecs.F... giao_b1_movecs.F:355:26: @@ -24784,6 +24820,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling fiao_b1_movecs.F... Compiling get_vecB1.F... +Compiling get_vecF1.F... +Compiling aor_get_fiaoints.F... +Compiling aor_get_giaoints.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -24792,12 +24831,8 @@ 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_vecF1.F... -Compiling aor_get_fiaoints.F... -Compiling aor_get_giaoints.F... Compiling aoresponse_giao_rhs.F... Compiling get_alfaorbeta_reim.F... -Compiling CalcPerturbedTDPmat1.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -24806,8 +24841,6 @@ 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 localization_driver.F... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -24816,8 +24849,12 @@ 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 CalcPerturbedTDPmat1.F... +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 )) @@ -24826,10 +24863,6 @@ 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 hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -24850,12 +24883,23 @@ 367 | & caseAO,ind1,ind2 | ^~~~ note: 'ind2' was declared here +Compiling giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... Compiling raman_input.F... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 | ^ Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +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:206:22: 206 | & caseAO,ind1,ind2 @@ -24871,16 +24915,17 @@ 206 | & 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)). Compiling raman.F... 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)). waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -24889,6 +24934,7 @@ 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... giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -24897,7 +24943,8 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling hnd_eldmap_grid.F... +Compiling prop_grid.F... +Compiling prop_polfromsos.F... task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -24914,17 +24961,6 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling prop_moldenfile.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)). -Compiling prop_grid.F... -Compiling prop_polfromsos.F... raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -25012,27 +25048,6 @@ Compiling hnd_coschg.F... Compiling cosmo_input.F... Compiling cosmo_initialize.F... -Compiling cosmo_tidy.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_def_radii.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)). -Compiling gepol_lib.F... -Compiling cosmo_charges.F... -Compiling grad_hnd_cos.F... mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) @@ -25093,6 +25108,19 @@ 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) +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... Compiling cosmo_thomson.F... cosmo_def_radii.F:271:52: @@ -25102,6 +25130,62 @@ 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)). +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)). +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) +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)). +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:640:43: 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -25118,14 +25202,6 @@ 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) -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:956:55: 956 | if (.not.rtdb_put(rtdb,'cosmo:n_raw',mt_int,1,nefc)) @@ -25174,46 +25250,6 @@ 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) -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)). -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:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -25646,8 +25682,8 @@ Compiling D1dB.F... Compiling Dne.F... Compiling Dnex.F... -Compiling skew.F... Compiling Dne_omp.F... +Compiling skew.F... Compiling D1dB-mpi.F... Compiling D1dBs-mpi.F... Dne_omp.F:595:19: @@ -25666,14 +25702,6 @@ 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, @@ -25714,6 +25742,14 @@ 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) +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) Dne.F:3254:22: 1028 | > Ain(shift), 2*npack1, @@ -25922,13 +25958,17 @@ Compiling D3dB-new.F... Compiling D3dBs-new.F... Compiling generate_map_indexes.F... -Compiling hcurve.c... Compiling hilbert.c... +Compiling hcurve.c... Compiling olist.c... -Compiling D3dBs_pfft.F... -Compiling D3dB-mpi.F... Compiling trans.F... Compiling D3dB_pfft.F... +Compiling D3dBs_pfft.F... +Compiling D3dB-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) + | ^~~~~~~~~~~ Compiling D3dBs-mpi.F... olist.c: In function 'create_olist': olist.c:13:9: warning: old-style function definition [-Wold-style-definition] @@ -25950,10 +25990,6 @@ 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) @@ -26069,78 +26105,6 @@ 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_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_pfft.F:972:24: 972 | call srfftf(nx,A(1,i),tmpx) @@ -26291,6 +26255,78 @@ 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)), @@ -26808,9 +26844,9 @@ 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_pfft.F... Compiling C3dB-new.F... Compiling c_trans.F... +Compiling C3dB_pfft.F... Compiling C3dB-mpi.F... C3dB-new.F:841:61: @@ -27168,15 +27204,15 @@ make[5]: Entering 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' Compiling dgemm_omp.F... -Compiling daxpy_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 sgemm_omp.F... Compiling zgemm_omp.F... Compiling ffw_multiply_omp_group.F... +Compiling sgemm_omp.F... +Compiling ffm_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' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libnwpwlib.lock @@ -27191,10 +27227,25 @@ Compiling control.F... Compiling psi_get_ne.F... Compiling psi_get_version.F... -Compiling psi_get_header.F... Compiling cpsi_get_header.F... +Compiling psi_get_header.F... Compiling rho_check_header.F... Compiling get_psp_type.F... +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) +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) psi_get_header.F:53:25: 52 | call iread(4,version,1) @@ -27258,52 +27309,6 @@ 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) -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) -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) -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) psi_get_ne.F:53:22: 52 | call iread(4,version,1) @@ -27431,6 +27436,37 @@ 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) +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) control.F:5103:26: 5103 | > dbl_mb(kvs(1))) @@ -27582,10 +27618,10 @@ 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 cram.F... Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... @@ -27778,8 +27814,8 @@ 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' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... @@ -27790,9 +27826,9 @@ Compiling xyz.F... Compiling ion.F... Compiling katm_list.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling fcoord.f... Compiling seperate_molpsp.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... seperate_molpsp.F:199:72: @@ -27988,17 +28024,17 @@ Compiling pspw_bond.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' +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-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] 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 @@ -28014,46 +28050,74 @@ Compiling hgh_parse.c... Compiling cpi_parse.c... Compiling teter_parse.c... -Compiling qmmm_parse.c... Compiling carter_parse.c... -Compiling get_word.c... +Compiling qmmm_parse.c... Compiling name.c... Compiling loggrid.c... +Compiling get_word.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]; +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; | ^~~~ -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) - | ^~~~~~~ +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; + | ^~~~~~~~~~~ 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) @@ -28126,81 +28190,46 @@ pred_cor.c:641:9: warning: old-style function definition [-Wold-style-definition] 641 | double Derivative5_5(i,f) | ^~~~~~~~~~~~~ -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; +hgh_parse.c: In function 'hgh_parse_': +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) + | ^~~~~~~~ +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; | ^~~~ -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; +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; + | ^~~~~~~~ +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) + | ^~~~~~~ +hgh_parse.c:25:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] + 25 | int lmax_out,locp_out; + | ^~~~~~~~ +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: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; - | ^~~~~~~~~~~ loggrid.c: In function 'init_LogGrid': loggrid.c:65:7: warning: old-style function definition [-Wold-style-definition] 65 | void init_LogGrid(Z) @@ -28229,48 +28258,49 @@ loggrid.c:344:8: warning: old-style function definition [-Wold-style-definition] 344 | double Norm_LogGrid(M,gamma,u) | ^~~~~~~~~~~~ +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; + | ^~~~ 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) | ^~~~~~~~~~~~~~~~~~ +qmmm_parse.c:45:41: warning: unused variable 's_sigma' [-Wunused-variable] + 45 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; + | ^~~~~~~ loggrid.c: In function 'Derivative_LogGrid': loggrid.c:408:9: warning: old-style function definition [-Wold-style-definition] 408 | void Derivative_LogGrid(f,df) | ^~~~~~~~~~~~~~~~~~ -qmmm_parse.c: In function 'qmmm_parse_': -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; - | ^ +Compiling grids.c... +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_': -teter_parse.c: In function 'teter_parse_': -qmmm_parse.c:52:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 52 | int argc; - | ^~~~ cpi_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 60 | int argc,value; | ^~~~ -qmmm_parse.c:45:41: warning: unused variable 's_sigma' [-Wunused-variable] - 45 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ 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) | ^~~~~~~~~~ -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; - | ^~ -Compiling grids.c... 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': spline.c: In function 'Spline': spline.c:73:6: warning: old-style function definition [-Wold-style-definition] 73 | void Spline(x,y,n,yp1,ypn,y2) @@ -28287,6 +28317,12 @@ spline.c:232:9: warning: old-style function definition [-Wold-style-definition] 232 | void Log_to_Linear_zero(ulog,rl,ulin) | ^~~~~~~~~~~~~~~~~~ +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; + | ^ grids.c: In function 'init_Grids': grids.c:40:9: warning: old-style function definition [-Wold-style-definition] 40 | void init_Grids(Np) @@ -28305,9 +28341,6 @@ | | double * | 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) @@ -28320,7 +28353,6 @@ atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] 546 | int st; | ^~ -pauli.c: In function 'R_Pauli': atom.c: In function 'print_Atom': atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; @@ -28329,20 +28361,11 @@ atom.c:723:1: warning: old-style function definition [-Wold-style-definition] 723 | set_Solver_Atom (solver) | ^~~~~~~~~~~~~~~ +Compiling schrodin.c... schrodin.c: In function 'R_Schrodinger': -pauli.c:31:6: warning: old-style function definition [-Wold-style-definition] - 31 | void R_Pauli(n,l,Z,v,mch,Eig,u,uprime) - | ^~~~~~~ schrodin.c:31:6: warning: old-style function definition [-Wold-style-definition] 31 | void R_Schrodinger(n,l,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, - | ^~~~ 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) @@ -28351,6 +28374,20 @@ 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 pauli.c... +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) + | ^~~~~~~~~~~~~~~ +pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 365 | node, + | ^~~~ 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); @@ -28391,8 +28428,6 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -Compiling zora.c... -Compiling dft.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); @@ -28414,28 +28449,19 @@ 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; | ^~ -Compiling hartree.c... 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) | ^~~~~~~~~ -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; - | ^~ Compiling dirac_exchange.c... +Compiling perdew_wang.c... +Compiling perdew_zunger.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) @@ -28444,16 +28470,7 @@ 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... perdew_zunger.c: In function 'R_Perdew_Zunger': -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_zunger.c:47:7: warning: old-style function definition [-Wold-style-definition] 47 | void R_Perdew_Zunger(rho,Vc,Ec,Pc) | ^~~~~~~~~~~~~~~ @@ -28466,10 +28483,30 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ +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 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) @@ -28483,10 +28520,7 @@ 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... -Compiling revpbe_exchange.c... -Compiling revpbe_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) @@ -28494,6 +28528,8 @@ pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ +Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... 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) @@ -28505,35 +28541,35 @@ 49 | double onesixth; | ^~~~~~~~ Compiling becke_exchange.c... +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... +revpbe_correlation.c: In function 'R_revPBE_Correlation': revpbe_exchange.c: In function 'R_revPBE_Exchange': +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_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) | ^~~~~~~~~~~~~~~~ -Compiling lyp_correlation.c... becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; | ^~~~ @@ -28587,7 +28623,6 @@ 163 | void solve_Hamann(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, | ^~~~~~~~~~~~ Compiling troullier.c... -Compiling xpansion.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, @@ -28599,12 +28634,10 @@ 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... -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 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, @@ -28616,27 +28649,6 @@ 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... -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 '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; @@ -28653,7 +28665,24 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -Compiling generate_rho_semicore.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; + | ^~~~~~~~~~ +Compiling psp1d.c... +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; + | ^~~~ psp1d.c: In function 'print_Psp': psp1d.c:606:9: warning: old-style function definition [-Wold-style-definition] 606 | void print_Psp(fp) @@ -28662,6 +28691,13 @@ psp1d.c:681:6: warning: old-style function definition [-Wold-style-definition] 681 | void set_Solver_Psp(solver) | ^~~~~~~~~~~~~~ +Compiling generate_rho_semicore.c... +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, + | ^~~~~~~~~ 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) @@ -28669,11 +28705,13 @@ Compiling debug.c... Compiling rhamann.c... Compiling rtroullier.c... +Making all in paw_atom +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... +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; @@ -28699,8 +28737,6 @@ 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-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' 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); @@ -28723,8 +28759,8 @@ 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_basis.c... Compiling paw_scattering.c... Compiling paw_schrodin.c... @@ -28734,15 +28770,6 @@ Compiling paw_potential.c... Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... -Compiling paw_hartree.c... -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_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); @@ -28897,27 +28924,35 @@ 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_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_atom.c: In function 'paw_init_paw_atom': 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_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_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ 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_orbitals.c: In function 'paw_solve_scattering_orbitals': +Compiling paw_hartree.c... +paw_scattering.c: In function 'paw_solve_paw_scattering': +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_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ +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; | ^~~~~~~~~~~ @@ -28928,6 +28963,7 @@ 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; | ^~~~~ @@ -29024,22 +29060,22 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/pseudopotential' Making all in utilities make[5]: 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' Making all in paw_utilities +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' -Compiling nwpw_scratch.F... Compiling nwpw_filefind.F... +Compiling nwpw_scratch.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... -Compiling nwpw_spline.F... Compiling nwpw_interp.F... +Compiling nwpw_spline.F... Compiling kerker_G.F... -Compiling cpmd_properties.F... Compiling nwpw_rdf.F... +Compiling cpmd_properties.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-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling auto_corr.F... pair_distab.F:61:43: @@ -29048,7 +29084,6 @@ 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 generate_unfolded_xyz.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -29057,6 +29092,7 @@ 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... @@ -29076,9 +29112,6 @@ Compiling log_integrate.F... Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... -Compiling analysis_expansion_coef.F... -Compiling nwpw_double_factorial.F... -Compiling nwpw_kbpp_ray.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -29087,6 +29120,8 @@ 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 analysis_expansion_coef.F... +Compiling nwpw_double_factorial.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -29095,23 +29130,11 @@ 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... Compiling BA_memory.F... -Compiling btdb.F... -Compiling beom.F... -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_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -29136,7 +29159,19 @@ 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 task_paulsmatrix.F... +nwpw_talker.c: In function 'nwpw_talker_': +Compiling btdb.F... +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; + | ^~~~~~~ +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]; @@ -29156,8 +29191,9 @@ nwpw_emachine.c:945:8: warning: unused variable 'i' [-Wunused-variable] 945 | int i; | ^ -Compiling nwpw_cosmo.F... +Compiling task_paulsmatrix.F... Compiling nwpw_born.F... +Compiling nwpw_cosmo.F... Compiling nwpw_cdft.F... Compiling nwpw_fftpack3d.F... nwpw_fftpack3d.F:246:21: @@ -29216,14 +29252,6 @@ 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)) @@ -29232,6 +29260,14 @@ 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_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -29297,9 +29333,9 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling nwpw_compcharge.F... -Compiling nwpw_gintegrals3.F... -Compiling nwpw_gaunt.F... Compiling nwpw_xc.F... +Compiling nwpw_gaunt.F... +Compiling nwpw_gintegrals3.F... Compiling nwpw_vosko.F... Compiling nwpw_gga.F... Compiling nwpw_SpecialKummer.F... @@ -29534,20 +29570,20 @@ Compiling fractional.F... Compiling frac_occ_input.F... Compiling frac_occ.F... -frac_occ_input.F:126:26: +frac_occ.F:54:26: - 106 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,norbs)) + 31 | if (.not. btdb_get(rtdb,rtdb_name,mt_int,1,num_states)) | 2 ...... - 126 | > dbl_mb(occ(1)))) + 54 | > 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: +frac_occ_input.F:126:26: - 31 | if (.not. btdb_get(rtdb,rtdb_name,mt_int,1,num_states)) + 106 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,norbs)) | 2 ...... - 54 | > dbl_mb(occ(1)))) + 126 | > 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-openmpi/src/nwpw/nwpwlib/fractional' @@ -29662,8 +29698,8 @@ Making all in MetaDynamics 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_aux.F... Compiling metadynamics_input.F... +Compiling metadynamics_aux.F... Compiling metadynamics.F... metadynamics_aux.F:227:14: @@ -30846,9 +30882,10 @@ 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' -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' 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... Compiling md_xs.F... md_xs_input.F:125:50: @@ -30891,7 +30928,6 @@ 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)). -Compiling feff6Lib.F... feff6Lib.F:163:19: 163 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, @@ -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_add.F... Compiling nwpwxc_query.F... +Compiling nwpwxc_add.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' @@ -31014,9 +31050,9 @@ 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_b88.F... Compiling nwpwxc_x_camlsd.F... Compiling nwpwxc_x_campbe.F... Compiling nwpwxc_x_cams12.F... @@ -31040,8 +31076,8 @@ 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_m06.F... Compiling nwpwxc_c_opt.F... Compiling nwpwxc_c_p91.F... Compiling nwpwxc_c_p91_vwn5.F... @@ -31074,11 +31110,22 @@ Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... +Compiling nwpwxc_x_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; + | ^~~~~~ +Compiling nwpwxc_c_b97.F... +Compiling nwpwxc_xc_kt1.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' +Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31095,13 +31142,6 @@ 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) -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:1311:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31166,22 +31206,8 @@ 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_b97.F... -Compiling nwpwxc_c_b97.F... -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... -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; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -31194,21 +31220,21 @@ nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here 553 | double Gec_b0_rb,Gec_b0_rbrb; | ^~~~~~~~~ +Compiling nwpwxc_c_perdew86.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] +Compiling nwpwxc_x_pw6.F... +Compiling nwpwxc_x_pw91.F... +Compiling nwpwxc_x_b86b.F... +Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... -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:1785:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31297,6 +31323,16 @@ 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 @@ -31396,8 +31432,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/libraryps' Making all in pspw make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw' -Compiling task_pspw.F... Making all in lib +Compiling task_pspw.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib' Making all in psi make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/psi' @@ -31405,12 +31441,12 @@ Compiling dipole.F... Compiling dipole_efield.F... Compiling orthocheck.f... -Compiling psi.F... Compiling psi_spin2.F... +Compiling psi.F... Compiling geodesic.F... -Compiling geodesic2.F... Compiling psi_dmatrix.F... Compiling Grassman.F... +Compiling geodesic2.F... Compiling psi_read.F... Compiling psi_write.F... Compiling rho_write.F... @@ -31421,39 +31457,6 @@ 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) - | 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)). -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) -Compiling rho_read.F... psi_read.F:93:25: 92 | call iread(5,version,1) @@ -31461,70 +31464,6 @@ 93 | 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_read.F... -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_read.F:96:25: 92 | call iread(5,version,1) @@ -31645,6 +31584,102 @@ 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) +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)). +Compiling rho_read.F... +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) + | 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) rho_read.F:82:25: 81 | call iread(5,version,1) @@ -31652,13 +31687,6 @@ 82 | call iread(5,nfft,3) | 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) rho_read.F:104:56: 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) @@ -31667,6 +31695,15 @@ 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... +Compiling v_psi_write.F... +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) v_psi_read.F:92:22: 88 | call iread(5,version,1) @@ -31691,7 +31728,6 @@ 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) -Compiling v_psi_write.F... v_psi_write.F:101:26: 100 | call iwrite(6,version,1) @@ -31699,8 +31735,6 @@ 101 | 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_psi_new.F... -Compiling psi_new.F... v_psi_write.F:104:26: 100 | call iwrite(6,version,1) @@ -31709,6 +31743,9 @@ 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... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -31717,10 +31754,11 @@ 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)). -Compiling psi_history.F... -Compiling psi_write_filename.F... Compiling psi_read_filename.F... +Compiling psi_write_filename.F... Compiling polarizability.F... +Compiling berry_phase_pol.F... +Compiling rho_symmetrizer.F... psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -31752,7 +31790,6 @@ 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 berry_phase_pol.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -31816,7 +31853,6 @@ 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 rho_symmetrizer.F... psi.F:5993:40: 5747 | > rho,dbl_mb(rho_ptr)) @@ -32131,8 +32167,8 @@ 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... psi_H.F:113:42: 107 | > dbl_mb(Hpsi_r(1))) @@ -32372,21 +32408,22 @@ 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' -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' make[7]: Entering 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' Compiling v_bwexc_all.F... Compiling v_exc.F... -Compiling v_mexc.F... Compiling v_dirac.F... +Compiling v_mexc.F... Compiling v_bwexc_euv.F... Compiling v_bwexc.F... Compiling nwpw_meta_gga.F... Compiling pbe96.f... Compiling pbesol.f... -Compiling revpbe.f... Compiling blyp.f... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +Compiling revpbe.f... +Compiling b3lyp.F... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -32403,30 +32440,7 @@ 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_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 bnl2007_x.F... -Compiling hsepbe.F... -Compiling beef_gga.f... v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -32527,8 +32541,28 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here -Compiling pw92c.f... -Compiling vs98.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... +Compiling beef_gga.f... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -32569,18 +32603,19 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here +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 pbe96c.f... Compiling m06-l.f... -Compiling vdw_DF_kernel.F... Compiling vdw-DF.F... +Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) @@ -32599,6 +32634,7 @@ 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 @@ -32850,10 +32886,10 @@ Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... Compiling psp_stress.F... -Compiling semicore.F... Compiling semicore_force.F... -Compiling psp_U.F... Compiling psp_ld.F... +Compiling semicore.F... +Compiling psp_U.F... psp_stress.F:558:22: 557 | call iread(5,version,1) @@ -32938,6 +32974,36 @@ 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_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:825:72: 825 | density_total = density(1)+density(ispin) @@ -32958,34 +33024,34 @@ 817 | real*8 density_total,density(2),edftu1,pdftu1 | ^~~~~~~~~~ note: 'density' declared here -psp_olddebug.F:227:72: +psp_U.F:394:72: - 227 | > dbl_mb(sum(1)+3*(n-1))) + 394 | > dbl_mb(asum(1)+3*(n-1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: +psp_U.F:200:15: - 35 | integer G(3),npack1,nion,nu + 200 | integer G(3),npack1,nion,nu | ^~~~ note: 'g[0]' was declared here -psp_olddebug.F:229:72: +psp_U.F:396:72: - 229 | > dbl_mb(sum(1)+1+3*(n-1))) + 396 | > dbl_mb(asum(1)+1+3*(n-1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: +psp_U.F:200:15: - 35 | integer G(3),npack1,nion,nu + 200 | integer G(3),npack1,nion,nu | ^~~~ note: 'g[1]' was declared here -psp_olddebug.F:231:72: +psp_U.F:398:72: - 231 | > dbl_mb(sum(1)+2+3*(n-1))) + 398 | > dbl_mb(asum(1)+2+3*(n-1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: +psp_U.F:200:15: - 35 | integer G(3),npack1,nion,nu + 200 | integer G(3),npack1,nion,nu | ^~~~ note: 'g[2]' was declared here paw.F:379:72: @@ -33179,36 +33245,6 @@ 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) -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) @@ -33580,11 +33616,6 @@ 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)) @@ -33615,6 +33646,11 @@ 1920 | 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:3534:72: 3534 | > dbl_mb(sum(1))) @@ -33734,30 +33770,6 @@ 93 | > s, | 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_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:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -33798,6 +33810,30 @@ 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_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-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 @@ -33896,26 +33932,18 @@ Making all in kbpp make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/kbpp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/kbpp' +Compiling psp_formatter_input.F... Compiling psp_stress_formatter.F... -Compiling pawppv1.F... Compiling psp_formatter.F... +Compiling pawppv1.F... +Compiling hghppv1.F... Compiling HGH_local.F... Compiling HGH_nonlocal.F... -Compiling hghppv1.F... -Compiling psp_formatter_input.F... Compiling Tesseral.F... Compiling kbppv3.F... Compiling kbppv3-stress.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)). pawppv1.F:120:48: 112 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -33924,6 +33952,14 @@ 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) +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)). pawppv1.F:430:23: 428 | call iwrite(2,psp_type,1) @@ -34020,62 +34056,78 @@ 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: +psp_stress_formatter.F:79:33: - 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.F:110:48: + 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: - 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 + 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:371:23: +hghppv1.F:121:27: - 369 | call iwrite(2,psp_type,1) + 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 - 370 | call iwrite(2,version,1) - 371 | call iwrite(2,ngrid,3) + 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) -kbppv3.F:374:23: +hghppv1.F:362:23: - 372 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 - 373 | call cwrite(2,atom,2) - 374 | call dwrite(2,amass,1) + 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) -kbppv3.F:375:23: +hghppv1.F:363:23: - 372 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 ...... - 375 | call dwrite(2,zv,1) + 363 | 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: +hghppv1.F:380:41: - 372 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 ...... - 392 | if (version.eq.4) call dwrite(2,rlocal,1) + 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) -kbppv3.F:393:23: +hghppv1.F:382:23: - 372 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 ...... - 393 | call dwrite(2,rcore,1) + 382 | call dwrite(2,rcore,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) @@ -34091,70 +34143,54 @@ 322 | 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:121:27: +kbppv3.F:110:48: - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 + 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 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: + 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: - 357 | call iwrite(2,psp_type,1) + 369 | call iwrite(2,psp_type,1) | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) + 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) -hghppv1.F:362:23: +kbppv3.F:374:23: - 360 | call dwrite(2,unita,9) + 372 | call dwrite(2,unita,9) | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) + 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) -hghppv1.F:363:23: +kbppv3.F:375:23: - 360 | call dwrite(2,unita,9) + 372 | call dwrite(2,unita,9) | 2 ...... - 363 | call dwrite(2,zv,1) + 375 | 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: +kbppv3.F:392:41: - 360 | call dwrite(2,unita,9) + 372 | call dwrite(2,unita,9) | 2 ...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) + 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) -hghppv1.F:382:23: +kbppv3.F:393:23: - 360 | call dwrite(2,unita,9) + 372 | call dwrite(2,unita,9) | 2 ...... - 382 | call dwrite(2,rcore,1) + 393 | 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)) @@ -34180,8 +34216,6 @@ Compiling aorbs_formatter.F... Compiling kbpp_orb.F... Compiling integrate_kbpp_orb.F... -Compiling integrate_pawppv1.F... -Compiling integrate_paw_ray.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34213,31 +34247,10 @@ 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) @@ -34246,6 +34259,14 @@ 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_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.F:434:23: 432 | call dwrite(2,unita,9) @@ -34278,11 +34299,27 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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) @@ -34339,7 +34376,6 @@ 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3e_stress.F... kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34363,6 +34399,12 @@ 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... +Compiling integrate_e_stress_new.F... +Compiling integrate_e_stress_ray.F... kbppv3d.F:297:72: 297 | > ierr) @@ -34423,12 +34465,6 @@ 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^~~~~~~~~ note: 'sc_r_indx' declared here -Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... -Compiling integrate_kbppv3e_ray.f... -Compiling integrate_e_stress.F... -Compiling integrate_e_stress_new.F... -Compiling integrate_e_stress_ray.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/kbpp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/kbpp' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libpspw.lock @@ -34442,62 +34478,71 @@ 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_expander.F... Compiling wvfnc_new.F... -Compiling wvfnc_reformat.F... Compiling wvfnc_expander_input.F... +Compiling wvfnc_expander.F... +Compiling wvfnc_reformat.F... Compiling wvfnc_ionize.F... -Compiling wvfnc_convert_restricted.F... Compiling wvfnc_adjust.F... +Compiling wvfnc_convert_restricted.F... Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... -Compiling v_wvfnc_new.F... -wvfnc_expander.F:63:19: +wvfnc_init_input.F:244:43: - 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: + 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: - 62 | call iread(5,version,1) - | 2 + 234 | > mt_int,1,nup)) + | 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: + 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: - 75 | call iwrite(6,version,1) + 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)). +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_init.F:115:20: + + 114 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,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_expander.F:79:20: +wvfnc_init.F:118:20: - 75 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 ...... - 79 | call iwrite(6,ne,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_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: +wvfnc_init.F:141:22: - 77 | call dwrite(6,unita,9) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 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)). +Compiling v_wvfnc_new.F... wvfnc_new.F:169:20: 168 | call iwrite(6,version,1) @@ -34505,14 +34550,6 @@ 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_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_new.F:172:20: 168 | call iwrite(6,version,1) @@ -34553,53 +34590,6 @@ 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_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)). -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_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_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_reformat.F:67:19: 66 | call iread(5,version,1) @@ -34607,13 +34597,6 @@ 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_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:70:19: 66 | call iread(5,version,1) @@ -34653,115 +34636,90 @@ 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)). -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_convert_restricted.F:60:19: +wvfnc_ionize.F:84:19: - 59 | call iread(5,version,1) + 83 | call iread(5,version,1) | 2 - 60 | call iread(5,ngrid,3) + 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:63:19: +wvfnc_ionize.F:87:19: - 59 | call iread(5,version,1) + 83 | call iread(5,version,1) | 2 ...... - 63 | call iread(5,ne,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_convert_restricted.F:78:20: +wvfnc_ionize.F:102:20: - 77 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 - 78 | call iwrite(6,ngrid,3) + 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_convert_restricted.F:81:20: +wvfnc_ionize.F:105:20: - 77 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 ...... - 81 | call iwrite(6,nne,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_convert_restricted.F:102:23: +wvfnc_ionize.F:128:23: - 61 | call dread(5,unita,9) + 85 | call dread(5,unita,9) | 2 ...... - 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 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_convert_restricted.F:105:24: +wvfnc_ionize.F:134:26: - 79 | call dwrite(6,unita,9) - | 2 + 103 | call dwrite(6,unita,9) + | 2 ...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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:115:19: +wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) | 2 -...... - 115 | call iread(5,ngrid,3) + 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_convert_restricted.F:118:19: +wvfnc_convert_restricted.F:63:19: 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) -wvfnc_ionize.F:87:19: - - 83 | call iread(5,version,1) - | 2 -...... - 87 | call iread(5,ne,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_ionize.F:102:20: +wvfnc_convert_restricted.F:78:20: - 101 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 - 102 | call iwrite(6,ngrid,3) + 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_ionize.F:105:20: +wvfnc_convert_restricted.F:81:20: - 101 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 ...... - 105 | call iwrite(6,nne,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_ionize.F:128:23: +wvfnc_convert_restricted.F:102:23: - 85 | call dread(5,unita,9) + 61 | call dread(5,unita,9) | 2 ...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 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_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)). v_wvfnc_new.F:60:20: 59 | call iwrite(6,version,1) @@ -34785,6 +34743,38 @@ 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_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_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_init.F:46:59: 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) @@ -34816,6 +34806,52 @@ 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_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_adjust.F:163:19: 162 | call iread(5,version,1) @@ -34929,6 +34965,7 @@ Compiling pspw_wannier_input.F... Compiling pspw_wannier.F... Compiling silvestrelli_overlap.F... +Compiling silvestrelli_minimize.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -34937,31 +34974,31 @@ 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... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... -Compiling pspw_translate.F... -silvestrelli_overlap.F:60:72: +silvestrelli_overlap_old.F:53:72: - 60 | psis = rgrid(1) + n2ft3d + 53 | psic = rgrid(1) | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:15: +silvestrelli_overlap_old.F:38:15: - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^~~~~~~~ note: 'rgrid' declared here +Compiling pspw_translate.F... Compiling expand_cell.F... -silvestrelli_overlap_old.F:53:72: +Compiling wvfnc_expand_cell.F... +silvestrelli_overlap.F:60:72: - 53 | psic = rgrid(1) + 60 | psis = rgrid(1) + n2ft3d | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:15: +silvestrelli_overlap.F:41:15: - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^~~~~~~~ note: 'rgrid' declared here pspw_wannier2.F:236:28: @@ -34980,15 +35017,6 @@ 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)). -Compiling wvfnc_expand_cell.F... -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)). wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -35036,16 +35064,15 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling band_reformat_c_wvfnc.F... -silvestrelli_overlap.F:187:72: - - 187 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:168:15: +expand_cell.F:51:44: - 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^~~~~~~~ -note: 'rgrid' declared here + 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 makenodefunctions.F... band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -35156,7 +35183,16 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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) @@ -35190,19 +35226,19 @@ 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 cpsdv5.F... Compiling cpmd_input.F... +Compiling cpsdv5.F... Compiling cpmdv5.F... -Compiling inner_loop_md.F... Compiling mmsdv1.F... +Compiling inner_loop_md.F... cpsdv5.F:793:2: 793 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] Compiling mm_loop.F... -Compiling psi_lmbda.f... Compiling psi_lmbda_sic.f... +Compiling psi_lmbda.f... Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... Compiling psi_lmbda3.f... @@ -35254,22 +35290,7 @@ 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)). +Compiling psi_lmbda_omp.F... cpsdv5.F:998:19: 232 | call ycopy(60,0.0d0,0,E,1) @@ -35286,9 +35307,24 @@ 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 fei_output.F... Compiling psi_lmbda_paw1.f... +Compiling fei_output.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)). Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... @@ -35309,6 +35345,14 @@ 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(*)). +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:478:27: 452 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -35325,14 +35369,6 @@ 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)). -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)). make[6]: Leaving 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' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libpspw.lock @@ -35352,10 +35388,19 @@ Compiling pspw_stress.F... Compiling cgsdv5.F... Compiling cgmontecarlov1.F... +Compiling cgmdv5.F... Compiling cgoptimize1.F... Compiling mmmdv1.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... pspw_energy.F:65:51: 49 | > runme)) @@ -35372,50 +35417,65 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -cgsd_input.F:445:54: +Compiling cgsd_excited.F... +Compiling cgminimize.F... +Compiling cgsd_oep_eigenvalues.F... +mmmdv1.F:719:25: - 437 | > frac_coord) - | 2 + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 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 cgsd_excited.F... -cgsdv5.F:712:25: + 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: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 712 | > 3,dipole) + 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) -cgsdv5.F:715:25: +cgoptimize1.F:716:25: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 715 | > 3,cdipole) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:727:25: +cgoptimize1.F:719:25: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 727 | > 9,stress) + 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) -cgsdv5.F:730:25: +cgoptimize1.F:732:25: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 730 | > 6,lstress) + 732 | > 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... -Compiling cgminimize.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -35456,62 +35516,62 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:719:25: +cgsdv5.F:712:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,dipole) + 712 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:716:25: +cgsd_energy.F:281:36: - 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: + 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)). +cgsdv5.F:715:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 715 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +cgsdv5.F:727:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 727 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: +cgsdv5.F:730:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 730 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: +cgsd_energy.F:1209:19: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 ...... - 729 | > 9,stress) - | 1 + 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) -mmmdv1.F:732:25: +cgsd_energy.F:1547:19: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 ...... - 732 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 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) cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35520,14 +35580,6 @@ 1079 | > 3,dipole) | 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)). cgmdv5.F:1082:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35552,30 +35604,14 @@ 1095 | > 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: - - 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 bybminimize.F... Compiling bybminimize0.F... +Compiling bybminimize.F... Compiling bybminimize2.F... Compiling sdminimize.F... Compiling nominimize.F... @@ -35589,6 +35625,16 @@ 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... @@ -35597,6 +35643,16 @@ 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] +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 pspw_director.F:179:34: 179 | common /pspw_director_lines/ lines,nlines @@ -35612,16 +35668,6 @@ 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] -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 kp_structure.F:28:27: 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV @@ -35638,16 +35684,6 @@ 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 cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -35668,8 +35704,8 @@ 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... Compiling analysis.F... @@ -35777,8 +35813,8 @@ 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 cell_optimize.F... Compiling pspw_stress_numerical.F... Compiling pspw_force_numerical.F... Compiling force_fd.F... @@ -35920,13 +35956,13 @@ 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' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' -Compiling pspw_qmmm_input.F... +make[6]: Entering 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_LJ' Compiling pspw_qmmm.F... -Compiling pspw_2qmmm.F... +Compiling pspw_qmmm_input.F... Compiling pspw_springs.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' +Compiling pspw_2qmmm.F... pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -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[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' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/qmmm' 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' @@ -36139,8 +36175,8 @@ Making all in dplot make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/dplot' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/pspw/dplot' -Compiling pspw_dplot_input.F... Compiling pspw_dplot.F... +Compiling pspw_dplot_input.F... Compiling pspw_dplot_iteration.F... Compiling ELF.F... Compiling Ursenbach_smoother.F... @@ -36270,6 +36306,7 @@ Compiling lcao_new_dn.F... Compiling lcao_make_psi.F... Compiling lcao_write_psi.F... +Compiling lcaov1.F... wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) @@ -36310,16 +36347,6 @@ 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_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 lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -36336,7 +36363,16 @@ 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)). -Compiling lcaov1.F... +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 lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -36411,18 +36447,17 @@ 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 double_factorial.f... Compiling io_utils.F... Compiling chkerr.F... -Compiling bessel_transform.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -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... 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] double_factorial.f:15:72: 15 | end @@ -36433,6 +36468,7 @@ 1 | double precision function double_factorial(n) | ^ note: '__result_double_factorial' was declared here +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_utils' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_utils' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libpaw.lock @@ -36446,8 +36482,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/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] +Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] paw_basis.F:365:27: @@ -36750,8 +36786,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_vloc' Compiling paw_energy_vloc_atom.F... -Compiling paw_vloc.F... Compiling paw_matrix_vloc.F... +Compiling paw_vloc.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/paw_vloc' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libpaw.lock @@ -37134,7 +37170,6 @@ 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) @@ -37167,6 +37202,7 @@ 398 | > tmp,n_max) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling paw_geodesic.F... paw_geodesic.F:315:20: 315 | > dbl_mb( Vt(1)+shift2),n, @@ -37374,8 +37410,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/paw/cpsd' Compiling paw_sd.F... Compiling paw_cpmd.F... -Compiling paw_inner_loop_md.F... Compiling paw_inner_loop.F... +Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... Compiling paw_output.F... paw_inner_loop.F:327:32: @@ -37402,22 +37438,6 @@ 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_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.F:392:28: 375 | > dn_cmp_smooth, @@ -37434,14 +37454,6 @@ 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_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.F:410:32: 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) @@ -37458,6 +37470,46 @@ 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, @@ -37490,22 +37542,6 @@ 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.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:722:23: 387 | > dcpl_mb(dng(1)), @@ -37557,14 +37593,14 @@ Compiling paw_energy.F... Compiling paw_noit_energy.F... Compiling paw_gradient.F... -Compiling paw_stress.F... Compiling paw_minimizer.F... +Compiling paw_stress.F... Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... -Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... +Compiling paw_sdminimize.F... paw_minimizer.F:500:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) @@ -37614,6 +37650,14 @@ 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)) @@ -37670,14 +37714,6 @@ 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: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) @@ -37741,14 +37777,15 @@ 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/nwpw/band' Compiling band_minimizer.F... -Compiling c_cgsd_energy.F... Compiling c_cgsd_noit_energy.F... +Compiling c_cgsd_energy.F... Compiling c_cgsd_energy_gradient.F... Compiling c_cgsd_energy_stress.F... Compiling c_cgsd_excited.F... Compiling c_cgminimize.F... Compiling c_cgminimize2.F... Compiling c_cgminimizeABC.F... +Compiling c_bybminimize0.F... Compiling c_bfgsminimizeABC.F... Compiling c_bfgsminimize.F... c_cgsd_energy_stress.F:64:19: @@ -37759,7 +37796,6 @@ 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) -Compiling c_bybminimize0.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -37785,8 +37821,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling c_bybminimize.F... -Compiling c_sdminimize.F... Compiling c_bybminimize2.F... +Compiling c_sdminimize.F... Compiling c_nominimize.F... c_bybminimize2.F:318:20: @@ -37826,8 +37862,8 @@ Making all in structure make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/structure' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/structure' -Compiling band_interpolate_structure.F... Compiling band_structure.F... +Compiling band_interpolate_structure.F... Compiling band_kp_structure.F... Compiling band_fft_structure.F... band_structure.F:693:38: @@ -37838,36 +37874,36 @@ 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: +band_interpolate_structure.F:22:27: - 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV + 22 | real*8 ks(3),kv(3),kold(3),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: +band_interpolate_structure.F:22:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] +band_interpolate_structure.F:262:72: - 190 | dist = (kv(1)-kold(1))**2 + 262 | dist = (kv(1)-kold(1))**2 | ^ Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:23:27: +band_interpolate_structure.F:22:27: - 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV + 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV | ^~~~~~~ note: 'kold[0]' was declared here -band_interpolate_structure.F:22:27: +band_kp_structure.F:23:27: - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV + 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_interpolate_structure.F:22:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:262:72: +band_kp_structure.F:23:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] +band_kp_structure.F:190:72: - 262 | dist = (kv(1)-kold(1))**2 + 190 | dist = (kv(1)-kold(1))**2 | ^ Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:22:27: +band_kp_structure.F:23:27: - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV + 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^~~~~~~ note: 'kold[0]' was declared here band_structure.F:60:31: @@ -37899,8 +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.F... Compiling band_inner_loop_md.F... +Compiling band_inner_loop.F... band_inner_loop.F:389:72: 389 | > dte) @@ -38086,8 +38122,8 @@ 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_update_unitcell.F... Compiling band_cell_optimize.F... +Compiling band_update_unitcell.F... band_cell_optimize.F:42:32: 34 | > mt_int,1,optimize_strategy) @@ -38131,8 +38167,8 @@ 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 integrate_kbpp_band_nonlocal.F... Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_local_new.F... @@ -38292,6 +38328,54 @@ 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)). +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) rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -38356,57 +38440,10 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling integrate_kbpp_e_band_nonlocal.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_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 @@ -38417,20 +38454,7 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here -Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... -Compiling integrate_kbpp_e_band_stress_local.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_local_new.F... kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38454,6 +38478,18 @@ 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.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_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... @@ -38473,13 +38509,6 @@ 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_v_wvfnc_new.F:56:20: 55 | call iwrite(6,version,1) @@ -38503,6 +38532,13 @@ 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) @@ -38527,22 +38563,6 @@ 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) @@ -38581,6 +38601,14 @@ 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_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_expander.F:118:24: 80 | call dwrite(6,unita,9) @@ -38597,6 +38625,14 @@ 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_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:128:24: 80 | call dwrite(6,unita,9) @@ -38823,34 +38859,11 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/cpsp' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/cpsp' Compiling cpsp.F... -Compiling cpsp_projector.F... Compiling cpsp_relativistic.F... -Compiling c_semicore.F... +Compiling cpsp_projector.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) -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_relativistic.F:542:22: 335 | > orb2, npack1) @@ -38883,6 +38896,29 @@ 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) + | 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.F:1954:22: 1952 | call iread(5,psp_type,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))) @@ -39262,8 +39298,8 @@ Making all in coulomb make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/coulomb' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/coulomb' -Compiling c_coulomb_screened.F... 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) @@ -39444,18 +39480,18 @@ Making all in psi make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/psi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/lib/psi' -Compiling cpsi.F... Compiling c_geodesic.F... Compiling c_geodesic2.F... +Compiling cpsi.F... Compiling cpsi_lmbda.F... -Compiling cpsi_lmbda2.F... Compiling cpsi_KS.F... +Compiling cpsi_lmbda2.F... Compiling BGrsm.F... Compiling cpsi_spin2.F... Compiling c_check.F... Compiling cpsi_read.F... -Compiling crho_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)) @@ -39466,22 +39502,6 @@ 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) -Compiling crho_write.F... BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -39490,6 +39510,13 @@ 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) + | 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) BGrsm.F:138:23: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -39498,6 +39525,14 @@ 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)). +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) cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -39505,13 +39540,6 @@ 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_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:105:22: 101 | call iread(5,version,1) @@ -39536,14 +39564,6 @@ 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_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_read.F:272:48: 209 | call cpsi_data_add(psi2_tag,nbq,q,dcpl_mb(tmp2(1))) @@ -39552,14 +39572,6 @@ 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)). -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_read.F:403:22: 101 | call iread(5,version,1) @@ -39584,14 +39596,6 @@ 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_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_read.F:421:56: 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) @@ -39608,14 +39612,6 @@ 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_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_read.F:652:22: 101 | call iread(5,version,1) @@ -39624,14 +39620,6 @@ 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_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_read.F:662:49: 660 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) @@ -39648,6 +39636,54 @@ 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) + | 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) +Compiling crho_write.F... +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) @@ -39689,6 +39725,7 @@ | 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)) @@ -39721,7 +39758,6 @@ 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... c_geodesic.F:1668:72: 1668 | denergy = denergy + denergyB @@ -39772,23 +39808,6 @@ | 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... -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) -Compiling cpsi_printeigall.F... cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -39888,6 +39907,23 @@ 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) +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.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -40249,9 +40285,9 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis/APC' Compiling band_analysis.F... Compiling orb_pop_borb.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis/APC' band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -40298,13 +40334,13 @@ 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-openmpi/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis/APC' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o echo /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libband.a /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libband.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis/APC' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis/APC' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libband.a band_analysis.o orb_pop_borb.o @@ -40447,37 +40483,6 @@ Compiling chi_write.F... Compiling chi_new.F... Compiling chi_expander.F... -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_write.F:86:23: 85 | call iwrite(6,version,1) @@ -40539,6 +40544,37 @@ 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)). +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) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/chi' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libofpw.lock @@ -40550,8 +40586,8 @@ Making all in electron make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/electron' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/electron' -Compiling chi_Hv4.F... Compiling chi_H.F... +Compiling chi_Hv4.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/electron' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwpw/ofpw/lib/electron' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libofpw.lock @@ -40658,28 +40694,23 @@ make[5]: Entering 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' Compiling dcfftb.F... -Compiling scfftb.F... Compiling dcfftf.F... +Compiling scfftb.F... Compiling scfftf.F... -Compiling dcffti.F... Compiling scffti.F... -Compiling dcftb1.F... +Compiling scftb1.F... Compiling dcftf1.F... +Compiling dcffti.F... Compiling scftf1.F... +Compiling dcftb1.F... Compiling dcfti1.F... Compiling scfti1.F... -Compiling scftb1.F... Compiling dpssb.F... Compiling spssb.F... Compiling dpssb2.F... -Compiling dpssb3.F... Compiling spssb2.F... +Compiling dpssb3.F... Compiling spssb3.F... -dcfti1.F:19:72: - - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -40696,12 +40727,16 @@ 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) +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... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -40734,7 +40769,17 @@ 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) -Compiling spssb4.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 dpssb4.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -40783,17 +40828,8 @@ 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) -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 dpssb5.F... +Compiling spssb4.F... Compiling spssb5.F... Compiling dpssf.F... dpssb5.F:81:43: @@ -40878,8 +40914,8 @@ 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) -Compiling spssf2.F... Compiling dpssf3.F... +Compiling spssf2.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -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: @@ -41035,11 +41071,11 @@ Compiling srfftf.F... Compiling drffti.F... Compiling srffti.F... -Compiling drftb1.F... Compiling srftb1.F... +Compiling drftb1.F... +Compiling drftf1.F... Compiling srftf1.F... Compiling drfti1.F... -Compiling drftf1.F... Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... @@ -41093,10 +41129,6 @@ 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 dradb4.F... -Compiling sradb4.F... -Compiling dradb5.F... -Compiling sradb5.F... srfti1.F:16:72: 16 | 103 ntry = ntry+2 @@ -41107,6 +41139,8 @@ 14 | 102 ntry = ntryh(j) | ^~~~ note: 'ntry' was declared here +Compiling dradb4.F... +Compiling sradb4.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -41155,7 +41189,11 @@ 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 dradf2.F... +Compiling sradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -41220,9 +41258,6 @@ 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 sradbg.F... -Compiling dradf2.F... -Compiling sradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -41238,6 +41273,7 @@ 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... dradf3.F:32:44: @@ -41272,7 +41308,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf3.F... Compiling dradf4.F... -Compiling sradf4.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -41320,7 +41355,9 @@ 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 sradf4.F... Compiling dradf5.F... +Compiling sradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -41384,7 +41421,6 @@ 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-openmpi/src/fft/pfft1.0/fftpack' @@ -41409,8 +41445,8 @@ Compiling pairup.F... Compiling gexit.F... Compiling igdiff.F... -Compiling lstind.F... Compiling lstcnt.F... +Compiling lstind.F... Compiling pfft.F... Compiling pfft3d.F... Compiling prfft3.F... @@ -41421,9 +41457,9 @@ Compiling mfftr1.F... Compiling mcfftr.F... Compiling mrfftr.F... -Compiling pfft1.F... Compiling pfft1i.F... Compiling wrkspc2.F... +Compiling pfft1.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0/pfft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/fft/pfft1.0/pfft' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libpfft.lock @@ -41468,13 +41504,13 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/analyz' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/analyz' Compiling ana_angle.F... -Compiling ana_chgdst.F... -Compiling ana_atrad.F... Compiling ana_bond.F... -Compiling ana_data.F... +Compiling ana_atrad.F... +Compiling ana_chgdst.F... Compiling ana_define.F... -Compiling ana_diel.F... +Compiling ana_data.F... Compiling ana_esppt.F... +Compiling ana_diel.F... Compiling ana_finish.F... Compiling ana_groups.F... Compiling ana_hbond.F... @@ -41484,9 +41520,6 @@ Compiling ana_initx.F... Compiling ana_input.F... Compiling ana_pltgrd.F... -Compiling ana_rama.F... -Compiling ana_rdhdr.F... -Compiling ana_rdf.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -41502,6 +41535,9 @@ 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_rama.F... +Compiling ana_rdhdr.F... +Compiling ana_rdf.F... Compiling ana_rdfram.F... ana_pltgrd.F:159:29: @@ -41513,7 +41549,6 @@ 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... -Compiling ana_report.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -41521,6 +41556,15 @@ 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... +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_rmsdev.F... Compiling ana_rtdbin.F... ana_report.F:135:58: @@ -41533,21 +41577,10 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^~~~ note: 'timf' was declared here -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_sizref.F... Compiling ana_select.F... Compiling ana_tag.F... Compiling ana_task.F... -Compiling ana_torsion.F... -Compiling ana_wtfram.F... -Compiling ana_wthdr.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -41555,11 +41588,13 @@ 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... Compiling ana_covar.F... -Compiling analyz.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -41575,6 +41610,7 @@ 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 analyz.F... ana_groups.F:431:72: 431 | xa(1)=xa(1)+x(ia,1) @@ -41648,12 +41684,12 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/nwmd' Compiling nwmd.F... -Compiling md_input.F... Compiling md_start.F... -Compiling md_finish.F... +Compiling md_input.F... Compiling md_main.F... -Compiling prp_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)) @@ -41862,6 +41898,7 @@ 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) @@ -41870,8 +41907,8 @@ 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) @@ -41912,7 +41949,6 @@ 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... @@ -42142,134 +42178,39 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/space' Compiling sp_init.F... Compiling sp_main.F... -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: +sp_main.F:3870:15: - 4092 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) + 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,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 + 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_init.F:1199:28: +sp_main.F:3397:7: - 1199 | call ga_brdcst(msp_28,ndums,ma_sizeof(mt_int,1,mt_byte),0) - | 1 + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 ...... - 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: + 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: - 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) + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) | 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: + 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: - 1714 | if(np.gt.1) call ga_igop(msp_20,mbbl,1,'max') - | 1 + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 ...... - 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: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: + 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 @@ -42309,6 +42250,101 @@ 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) @@ -42340,18 +42376,18 @@ Making libraries in drdy make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/drdy' Compiling atsym.F... -Compiling drdy_input.F... Compiling drdy.F... -Compiling Input_for_drdy.F... +Compiling drdy_input.F... Compiling drdy_synch.F... +Compiling Input_for_drdy.F... Compiling read_drdy_rtdb.F... -Compiling rgener.F... -Compiling ratoms.F... Compiling rstat.F... Compiling rpath.F... Compiling rgeom.F... -Compiling rgsad.F... +Compiling rgener.F... +Compiling ratoms.F... Compiling rphwrt.F... +Compiling rgsad.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -42372,14 +42408,23 @@ Compiling rotmat.F... Compiling rotg.F... Compiling rotf.F... -Compiling drdy_nwc_get.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 diagf.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 @@ -42390,26 +42435,14 @@ 12 | Integer i,ierr,ilrg | ^~~~ note: 'ilrg' was declared here -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)). -Compiling pmclqa.F... -Compiling path2.F... Compiling path.F... +Compiling path2.F... Compiling pot1.F... Compiling euler.F... -Compiling pmlqa.F... Compiling dsdt.F... +Compiling pmlqa.F... Compiling rsp.F... Compiling pmcube.F... -Compiling fdiag.F... -Compiling potsp.F... -Compiling projct.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) @@ -42420,22 +42453,15 @@ 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm | ^~~~~ note: 'slast' was declared here +Compiling fdiag.F... +Compiling projct.F... +Compiling potsp.F... Compiling pythag.F... Compiling getstr.F... Compiling io.F... Compiling sumout.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] -rsp.F:308:10: - - 308 | C = B * B - | ^ -note: 'c' was declared here nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -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 @@ -42542,16 +42578,16 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/qmmm' Compiling task_qmmm_gradient.F... Compiling qmmm.F... -Compiling qmmm_link.F... Compiling mm_interface.F... +Compiling qmmm_link.F... Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... -Compiling task_qmmm_energy.F... Compiling qmmm_utils.F... +Compiling task_qmmm_energy.F... Compiling qmmm_main.F... +Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... Compiling qmmm_esp.F... -Compiling qmmm_check_forces.F... qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -42573,16 +42609,6 @@ 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)). -Compiling qmmm_geom.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -42607,7 +42633,6 @@ 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 qmmm_bq_data.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -42629,7 +42654,17 @@ 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 task_qmmm_optimize.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)). +Compiling qmmm_cons.F... +Compiling qmmm_geom.F... +Compiling qmmm_bq_data.F... qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -42638,15 +42673,26 @@ 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)). +Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... -qmmm_cons.F:230:28: +Compiling qmmm_output.F... +Compiling mm_utils.F... +qmmm_esp.F:182:36: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 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)). + 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_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -42679,73 +42725,40 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling qmmm_output.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)). -Compiling mm_utils.F... -qmmm_cons.F:385:72: +qmmm_esp.F:316:19: - 385 | log_mb(i_maps+i-1) = flag - | ^ -Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_cons.F:338:15: + 316 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:272:15: - 338 | logical flag - | ^~~~ -note: 'flag' was declared here -qmmm_esp.F:605:34: + 272 | logical ofile + | ^~~~~ +note: 'ofile' was declared here +qmmm_output.F:70:43: - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 ...... - 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)). + 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)). 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)). -task_qmmm_optimize.F:687:28: +qmmm_esp.F:436:19: - 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: + 436 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:388:15: - 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)). + 388 | logical ofile + | ^~~~~ +note: 'ofile' was declared here Compiling qmmm_input.F... -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 qmmm_pes.F... qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -42814,6 +42827,16 @@ 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_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 qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -42909,6 +42932,16 @@ 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_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)). +Compiling qmmm_pes.F... +Compiling qmmm_property.F... qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -42930,16 +42963,8 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -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 +Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.F... qmmm_pes.F:112:28: 104 | + 1,ncycles)) @@ -42948,25 +42973,53 @@ 112 | + 2,rb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -task_qmmm_optimize.F:654:16: +task_qmmm_optimize.F:173:32: - 654 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] + 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)). +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_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] -Compiling qmmm_property.F... -task_qmmm_energy.F:1671:72: +task_qmmm_energy.F:1420:72: - 1671 | if(nregion.eq.0) return + 1420 | if(nregion.eq.0) return | ^ Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1524:6: +task_qmmm_energy.F:1273:6: - 1524 | function task_qmmm_energy_pes(irtdb) + 1273 | function task_qmmm_energy_pes0(irtdb) | ^ note: '__result_task_qmmm_energy_pes' was declared here qmmm_geom.F:709:28: @@ -43003,38 +43056,6 @@ 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 -Compiling task_qmmm_fep.F... -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_abc.F... -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_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -43091,6 +43112,21 @@ 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_optimize.F:654:16: + + 654 | logical status + | ^~~~~~ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +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_fep.F:272:15: 272 | logical ostatus @@ -43194,31 +43230,13 @@ 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 task_qmd.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_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_write_trj.F... -Compiling qmd_write_rst.F... +Compiling qmd_nucl_dt.F... +Compiling qmd_geom_store.F... qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -43227,7 +43245,6 @@ 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)). -Compiling qmd_ran1.F... qmd_input.F:406:52: 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then @@ -43236,6 +43253,14 @@ 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)). +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_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -43244,6 +43269,19 @@ 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_write_trj.F... +Compiling qmd_write_rst.F... +Compiling qmd_ran1.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_gasdev.F... +Compiling qmd_randomize.F... qmd_init.F:86:55: 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -43252,8 +43290,6 @@ 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_gasdev.F... -Compiling qmd_randomize.F... Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... @@ -43262,16 +43298,17 @@ Compiling qmd_fix_momentum.F... Compiling qmd_freeze_inactive.F... Compiling qmd_cavity.F... -Compiling qmd_energy.F... Compiling qmd_coup.F... +Compiling qmd_energy.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... -Compiling qmd_set_den.F... Compiling qmd_namd_input.F... +Compiling qmd_set_den.F... Compiling qmd_coords_vels.F... +Compiling qmd_civecs_read.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -43296,16 +43333,6 @@ 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_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... qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -43314,7 +43341,16 @@ 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_property.F... Compiling qmd_ext.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)). make[4]: Leaving 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' Got lock on /build/reproducible-path/nwchem-7.3.0/build-openmpi/lib/LINUX64/libqmd.lock @@ -43333,10 +43369,9 @@ Compiling et_det.F... Compiling et_2e.F... Compiling et_movecs_read.F... -Compiling et_vectors_inp.F... -Compiling et_dens_prod.F... Compiling et_fock.F... -Compiling et_omega2_mult.F... +Compiling et_dens_prod.F... +Compiling et_vectors_inp.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -43345,14 +43380,7 @@ 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_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)). +Compiling et_omega2_mult.F... et_calc.F:632:53: 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then @@ -43361,6 +43389,14 @@ 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-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 @@ -43374,12 +43410,12 @@ (standard_in) 1: syntax error Compiling tce_input.F... Compiling tce_init.F... +Making all in include Compiling tce_energy.F... Compiling tce_energy_fragment.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce' -Making all in include -(standard_in) 1: syntax error make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/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)) @@ -43598,17 +43634,16 @@ 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_tile.F... Compiling tce_ao1e.F... Compiling tce_mo1e.F... -Compiling tce_filename.F... Compiling tce_ao2e.F... +Compiling tce_filename.F... Compiling createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... Compiling dratoga.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/include' -Compiling gatodra.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -43617,6 +43652,7 @@ 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: @@ -43630,9 +43666,10 @@ note: 'j' was declared here Compiling get_block.F... Compiling put_block.F... -Compiling tce_tidy.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) @@ -43643,20 +43680,19 @@ 21 | integer i,j | ^ note: 'j' was declared here -get_block.F:21:17: +add_block.F:29:17: - 21 | integer i,j + 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hbar.F... Compiling tce_mo2e.F... -Compiling tce_mo1e_offset.F... -Compiling tce_mo2e_offset.F... -add_block.F:29:17: +get_block.F:21:17: - 29 | integer i,j + 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... Compiling tce_guess_t1.F... Compiling tce_guess_t2.F... @@ -43675,12 +43711,13 @@ 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 dscalfile.F... +Compiling tce_aod1.F... +Compiling tce_nud1.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -43691,12 +43728,12 @@ 68 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here -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) @@ -43705,11 +43742,10 @@ 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_t1_offset.F... Compiling tce_eom_ydiagon.F... +Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... Compiling tce_t3_offset.F... Compiling tce_t4_offset.F... @@ -43725,10 +43761,10 @@ Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' Compiling put_hash_block.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... @@ -43865,6 +43901,27 @@ 21 | 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 +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_diis.F... Compiling tce_restart_triples.F... get_block_ind_sf.F:188:72: @@ -43926,16 +43983,6 @@ 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 tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -43986,51 +44033,45 @@ 471 | INTEGER size_last | ^~~~~~~~~ note: 'size_last' was declared here +Compiling tce_diis_init.F... Compiling tce_restart_quadruples.F... -Compiling tce_diis.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... +Compiling tce_jacobi_t2.F... Compiling tce_dens_hh_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_jacobi_t3.F... Compiling tce_dens_hp_offset.F... +Compiling tce_jacobi_t4.F... Compiling tce_dens_pp_offset.F... +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l2.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -Compiling tce_diis_tidy.F... +Compiling tce_jacobi_l3.F... Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... -Compiling tce_jacobi_t1.F... Compiling get_mo_rdm_pp.F... -Compiling tce_jacobi_t2.F... -Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... Compiling ao_rdm_write.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... Compiling tce_prop_start.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_y1.F... Compiling tce_property.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... Compiling tce_diagnose_t1.F... Compiling tce_fourindex_driver.F... -Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... Compiling tce_fock_create.F... +Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_t3a.F... Compiling tce_multipole_create.F... -Compiling tce_jacobi_x1.F... -Compiling tce_jacobi_x2.F... Compiling tce_reference_check.F... -Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x3a.F... Compiling tce_fourindex_cleanup.F... -Compiling tce_jacobi_x4.F... -Compiling tce_fock_destroy.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44039,19 +44080,14 @@ 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_fock_destroy.F... +Compiling t2_2_y2.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... -Compiling tce_jacobi_y1.F... Compiling tce_create_t3.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... Compiling tce_create_t4.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... Compiling tce_create_x1.F... -Compiling t2_2_y2.F... Compiling tce_create_x2.F... Compiling tce_create_x3.F... Compiling tce_create_x4.F... @@ -44065,8 +44101,10 @@ Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... Compiling tce_clone_y2.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' Compiling tce_t1_offset_new.F... Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... @@ -44079,8 +44117,6 @@ Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis' Compiling tce_ccsd_driver.F... Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... @@ -44105,16 +44141,7 @@ 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 @@ -44155,22 +44182,18 @@ 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:451:72: - - 451 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:387:15: +Compiling tce_mo2e_disk.F... +tce_tile_new.F:112:50: - 387 | integer nblocks_a,nblocks_ia - | ^~~~~~~~~ -note: 'nblocks_a' was declared here + 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... -Compiling tce_mo2e_incore_2eorb_split.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 -Compiling tce_mo2e_hybrid_2eorb_split.F... 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 @@ -44188,7 +44211,22 @@ 42 | logical rohf | ^~~~ note: 'rohf' was declared here +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 +Compiling tce_mo2e_incore_2eorb.F... +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... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -44199,71 +44237,71 @@ 686 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here -Compiling tce_mo2e_2emet3.F... -Compiling tce_mo2e_2emet3_n5.F... -tce_mo2e_2emet3.F:572:72: +tce_mo2e_2emet3_n5.F:602:72: - 572 | key_end(i)=ibuba + 602 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3.F:76:30: +tce_mo2e_2emet3_n5.F:76:30: 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -tce_mo2e_2emet3_n5.F:602:72: +tce_mo2e_2emet3.F:572:72: - 602 | key_end(i)=ibuba + 572 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:30: +tce_mo2e_2emet3.F:76:30: 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +Compiling tce_mo2e_2emet4.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis2' +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 261 | if(size_4af.le.size_max2) then - | ^ + 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_m3.F:101:25: +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_m3.F:261:11: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 261 | if(size_4af.le.size_max2) then - | ^ + 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_m3.F:96:34: +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_2emet4.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/diis2' -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: +Compiling tce_mo2e_2emet4_n5.F... +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 262 | if(size_4af.le.size_max2) then - | ^ + 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_m2.F:101:25: +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_m2.F:262:10: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 262 | if(size_4af.le.size_max2) then - | ^ + 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_m2.F:96:34: +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_mo2e_2emet4_n5.F... +Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -44294,10 +44332,6 @@ 97 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... -Compiling tce_diis2.F... -Compiling tce_jacobi_tr1.F... tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -44308,17 +44342,19 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_jacobi_tr2.F... +Compiling tce_diis2.F... Compiling cc2_energy.F... -Compiling tce_jacobi_tr3.F... +Compiling tce_jacobi_tr1.F... Compiling ccsd_lambda.F... -Compiling tce_jacobi_tr4.F... +Compiling tce_jacobi_tr2.F... +Compiling tce_jacobi_tr3.F... Compiling ccsd_lr_alpha.F... -Compiling ccsd_qr_beta.F... +Compiling tce_jacobi_tr4.F... Compiling tce_jacobi_lr1.F... +Compiling ccsd_qr_beta.F... Compiling tce_jacobi_lr2.F... Compiling tce_dgeev.F... -Compiling tce_jacobi_lr3.F... +Compiling tce_schmidt.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -44329,8 +44365,8 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^~~~~~ note: 'maxwrk' was declared here +Compiling tce_jacobi_lr3.F... Compiling tce_jacobi_lr4.F... -Compiling tce_schmidt.F... Compiling tensor_read_write.F... Compiling tce_diis_act.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... @@ -44356,17 +44392,15 @@ 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... 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 tce_mo2e_zones_4a_disk_ga_chop_N5.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 ma_transpose.F... +Compiling tce_eom_xguess.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -44382,21 +44416,11 @@ 753 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -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_act.F:91:30: 91 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:30: - - 91 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -44407,6 +44431,18 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +Compiling tce_eom_yguess.F... +Compiling ma_transpose.F... +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 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 @@ -44416,6 +44452,7 @@ 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' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce' Compiling tce_gradient.F... Compiling ccsd_energy.F... Compiling ccsd_left.F... @@ -44424,9 +44461,13 @@ Compiling ccsd_1pdm_pp_mo.F... Compiling ccsd_1pdm_hp_mo.F... 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_hhhh_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... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44443,11 +44484,6 @@ 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_hphh_mo.F... -Compiling ccsd_2pdm_hphp_mo.F... -Compiling ccsd_2pdm_hppp_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... @@ -44546,8 +44582,8 @@ Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... -Compiling tce_grad2.F... Compiling tce_grad1.F... +Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... Compiling btrans2.F... Compiling eomccsd_energy.F... @@ -44595,12 +44631,12 @@ 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 cc2_t2.F... Compiling ccsd_1prdm_hh.F... -Compiling ccsd_1prdm_hp.F... Compiling ccsd_1prdm_ph.F... +Compiling ccsd_1prdm_hp.F... Compiling ccsd_1prdm_pp.F... Compiling icsd_t1.F... Compiling icsd_t2.F... @@ -44648,10 +44684,10 @@ Compiling eomccsd_denominator.F... Compiling cc2_x1.F... Compiling cc2_x2.F... -Compiling eomccsd_1prdm.F... Compiling eomccsd_1prdm_hh.F... -Compiling eomccsd_1prdm_ph.F... +Compiling eomccsd_1prdm.F... Compiling eomccsd_1prdm_hp.F... +Compiling eomccsd_1prdm_ph.F... Compiling eomccsd_1prdm_pp.F... Compiling eomccsd_x1_old.F... Compiling eomccsd_x2_old.F... @@ -44693,15 +44729,15 @@ 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_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_left.F... Compiling ccsd2_q.F... Compiling ccsd2_q_right.F... +Compiling ccsd2_q_left.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44713,16 +44749,6 @@ | ^~~~~~~ note: 'k_right' declared here Compiling ccsdt2_q.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 ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -44753,6 +44779,18 @@ 33 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here +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 ccsdt2_q_left.F... +Compiling ccsdt2_q_right.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44763,8 +44801,6 @@ 43 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here -Compiling ccsdt2_q_left.F... -Compiling ccsdt2_q_right.F... Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... @@ -44788,6 +44824,7 @@ 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) @@ -44808,7 +44845,6 @@ 222 | integer k_denom,l_denom | ^~~~~~~ note: 'k_denom' declared here -Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... @@ -44840,8 +44876,8 @@ Compiling c2excit2.F... Compiling q3rexpt2.F... Compiling cr_s_m3.F... -Compiling cr_eomccsd_t_n2_1.F... Compiling cr_eomccsd_t_n2.F... +Compiling cr_eomccsd_t_n2_1.F... Compiling cr_eomccsd_t_n2_1_1.F... cr_eomccsd_t_gr.F:143:72: @@ -44910,8 +44946,8 @@ 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 offset_cr_eomccsd_t_n2_1_7_1.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... @@ -44919,8 +44955,8 @@ Compiling cr_eomccsd_t_n2_1_9.F... Compiling cr_eomccsd_t_n2_2.F... Compiling cr_eomccsd_t_n2_2_1.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.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... @@ -44947,15 +44983,15 @@ 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 cr_eomccsd_t_n2_4_2.F... Compiling cr_eomccsd_t_n2_4_2_1.F... -Compiling offset_cr_eomccsd_t_n2_4_2_1.F... +Compiling cr_eomccsd_t_n2_4_1_4.F... Compiling cr_eomccsd_t_n2_4_2_2.F... +Compiling offset_cr_eomccsd_t_n2_4_2_1.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_3.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... @@ -45115,124 +45151,124 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb1.F:288:72: +emb2.F:295:72: - 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 295 | &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: +emb2.F:82:15: - 80 | integer k_right1,l_right1 !r0*M3(T1,T2) + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^~~~~~~~ note: 'k_right1' declared here -emb1.F:303:72: +emb2.F:308:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:15: +emb2.F:83:15: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^~~~~~~~ note: 'k_right2' declared here -emb1.F:312:72: +emb2.F:317:72: - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb1.F:79:15: +emb2.F:81:15: - 79 | integer k_den,l_den + 81 | integer k_den,l_den | ^~~~~ note: 'k_den' declared here -emb1.F:308:72: +emb2.F:313:72: - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb1.F:89:15: +emb2.F:92:15: - 89 | integer k_den0,l_den0 + 92 | integer k_den0,l_den0 | ^~~~~~ note: 'k_den0' declared here -emb1.F:321:72: +emb2.F:326:72: - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:15: +emb2.F:129:15: - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^~~~~~ note: 'k_c2vs' declared here -emb1.F:336:72: +emb2.F:341:72: - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:21: +emb2.F:131:21: - 128 | integer l_c1v,k_c1v + 131 | integer l_c1v,k_c1v | ^~~~~ note: 'k_c1v' declared here -emb2.F:295:72: +emb1.F:288:72: - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb2.F:82:15: +emb1.F:80:15: - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^~~~~~~~ note: 'k_right1' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb2.F:83:15: +emb1.F:81:15: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^~~~~~~~ note: 'k_right2' declared here -emb2.F:317:72: +emb1.F:312:72: - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb2.F:81:15: +emb1.F:79:15: - 81 | integer k_den,l_den + 79 | integer k_den,l_den | ^~~~~ note: 'k_den' declared here -emb2.F:313:72: +emb1.F:308:72: - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb2.F:92:15: +emb1.F:89:15: - 92 | integer k_den0,l_den0 + 89 | integer k_den0,l_den0 | ^~~~~~ note: 'k_den0' declared here -emb2.F:326:72: +emb1.F:321:72: - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:15: +emb1.F:126:15: - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^~~~~~ note: 'k_c2vs' declared here -emb2.F:341:72: +emb1.F:336:72: - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:21: +emb1.F:128:21: - 131 | integer l_c1v,k_c1v + 128 | integer l_c1v,k_c1v | ^~~~~ note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/emb' @@ -45304,9 +45340,9 @@ Compiling ccsdt1b_t3.F... Compiling ccsdt2_t3.F... Compiling eomccsdt1_x3.F... -Compiling ccsdt3_t3.F... Compiling eomcc3_x3.F... Compiling eomccsdt3_x3.F... +Compiling ccsdt3_t3.F... Compiling cc3_lambda3.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' @@ -45333,8 +45369,8 @@ 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_e.F... -Compiling mbpt2_t2.F... Compiling mbpt2_t1.F... +Compiling mbpt2_t2.F... Compiling mbpt2_t2_b.F... Compiling mbpt2_t3.F... Compiling mbpt2_t1_sd.F... @@ -45394,8 +45430,8 @@ Making all in cisd 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_c1.F... Compiling cisd_e.F... +Compiling cisd_c1.F... Compiling cisd_c2.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' @@ -45410,8 +45446,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/cisdt' Compiling cisdt_e.F... Compiling cisdt_c1.F... -Compiling cisdt_c3.F... Compiling cisdt_c2.F... +Compiling cisdt_c3.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 @@ -45476,42 +45512,42 @@ Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... -cr_eomccsd_tasim.F:261:72: +cr_eomccsd_t_act.F:253:72: - 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 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:84:15: +cr_eomccsd_t_act.F:84:15: 84 | integer k_right,l_right | ^~~~~~~ note: 'k_right' declared here -cr_eomccsd_tasim.F:267:72: +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_tasim.F:86:15: +cr_eomccsd_t_act.F:86:15: 86 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here -cr_eomccsd_t_act.F:253:72: +cr_eomccsd_tasim.F:261:72: - 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 261 | &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: +cr_eomccsd_tasim.F:84:15: 84 | integer k_right,l_right | ^~~~~~~ note: 'k_right' declared here -cr_eomccsd_t_act.F:267:72: +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_t_act.F:86:15: +cr_eomccsd_tasim.F:86:15: 86 | integer k_left,l_left | ^~~~~~ @@ -45570,11 +45606,11 @@ Making all in ucc4 make[4]: Entering 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' -Compiling ucc4_e_new.F... Compiling ucc4_t1_new.F... +Compiling ucc4_e_new.F... Compiling ucc4_t2.F... -Compiling ucc4_t2_t2_v_t.F... Compiling ucc4_t3.F... +Compiling ucc4_t2_t2_v_t.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 @@ -45590,9 +45626,9 @@ Compiling eaccsd_x2.F... Compiling tce_print_eax1.F... Compiling tce_print_eax2.F... -Compiling tce_eax2_offset.F... Compiling tce_eax1_offset.F... Compiling tce_eom_eaxguess.F... +Compiling tce_eax2_offset.F... Compiling tce_jacobi_eax1.F... Compiling tce_jacobi_eax2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/eaccsd' @@ -45613,8 +45649,8 @@ 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... +Compiling tce_jacobi_ipx1.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 @@ -45629,11 +45665,11 @@ 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.F... Compiling ccsdt_t3_1_1.F... Compiling OFFSET_ccsdt_t3_1_1.F... Compiling ccsdt_t3_1_2.F... @@ -45709,11 +45745,11 @@ Compiling ccsdt_t3_8_1_4.F... Compiling ccsdt_t3_8_2.F... Compiling ccsdt_t3_8_2_1.F... -Compiling ccsdt_t3_8_2_2.F... Compiling OFFSET_ccsdt_t3_8_2_1.F... +Compiling ccsdt_t3_8_2_2.F... Compiling ccsdt_t3_8_3.F... -Compiling OFFSET_ccsdt_t3_8_3_1.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... @@ -45727,8 +45763,8 @@ Compiling OFFSET_ccsdt_t3a_1_1.F... Compiling ccsdt_t3a_1_2.F... Compiling ccsdt_t3a_1_2_1.F... -Compiling ccsdt_t3a_1_2_2.F... Compiling OFFSET_ccsdt_t3a_1_2_1.F... +Compiling ccsdt_t3a_1_2_2.F... Compiling ccsdt_t3a_1_2_2_1.F... Compiling OFFSET_ccsdt_t3a_1_2_2_1.F... Compiling ccsdt_t3a_1_2_2_2.F... @@ -45808,8 +45844,8 @@ 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 ccsdt_t3a_9.F... Compiling OFFSET_ccsdt_t3a_9_1.F... Compiling acolo.F... Compiling acolo_o.F... @@ -45835,10 +45871,10 @@ 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.F... Compiling ccsdt_lambda1_2_1.F... +Compiling ccsdt_lambda1_2.F... Compiling OFFSET_ccsdt_lambda1_2_1.F... Compiling ccsdt_lambda1_2_2.F... Compiling ccsdt_lambda1_2_2_1.F... @@ -45877,8 +45913,8 @@ Compiling ccsdt_lambda1_5_5_2.F... Compiling ccsdt_lambda1_5_6.F... Compiling ccsdt_lambda1_5_6_1.F... -Compiling OFFSET_ccsdt_lambda1_5_6_1.F... Compiling ccsdt_lambda1_5_6_2.F... +Compiling OFFSET_ccsdt_lambda1_5_6_1.F... Compiling ccsdt_lambda1_5_7.F... Compiling ccsdt_lambda1_5_8.F... Compiling ccsdt_lambda1_6.F... @@ -45924,8 +45960,8 @@ 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 ccsdt_lambda1_8_2_3.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... @@ -46062,8 +46098,8 @@ Compiling OFFSET_ccsdt_lambda1_14_9_1_1.F... Compiling ccsdt_lambda1_15.F... Compiling ccsdt_lambda1_15_1.F... -Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_2.F... +Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_3.F... Compiling ccsdt_lambda1_15_3_1.F... Compiling OFFSET_ccsdt_lambda1_15_3_1.F... @@ -46159,10 +46195,10 @@ Compiling ccsdt_lambda2_6_2.F... Compiling ccsdt_lambda2_6_3.F... Compiling ccsdt_lambda2_6_4.F... -Compiling OFFSET_ccsdt_lambda2_6_4_1.F... Compiling ccsdt_lambda2_6_4_1.F... -Compiling ccsdt_lambda2_7_1.F... +Compiling OFFSET_ccsdt_lambda2_6_4_1.F... Compiling ccsdt_lambda2_7.F... +Compiling ccsdt_lambda2_7_1.F... Compiling OFFSET_ccsdt_lambda2_7_1.F... Compiling ccsdt_lambda2_7_2.F... Compiling ccsdt_lambda2_7_2_1.F... @@ -46226,13 +46262,13 @@ Compiling ccsdt_lambda2_11_6.F... Compiling ccsdt_lambda2_11_7.F... Compiling ccsdt_lambda2_12.F... -Compiling OFFSET_ccsdt_lambda2_12_1.F... Compiling ccsdt_lambda2_12_1.F... +Compiling OFFSET_ccsdt_lambda2_12_1.F... Compiling ccsdt_lambda2_12_2.F... Compiling ccsdt_lambda2_12_3.F... Compiling ccsdt_lambda2_12_3_1.F... -Compiling OFFSET_ccsdt_lambda2_12_3_1.F... Compiling ccsdt_lambda2_12_3_2.F... +Compiling OFFSET_ccsdt_lambda2_12_3_1.F... Compiling ccsdt_lambda2_12_4.F... Compiling ccsdt_lambda2_12_5.F... Compiling ccsdt_lambda2_12_6.F... @@ -46261,8 +46297,8 @@ Compiling ccsdt_lambda2_17.F... Compiling ccsdt_lambda2_17_1.F... Compiling OFFSET_ccsdt_lambda2_17_1.F... -Compiling ccsdt_lambda2_18_1.F... Compiling ccsdt_lambda2_18.F... +Compiling ccsdt_lambda2_18_1.F... Compiling OFFSET_ccsdt_lambda2_18_1.F... Compiling ccsdt_lambda2_18_2.F... Compiling ccsdt_lambda2_19.F... @@ -46487,8 +46523,8 @@ 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_5.F... Compiling alpha_1_1_6.F... Compiling alpha_1_1.F... Compiling alpha_1_2_1.F... @@ -46496,8 +46532,8 @@ 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_4_1.F... Compiling alpha_1.F... Compiling alpha_2_1_1.F... Compiling alpha_2_1.F... @@ -46637,8 +46673,8 @@ Compiling alpha_2_8_3_1.F... Compiling alpha_2_8_4_1_1.F... Compiling alpha_2_8_3.F... -Compiling alpha_2_8_4_1_2.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_1.F... Compiling alpha_2_8_4_2.F... @@ -46662,8 +46698,8 @@ 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_4_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... @@ -46688,8 +46724,8 @@ 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_1_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... @@ -46736,8 +46772,8 @@ 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_2_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... @@ -46762,8 +46798,8 @@ 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_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... @@ -46776,8 +46812,8 @@ 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_6_4_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... @@ -46835,11 +46871,11 @@ Compiling ccsd_o2.F... Compiling eomccsd_o1.F... Compiling eomccsd_o2.F... -Compiling ccsdt_o1.F... Compiling ccsdt_o2.F... +Compiling ccsdt_o1.F... Compiling ccsdt_o3.F... -Compiling ccsdtq_o2.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' @@ -46852,10 +46888,10 @@ 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' -Making all in include Compiling tce_mrcc_input.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/include' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc' +Making all in include +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.)) @@ -46865,7 +46901,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling tce_mrcc_energy.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/include' Compiling tce_mrcc_readref.F... Compiling tce_mrcc_calcexcit.F... Compiling tce_mrcc_sortint.F... @@ -46874,8 +46909,9 @@ 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 pgcreatefile.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/tce/mrcc/include' Compiling tce_mrcc_ao2e.F... Compiling tce_subnxtask.F... Compiling tce_mrcc_sublock.c... @@ -46888,7 +46924,6 @@ 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_t3ac_offset.F... tce_subnxtask.F:85:72: 85 | end @@ -46899,7 +46934,7 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here -Compiling tce_t4ac_offset.F... +Compiling tce_t3ac_offset.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -46921,6 +46956,7 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... @@ -46930,8 +46966,6 @@ 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)) @@ -46948,10 +46982,13 @@ 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_diis_tidy.F... +Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -46962,18 +46999,17 @@ 45 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here -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... Compiling atpart_nalength_mrcc.F... -Compiling new_ga4ind_N5uhf_mrcc_lm2.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 new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -47010,8 +47046,8 @@ 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_C2.F... Compiling T2_pg_C2.F... tce_mrcc_heff.F:1621:28: @@ -47097,16 +47133,6 @@ 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 @@ -47127,6 +47153,16 @@ 49 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^~~~ 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 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 @@ -47154,10 +47190,10 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bq' Compiling bq_input.F... Compiling bq_data.F... -Compiling bq_main.F... Compiling bq_rtdb.F... -Compiling bq_checksum.F... Compiling bq_force.F... +Compiling bq_main.F... +Compiling bq_checksum.F... bq_rtdb.F:109:50: 102 | if(.not. rtdb_put(irtdb,tag,mt_int,1,ncent)) @@ -47184,17 +47220,17 @@ 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_vdw.F... Compiling mm_data.F... -Compiling mm_bond.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_link.F... Compiling mm_vdw_coords.F... Compiling mm_bq.F... -Compiling mm_cons.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)) @@ -47224,6 +47260,42 @@ 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_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: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_bond.F:1508:72: 1508 | xij = br(1,i1)-br(1,i2) @@ -47264,22 +47336,26 @@ 1454 | integer i1, i2, i3, i4 | ^~ note: 'i4' was declared here -mm_data.F:574:51: +mm_link.F:487:72: - 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: + 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: - 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) + 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:1170:72: 1170 | xij = br(1,i1) - br(1,i2) @@ -47350,6 +47426,26 @@ 1597 | integer i1, i2, i3, i4 | ^~ note: 'i4' 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:1258:72: 1258 | xij = br(1,i1) - br(1,i2) @@ -47380,66 +47476,6 @@ 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_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 @@ -47456,22 +47492,6 @@ Compiling cons_rtdb.F... Compiling cons_springs.F... Compiling cons_data.F... -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)). cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then @@ -47488,6 +47508,22 @@ 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 @@ -47506,8 +47542,8 @@ Making libraries in dntmc make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dntmc' Compiling dntmc_input.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/dntmc' 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 @@ -47752,28 +47788,14 @@ Compiling matvecReal.F... Compiling matvecComplex.F... Compiling dimqm_EqmE.F... -qmr_complex.F:215:41: +dimqm_input.F:159:55: - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 + 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 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)). -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)). -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)). + 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))) @@ -47782,14 +47804,14 @@ 265 | $ mt_int, 1, iexp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dimqm_input.F:159:55: +qmr_complex.F:215:41: - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 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)). + 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_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -47824,7 +47846,6 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling t2.F... dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -47849,16 +47870,30 @@ 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)). +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)). +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)). +Compiling t2.F... Compiling pphilo.F... Compiling dimqm_fldpot.F... Compiling dimqm_EqmN.F... -Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... +Compiling dimqm_printAtomicDipoles.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)) @@ -47867,8 +47902,10 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -Compiling seeded_qmr_real.F... Compiling dimqm_lclfld.F... +Compiling dimqm_addop.F... +Compiling seeded_qmr_real.F... +Compiling qmr_seed_real.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -47877,7 +47914,18 @@ 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 qmr_seed_real.F... +Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.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 qmr_seed_complex.F... +Compiling seeded_qmr_complex.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -47886,6 +47934,22 @@ 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) +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)). dimqm_addop.F:333:48: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -47934,36 +47998,15 @@ 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... -Compiling dimqm_broadcast.F... -Compiling CubicSpline.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)). -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: +dimqm_lclfld.F:199:21: - 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) - | 2 + 81 | call ga_zero(g_dipel_i) + | 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)). + 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... seeded_qmr_real.F:121:38: 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) @@ -47972,8 +48015,7 @@ 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_fock_xc.F... -Compiling dim_getv.F... +Compiling CubicSpline.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -47982,14 +48024,6 @@ 202 | $ mt_dbl, 1, cosn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -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) qmr_seed_complex.F:263:41: 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -47998,6 +48032,16 @@ 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_fock_xc.F... +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)) @@ -48022,17 +48066,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(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)). 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 @@ -48053,6 +48087,8 @@ 78 | double precision time1_xc,time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... @@ -48200,16 +48236,11 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gwmol' Compiling gwmol.F... Compiling ga_chol_inv_seq.F... -Compiling gw_input.F... Compiling gw_defaults.F... -Compiling gw_init.F... +Compiling gw_input.F... Compiling gw_finalize.F... Compiling gw_memory.F... -Compiling gw_vxc.F... -Compiling gw_donewton.F... -Compiling gw_cdgw.F... -Compiling gw_cdgw_newton.F... -Compiling gw_cdgw_buildin.F... +Compiling gw_init.F... gw_defaults.F:29:46: 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. @@ -48218,6 +48249,9 @@ 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)). +Compiling gw_vxc.F... +Compiling gw_donewton.F... +Compiling gw_cdgw.F... gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -48258,7 +48292,10 @@ 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) +Compiling gw_cdgw_buildin.F... +Compiling gw_cdgw_newton.F... Compiling gw_cdgw_graph.F... +Compiling gw_analytic.F... gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48266,6 +48303,7 @@ 87 | call ga_brdcst(1038,clusters, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling gw_analytic_newton.F... gw_cdgw_newton.F:175:32: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48274,8 +48312,16 @@ 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_analytic.F... -Compiling gw_analytic_newton.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)). +Compiling gw_analytic_graph.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gwmol' gw_init.F:86:56: 83 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -48284,6 +48330,14 @@ 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 @@ -48294,24 +48348,6 @@ 38 | GWTYP :: I, dI, R, dR, SigmaC, dSigmaC | ^~~~ note: 'sigmac' was declared here -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) -Compiling gw_analytic_graph.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/gwmol' -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)). gw_analytic_newton.F:101:28: 100 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48358,17 +48394,19 @@ Compiling gw_ri_init.F... Compiling gw_invdiag.F... Compiling gw_tools.F... -Compiling gw_analytic_addrpa.F... Compiling gw_analytic_wmn.F... +Compiling gw_analytic_sigmac.F... Compiling gw_analytic_ovscale.F... +Compiling gw_analytic_addrpa.F... Compiling gw_analytic_rpa.F... -Compiling gw_analytic_sigmac.F... Compiling gw_analytic_scalxpy.F... Compiling gw_analytic_sigmac_graph.F... -Compiling gw_minres.F... Compiling gw_cdgw_buildrn_graph.F... +Compiling gw_minres.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) @@ -48397,8 +48435,6 @@ 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) @@ -48455,16 +48491,15 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/bsemol' Compiling bsemol.F... Compiling bse_input.F... -Compiling bse_analytic.F... Compiling bse_init.F... +Compiling bse_analytic.F... Compiling bse_davidson.F... +Compiling bse_lanczos.F... Compiling bse_defaults.F... Compiling bse_finalize.F... -Compiling bse_lanczos.F... Compiling bse_wmn.F... Compiling bse_ri_init.F... Compiling bse_analytic_cis.F... -Compiling bse_analytic_tda.F... bse_input.F:119:50: 62 | if (.not.rtdb_put(rtdb, 'bse:analytic', mt_log, 1, .true.)) @@ -48473,6 +48508,7 @@ 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_analytic_tda.F... bse_defaults.F:21:47: 12 | ok = rtdb_put(rtdb,'bse:analytic',mt_log,1,.true.) .and. @@ -48483,23 +48519,8 @@ 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_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) Compiling bse_get_eia.F... +Compiling bse_davidson_diagonal.F... bse_davidson.F:128:31: 94 | call ga_set_data(g_x,2,(/npoles,ntrials/),mt_dbl) @@ -48508,6 +48529,14 @@ 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_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_davidson.F:131:22: 97 | $ (/pars%nblocks,1/),(/ga_nnodes(),1/)) @@ -48532,12 +48561,15 @@ 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)). -Compiling bse_davidson_diagonal.F... -Compiling bse_davidson_guess.F... -Compiling bse_davidson_kortho.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_kvec.F... -Compiling bse_davidson_restart.F... -Compiling bse_davidson_newvecs.F... bse_ri_init.F:178:72: 178 | offk = k_buf + offset*nij @@ -48548,6 +48580,10 @@ 29 | integer g_3ceris,shlo,shhi,offset,ld,g_tmp | ^~~~~~ note: 'offset' was declared here +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-openmpi/src/bsemol' @@ -48580,17 +48616,17 @@ ../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 ydot.F... Compiling yscal.F... Compiling ycopy.F... -Compiling ygemv.F... +Compiling ydot.F... Compiling ygemm.F... -Compiling iyamax.F... +Compiling ygemv.F... Compiling ygesv.F... +Compiling iyamax.F... Compiling ygesvd.F... Compiling yspsvx.F... -Compiling yposv.F... Compiling yaxpy.F... +Compiling yposv.F... Compiling ysyev.F... Compiling ysyevd.F... Compiling ysyevx.F... @@ -48601,8 +48637,8 @@ Compiling ygebak.F... Compiling ygebal.F... Compiling ynrm2.F... -Compiling ylacpy.F... Compiling ylascl.F... +Compiling ylacpy.F... Compiling ylange.F... Compiling ytrevc.F... Compiling yhseqr.F... @@ -48614,8 +48650,8 @@ Compiling ylagts.F... Compiling yasum.F... Compiling ypotri.F... -Compiling ysygv.F... Compiling ypotrf.F... +Compiling ysygv.F... Compiling ygeev.F... Compiling ygeevx.F... Compiling ygels.F... @@ -48623,11 +48659,11 @@ Compiling ygtsv.F... Compiling ypftrf.F... Compiling ypftri.F... -Compiling ytfsm.F... Compiling ygetrf.F... +Compiling ytfsm.F... Compiling ygetri.F... -Compiling ifily.F... Compiling ygetrs.F... +Compiling ifily.F... Compiling jscal.F... Compiling jaxpy.F... Compiling jgemm.F... @@ -48637,22 +48673,22 @@ Compiling ijamax.F... Compiling jgesvd.F... Compiling jgeev.F... -Compiling jgetrf.F... Compiling jgetrs.F... +Compiling jgetrf.F... Compiling jlacpy.F... Compiling ysfrk.F... Compiling ysysv.F... +Compiling ysytrs.F... Compiling ysytrf.F... Compiling ysymm.F... Compiling ysymv.F... -Compiling ysytrs.F... Compiling ysyr2k.F... Compiling ytrmm.F... Compiling ytrtri.F... Compiling jlacp2.F... Compiling ysyrk.F... -Compiling jsyrk.F... Compiling jsysv.F... +Compiling jsyrk.F... Compiling jsytrf.F... Compiling ystebz.F... Compiling ystein.F... @@ -48689,8 +48725,8 @@ Compiling util_sgroup.F... Compiling util_date.c... Compiling ga_iter_diag.F... -Compiling nga_idamax.F... Compiling ga_maxelt.F... +Compiling nga_idamax.F... Compiling ga_orth_vec.F... Compiling ga_pcg_min.F... Compiling ga_ran_fill.F... @@ -48706,7 +48742,6 @@ | 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... ga_iter_diag.F:377:72: 377 | end @@ -48717,11 +48752,22 @@ 83 | logical converged | ^~~~~~~~~ note: 'converged' was declared here +Compiling ga_get_diag.F... Compiling fortchar.c... Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.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 two_ind_trn.F... +Compiling util_pname.F... +Compiling util_module_avail.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -48730,6 +48776,11 @@ 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) +Compiling util_version.F... +Compiling util_nwchem_version.F... +Compiling mk_fit_xf.F... +Compiling int_2c_ga.F... +Compiling ma_solve.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'); @@ -48737,27 +48788,12 @@ fortchar.c:68:10: note: while referencing 'cstring' 68 | char cstring[FC_MAXLEN]; | ^~~~~~~ -Compiling util_pname.F... -Compiling util_module_avail.F... -Compiling util_version.F... -Compiling util_nwchem_version.F... -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... -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)). mk_fit_xf.F:95:10: 95 | If (Type .eq. 1) then @@ -48778,8 +48814,7 @@ 61 | Logical Status, DoSplit | ^~~~~~~ note: 'dosplit' was declared here -Compiling util_sleep.c... -Compiling util_rtdb_state.F... +Compiling util_system.c... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -48795,11 +48830,6 @@ 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_system.c... -Compiling ecce_print.c... -Compiling util_job.F... -Compiling util_getenv.F... -Compiling util_md.F... util_system.c: In function 'util_system_': util_system.c:22:12: warning: unused variable 'Siginit' [-Wunused-variable] 22 | void (*Siginit)(); @@ -48807,23 +48837,22 @@ util_system.c:21:9: warning: unused variable 'i' [-Wunused-variable] 21 | int i; | ^ -Compiling util_wall_remain.c... +Compiling util_sleep.c... +Compiling util_rtdb_state.F... +Compiling ecce_print.c... +Compiling util_job.F... +Compiling util_getenv.F... +Compiling util_md.F... Compiling ga_normf.F... +Compiling util_wall_remain.c... Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... -Compiling get_density.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 moeig_read.F... +Compiling get_density.F... Compiling util_debug.c... +Compiling ga_it2.F... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -48832,7 +48861,42 @@ 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 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)). +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_lkain_ext.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)). +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 freeze_input.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -48865,34 +48929,6 @@ 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) -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 -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_lkain_ext.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 freeze_input.F... Compiling ga_extra.F... freeze_input.F:83:51: @@ -48909,71 +48945,6 @@ Compiling util_ndim_test.F... Compiling util_perf_test.F... Compiling util_test_lu.F... -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_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -49054,22 +49025,8 @@ 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)). -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_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) @@ -49142,11 +49099,86 @@ 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... -Compiling util_eaf_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... +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)). util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -49155,6 +49187,7 @@ 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)). +Compiling util_eaf_test.F... util_dra_test.F:162:18: 162 | call ga_add(1, g_a, -1, g_b, g_b) @@ -49171,38 +49204,8 @@ 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)). -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_sf_test.F... +Compiling ga_lkain_2cpl3.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -49235,6 +49238,39 @@ 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 util_io.F... Compiling util_xyz.F... Compiling util_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... @@ -49260,14 +49296,27 @@ Compiling util_strips.F... Compiling util_poltensor.F... Compiling util_mygop.F... -Compiling util_gpu_affinity.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' make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' +Compiling md5wrap.c... +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]) + | ^~~~~~~~~~~~~~~~~~~~~~ util_md.F:852:72: 852 | b=a(i,k) @@ -49288,28 +49337,65 @@ 824 | integer idim,i,j,k,l,m | ^ note: 'k' was declared here -Compiling md5wrap.c... -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); - | ^~~~~~~~~~~~~~~ +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-openmpi/src/util/md5' Compiling ga_matpow.F... -md5wrap.c: At top level: Compiling util_pack.F... -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 mabyte_fill.F... +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)). Compiling ga_it_lsolve.F... +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 ga_it_orth.F... Compiling ga_orthog.F... Compiling util_jacobi.F... Compiling ga_accback.c... -Compiling ga_asymmetr.c... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -49318,7 +49404,6 @@ 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' 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, @@ -49327,7 +49412,9 @@ ga_accback.c:78:6: warning: old-style function definition [-Wold-style-definition] 78 | void nga_access_callback_release_(g_a, ilo, ihi, | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling ga_asymmetr.c... Compiling util_gnxtval.c... +Compiling nxtask.F... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -49338,7 +49425,6 @@ 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... @@ -49352,8 +49438,8 @@ 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] Compiling util_test_cholesky.F... +nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] Compiling util_sillysort.F... Compiling util_talker.c... util_mirror.F:24:23: @@ -49375,56 +49461,6 @@ | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 89 | addr_name_buf); | ~~~~~~~~~~~~~~ -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[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 @@ -52873,7 +52909,7 @@ 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.51021 +Could not open file: tce_mrcc_sublock.F.3532023 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 @@ -53063,27 +53099,27 @@ `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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo The following subdirectories are built: >> 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 cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +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 "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 "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 "# Request modules from user: pnnl" >> 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 "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 >> 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 The following directories are excluded from the build: >> 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 develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG +echo "CONFIG_LIBS = " >> nwchem_config.h 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 @@ -53104,19 +53140,19 @@ 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 +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 "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo The following subdirectories are built: >> 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 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 corresponding to these libraries: >> NWCHEM_CONFIG cat util_module_avail_F.end >> ../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 -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 -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 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 @@ -53136,8 +53172,8 @@ ***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 -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/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64 make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/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 @@ -54623,11 +54659,11 @@ 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 basis.F... Compiling bas_input.F... +Compiling basis.F... Compiling bas_contrib.F... -Compiling basisP.F... Compiling bas_checksum.F... +Compiling basisP.F... Compiling bas_blas.F... Compiling bas_blasP.F... Compiling bas_vec_info.F... @@ -54674,18 +54710,16 @@ 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.F... Compiling geom_input2.F... Compiling geom_3d.F... Compiling geom_2d.F... Compiling geom_1d.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... +Compiling geom_checksum.F... geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -54694,14 +54728,6 @@ 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 @@ -54710,7 +54736,17 @@ 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) +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)). +Compiling geom_getsym.F... Compiling geom_driver_utils.F... +Compiling geom_fragment.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/geom' geom_getsym.F:87:16: @@ -54803,6 +54839,21 @@ 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)). +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' @@ -54838,21 +54889,6 @@ 4506 | integer kat,k,JJC4,JJS4,jjc2,j,i | ^ note: 'k' was declared here -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:4149:72: 4149 | return @@ -54972,12 +55008,12 @@ 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_set.F... Compiling input_title.F... +Compiling input_set.F... Compiling get_inp_file.F... -Compiling input_parse.F... Compiling memory_def.F... Compiling speech_input.F... input_set.F:173:12: @@ -55050,13 +55086,6 @@ 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) | ~~~~~~^~~~~ @@ -55064,6 +55093,13 @@ rtdb.h:166:42: note: previously declared as an array 'char[36]' 166 | extern int rtdb_seq_getfname(const int, char [36]); | ^~~~~~~~~ +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.c: In function 'rtdb_getfname': rtdb.c:218:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] 218 | return status; @@ -55126,23 +55162,23 @@ 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_gradient.F... Compiling task_freq.F... Compiling task_hessian.F... Compiling task_dynamics.F... Compiling task_thermo.F... -Compiling task_save_state.F... Compiling task_et.F... -Compiling task.F... +Compiling task_save_state.F... Compiling task_input.F... +Compiling task.F... Compiling task_shell_input.F... -task_thermo.F:80:61: +task_dynamics.F:94:61: - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 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: @@ -55153,78 +55189,6 @@ 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_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_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_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_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_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_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:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -55241,6 +55205,14 @@ 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_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)). Compiling task_num_grad.F... task_hessian.F:302:72: @@ -55253,17 +55225,14 @@ | ^~~~~~ note: 'status' was declared here Compiling task_vscf.F... -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)). -Compiling task_property.F... -Compiling task_bsse.F... -Compiling task_dntmc.F... + 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_optimize.F:145:55: 87 | if (.not. rtdb_get(rtdb, 'opt:driver', mt_log, 1, ousedriver)) @@ -55280,7 +55249,24 @@ 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_jefftce.F... +Compiling task_property.F... +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)). +Compiling task_dntmc.F... +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_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -55289,7 +55275,6 @@ 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)). -Compiling task_ncc.F... task_vscf.F:156:58: 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -55298,14 +55283,30 @@ 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)). -task_dntmc.F:77:61: +task.F:193:50: - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 193 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 ...... - 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)). + 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)). +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_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_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -55322,11 +55323,52 @@ 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_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) +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)). +Compiling task_jefftce.F... +Compiling task_ncc.F... Compiling task_rfcf.F... Compiling task_gwmol.F... Compiling task_bsemol.F... -Compiling task_aoints.F... -Compiling task_nadtrc.F... +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)). task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -55351,6 +55393,7 @@ 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)). +Compiling task_aoints.F... task_bsemol.F:129:58: 39 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) @@ -55359,14 +55402,7 @@ 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)). -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_nadtrc.F... task_nadtrc.F:48:58: 28 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -55452,17 +55488,17 @@ 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 dosymops.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_map.F... +Compiling opprint.f... Compiling sym_apply_op.F... gensym_extra.F:59:10: @@ -55476,37 +55512,33 @@ 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... -Compiling sym_num_ops.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_ap_cart.F... +Compiling sym_cent_map.F... +Compiling sym_num_ops.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... -gensym.f:314:10: - - 314 | isym=nops*3 - | ^~~~ -Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] Compiling sym_op_cname.F... Compiling sym_pr_ops.F... Compiling deter3.F... Compiling sym_op_clsfy.F... Compiling sym_tr_bs_op.F... +gensym.f:314:10: + + 314 | isym=nops*3 + | ^~~~ +Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] 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... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -55517,6 +55549,10 @@ 25 | integer class, op, ir, itrace, i | ^~~~~~ note: 'itrace' was declared here +Compiling sym_inv_op.F... +Compiling sym_mo_adapt.F... +Compiling sym_g_sym.F... +Compiling wrcell.F... Compiling dctr.f... Compiling sym_irrepname.F... Compiling sym_abelian.F... @@ -55529,8 +55565,8 @@ 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_mo_ap_op.F... 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... @@ -55547,10 +55583,10 @@ Compiling output.f... Compiling errquit.F... Compiling ffflush.F... -Compiling print_center.F... Compiling util_flush.F... -Compiling util_sgroup.F... +Compiling print_center.F... Compiling util_host.c... +Compiling util_sgroup.F... Compiling util_date.c... Compiling input_echo.F... Compiling util_transpose.F... @@ -55561,16 +55597,6 @@ 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)). ga_iter_diag.F:377:72: 377 | end @@ -55581,12 +55607,23 @@ 83 | logical converged | ^~~~~~~~~ note: 'converged' was declared here +Compiling ga_mix.F... +Compiling ga_list.F... Compiling ga_it_proj.F... Compiling ga_screen.F... Compiling ga_get_diag.F... Compiling fortchar.c... +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 seq_output.F... Compiling ga_mat2col.F... +Compiling util_ch_brd.F... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -55595,17 +55632,8 @@ 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... -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_pname.F... -Compiling sread.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -55614,9 +55642,15 @@ 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 sread.F... Compiling swrite.F... -Compiling banner.f... -Compiling util_print.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]; + | ^~~~~~~ swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -55625,6 +55659,8 @@ 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... cp util_v_stub.F util_version.F Compiling util_nwchem_version.F... @@ -55662,7 +55698,6 @@ 61 | Logical Status, DoSplit | ^~~~~~~ note: 'dosplit' was declared here -Compiling util_legal.F... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -55671,6 +55706,7 @@ 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... @@ -55678,28 +55714,28 @@ 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))) - | ^ -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 util_sleep.c... Compiling util_rtdb_state.F... Compiling ecce_print.c... Compiling util_random.F... util_system.c: In function 'util_system_': -Compiling util_job.F... 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... +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 util_getenv.F... Compiling util_getarg.F... util_file_copy.c: In function 'util_file_parallel_copy': @@ -55713,8 +55749,8 @@ Compiling util_md.F... Compiling util_md_c.c... Compiling util_md_sockets.c... -Compiling atoi.F... Compiling dgewr.F... +Compiling atoi.F... Compiling indint.F... Compiling util_wall_remain.c... Compiling ga_normf.F... @@ -55732,17 +55768,16 @@ 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... -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: +corr_mk_ref.F:384:14: - 1 | logical function nw_inp_from_character(rtdb, string) - | ^ -note: '__result_nw_inp_from_characte' was declared here + 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 util_debug.c... +Compiling util_erf.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -55751,15 +55786,6 @@ 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)). -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_erf.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -55792,19 +55818,29 @@ 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_cflush.c... -corr_mk_ref.F:384:14: +bgj.F:399:60: - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 + 69 | & 1, itype)) then + | 2 ...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 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_cflush.c... +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_ascii_plot.F... Compiling util_length_scale.F... -Compiling ga_it2.F... Compiling ga_lkain_ext.F... +Compiling ga_it2.F... Compiling ma_print.F... Compiling freeze_input.F... Compiling ga_extra.F... @@ -55820,6 +55856,10 @@ 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) @@ -55900,9 +55940,6 @@ 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_ndim_test.F... -Compiling util_perf_test.F... -Compiling util_test_lu.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -55967,23 +56004,6 @@ 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)). -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: @@ -56082,6 +56102,22 @@ 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)). +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_sf_test.F... util_eaf_test.F:371:30: @@ -56091,7 +56127,6 @@ 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)). -Compiling ga_lkain_2cpl3.F... util_eaf_test.F:371:38: 191 | $ buf(1), buf_sz)) @@ -56116,6 +56151,7 @@ 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 ga_lkain_2cpl3.F... Compiling util_io.F... Compiling util_xyz.F... ga_lkain_2cpl3.F:111:34: @@ -56160,13 +56196,6 @@ 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... -Compiling ao_1prdm_write.F... -Compiling util_strips.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -56177,6 +56206,13 @@ 602 | logical debug1 | ^~~~~~ note: 'debug1' was declared here +Compiling util_fadvise.c... +./util_scalapack_info.bash +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... Compiling util_mygop.F... Compiling util_isnan.c... @@ -56194,8 +56230,8 @@ Compiling linux_printaff.c... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util' Making all in md5 -Compiling util_version.F... 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: @@ -56217,6 +56253,54 @@ 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) + | ^~~~~~~~~~ +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]) + | ^~~~~~~~~~~~~~~~~~~~~~ +/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 +make[5]: 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') @@ -56267,62 +56351,14 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -/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 -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) - | ^~~~~~~~~~ -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]) - | ^~~~~~~~~~~~~~~~~~~~~~ -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... -Got lock on /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.lock Compiling dabsmax.F... Compiling dfill.F... Compiling ifill.f... -ar rU /build/reproducible-path/nwchem-7.3.0/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_lsolve.F... @@ -56341,9 +56377,6 @@ Compiling util_rsg.f... Compiling stpr_sjacobi.F... Compiling util_memcpy.c... -Compiling ga_accback.c... -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 ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -56354,10 +56387,16 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^~~~~~~~~~ note: 'rnorm_prev' was declared here +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 ga_accback.c... Compiling ga_asymmetr.c... Compiling util_gnxtval.c... +Compiling nxtask.F... +Compiling util_mirror.F... +Compiling ga_copy_dz.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, @@ -56366,12 +56405,9 @@ ga_accback.c:78:6: warning: old-style function definition [-Wold-style-definition] 78 | void nga_access_callback_release_(g_a, ilo, ihi, | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling nxtask.F... -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... nxtask.F:125:72: 125 | end @@ -56382,10 +56418,11 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -Compiling util_sillysort.F... -Compiling util_talker.c... +Compiling util_test_cholesky.F... nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +Compiling util_talker.c... Compiling icopy.f... +Compiling dsum.f... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -56394,19 +56431,7 @@ 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... -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); - | ~~~~~~~~~~~~~~ Compiling zsum.f... dgami.f:351:72: @@ -56428,6 +56453,17 @@ 932 | I = NOS + 1 - II | ^ note: 'i' was declared here +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); + | ~~~~~~~~~~~~~~ util_rsg.f:102:16: 102 | if (e2(m) .le. c) go to 120 @@ -56459,8 +56495,8 @@ 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... +Compiling perfm_flop.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' @@ -56474,11 +56510,11 @@ 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_data.F... Compiling bq_input.F... Compiling bq_rtdb.F... -Compiling bq_force.F... Compiling bq_main.F... -Compiling bq_data.F... +Compiling bq_force.F... Compiling bq_checksum.F... bq_rtdb.F:109:50: @@ -56612,13 +56648,14 @@ Compiling cando_sp.F... Compiling exact_mem.F... Compiling exactd_mem.F... -Compiling int_1e3ov.F... Compiling int_1cg.F... -Compiling int_2e2c.F... Compiling int_1estv.F... +Compiling int_1e3ov.F... Compiling int_2e3c.F... +Compiling int_2e2c.F... Compiling int_acc.F... Compiling int_canon.F... +Compiling int_chk_init.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -56626,12 +56663,11 @@ :10:0: note: this is the location of the previous definition -Compiling int_chk_init.F... +Compiling int_chk_sh.F... cando_sp.F:294:0: 294 | #define USE_TEXAS Warning: 'USE_TEXAS' redefined -Compiling int_chk_sh.F... :10:0: note: this is the location of the previous definition @@ -56657,7 +56693,6 @@ 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))) @@ -56666,6 +56701,7 @@ 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_nint.F... Compiling int_pgen1e.F... Compiling int_projpole.F... int_mpole.F:315:72: @@ -56688,10 +56724,13 @@ 103 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here -Compiling intd_1eh1.F... Compiling int_term.F... +Compiling intd_1eh1.F... Compiling intd_1eov.F... Compiling intd_1eke.F... +Compiling int_1er.F... +Compiling intd_2e2c.F... +Compiling intd_2e3c.F... int_projpole.F:168:72: 168 | if (Li.eq.-1) i_gen = i_gen_save @@ -56702,12 +56741,11 @@ 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) @@ -56732,21 +56770,18 @@ 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... Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... Compiling intdd_1eh1.F... -Compiling intdd_1eov.F... -intd_init.F:368:50: +intbdd_2e4c.F:236:25: - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 + 236 | call ycopy (numint,eri,1,scr,1) + | 1 ...... - 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)). + 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) intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -56763,24 +56798,24 @@ 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) -intbdd_2e4c.F:236:25: +intd_init.F:368:50: - 236 | call ycopy (numint,eri,1,scr,1) - | 1 + 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) + | 2 ...... - 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) + 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 intdd_1eov.F... Compiling intdd_2e2c.F... Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... -Compiling intp_1eov.F... Compiling intp_1eke.F... +Compiling intp_1eov.F... Compiling intp_1epe.F... Compiling intp_2e2c.F... Compiling intp_2e3c.F... -Compiling intp_mpole.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -56789,6 +56824,7 @@ 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_mpole.F... Compiling intp_1e1cpe.F... Compiling intp_2e3ct.F... Compiling intp_mpolel.F... @@ -56799,6 +56835,7 @@ 203 | if (Li.eq.-1) i_gen = i_gen_save | ^ Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] +Compiling intpd_1eke.F... intp_mpole.F:83:15: 83 | integer i_gen_save, j_gen_save @@ -56814,10 +56851,11 @@ 83 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here -Compiling intpd_1eke.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 @@ -56828,11 +56866,9 @@ 121 | integer l_int, ij_int, ij_int_x, num_int | ^~~~~~~ note: 'num_int' declared here -Compiling intpd_2e3c.F... -Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... -Compiling intd_1eso.F... Compiling intso_1e.F... +Compiling intd_1eso.F... Compiling int_1epvpe.F... Compiling int_1epxvpe.F... Compiling int_vstat1e.F... @@ -56856,9 +56892,9 @@ Compiling cosmo_screen.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/api' Compiling int_hf1sp.F... -Compiling int_l2e4c.F... Compiling intb_init4c.F... Compiling intb_2e4c.F... +Compiling int_l2e4c.F... Compiling int_2e4c.F... int_hf1sp.F:597:56: @@ -56876,21 +56912,20 @@ 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 hf3mkr.f... Compiling hf3pot.F... +Compiling hf3mkr.f... Compiling defNxyz.F... Compiling getNxyz.F... -Compiling matchNxyz.F... Compiling hf1.F... -Compiling hf1mke3.f... +Compiling matchNxyz.F... Compiling hf1mkr.f... +Compiling hf1mke3.f... Compiling hf1set3.F... Compiling hf2.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 @@ -56901,6 +56936,7 @@ 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... @@ -57081,9 +57117,9 @@ Compiling init70.F... Compiling qout70.F... Compiling sinfo.F... +Compiling sp0011.F... Compiling sp0000.F... Compiling sp0001.F... -Compiling sp0011.F... Compiling sp0101.F... Compiling sp0111.F... Compiling tabgen.f... @@ -57101,20 +57137,20 @@ Compiling hf1d.F... Compiling hf2d.F... Compiling hfd2oi.f... -Compiling hfdkei.F... Compiling hfderi.F... -Compiling hfdnai.f... +Compiling hfdkei.F... Compiling hfefi.f... +Compiling hfdnai.f... Compiling hf2d_2a.F... Compiling hf2d_2b.F... +Compiling hf2d_2a2b.F... +Compiling hf2d_3a2b.F... +Compiling hf2d_3a.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_2a2b.F... -Compiling hf2d_3a2b.F... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... Compiling hf2PRtoAB.f... @@ -57145,9 +57181,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/texas' Compiling texas_face.F... Compiling big_service.F... +Compiling texas_hf.F... Compiling getmem.F... Compiling amshift.F... -Compiling texas_hf.F... Compiling assemblx.F... Compiling spec_block.F... Compiling cshneg.f... @@ -57160,46 +57196,16 @@ 805 | s=zero | ^ Warning: 'zero' is used uninitialized [-Wuninitialized] -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) -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) -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) -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) 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) +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here spec_calcint.F:106:72: 106 | call doblock2(kbl,bl(klblock),jdoit) @@ -57275,11 +57281,6 @@ 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -big_service.F:805:12: - - 805 | s=zero - | ^ -note: 'zero' was declared here spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) @@ -57305,46 +57306,301 @@ 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1438:72: +spec_calcint.F:255:72: - 1438 | * bl(indx), ijenx,klenx) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:82:72: +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +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 'nkbl' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +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 'nijb' at (1); passed REAL(8) to INTEGER(8) +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) +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) +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) +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) +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) +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) +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) +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) +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) +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) +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 'isupblk' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +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) ) @@ -57360,11 +57616,6 @@ 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'nblock1_back' 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) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) @@ -57375,36 +57626,16 @@ 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_p' 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) 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:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblok1' 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) texas_hf.F:485:72: 485 | * bl(iqorder),ngcont) | 1 Warning: Type mismatch in argument 'iqorder' 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) texas_hf.F:493:72: 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) @@ -57415,11 +57646,6 @@ 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) -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) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -57435,16 +57661,6 @@ 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) -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) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -57455,11 +57671,6 @@ 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) -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) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -57470,11 +57681,6 @@ 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) -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) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -57485,11 +57691,6 @@ 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) -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) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -57505,16 +57706,6 @@ 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'ijblock' 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:512:72: 512 | * bl(isbl_split),isplit ) @@ -57550,56 +57741,16 @@ 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_split' 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) 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) -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) 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) -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) -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) -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) -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:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) @@ -57615,36 +57766,16 @@ 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) -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) 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) -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) -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: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) -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) texas_hf.F:938:72: 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) @@ -57665,126 +57796,16 @@ 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) -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) 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) -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) -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) -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) -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) -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: +assemblx.F:1438:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 1438 | * bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1456:72: 1456 | * bl(indx), ijenx,klenx) @@ -58085,36 +58106,6 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' 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) spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) @@ -58205,8 +58196,53 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -Compiling precalc2.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) +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) Compiling prepint.F... +Compiling precalc2.F... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -58245,6 +58281,7 @@ 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) ) @@ -58325,7 +58362,6 @@ 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) -Compiling lab_reorder.F... Compiling rt123.F... Compiling shells.F... Compiling time.f... @@ -58446,38 +58482,6 @@ 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... precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -58518,40 +58522,72 @@ 1606 | factab=abs( est_is*est_js ) | ^~~~~~ note: 'factab' was declared here -Compiling convert.f... -Compiling test_calc2.f... -Compiling screened_op.F... -Compiling trobsa.F... -trobsa.F:292:72: +uniq_pairs.F:74:72: - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) + 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:40:72: - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) + 40 | * bl(ij_uniqe) , nij_uniqe ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:42:72: - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +Compiling gencon.f... +Compiling convert.f... +Compiling derivat.F... +gencon.f:352:72: - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:366:72: - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:370:72: - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +Compiling test_calc2.f... +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 +Compiling screened_op.F... +Compiling trobsa.F... spec_destiny.F:341:72: 341 | icfx(integ_n0)=iix(1) @@ -58592,36 +58628,36 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -precalc2.F:579:72: +trobsa.F:292:72: - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:488:19: + 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: - 488 | est_ip=1.d0 - | ^~~~~~ -note: 'est_ip' was declared here -precalc2.F:579:72: + 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: - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:19: + 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: - 517 | est_jp=1.d0 - | ^~~~~~ -note: 'est_jp' was declared here -precalc2.F:584:72: + 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: - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:20: + 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: - 562 | factab=abs( est_is*est_js ) - | ^~~~~~ -note: 'factab' was declared here + 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) spec_destiny.F:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -58775,8 +58811,8 @@ 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_angint.f... +Compiling ecp_3j_prod.f... Compiling ecp_angrad.f... Compiling ecp_bess_asy.F... Compiling ecp_bess_pow.f... @@ -58786,15 +58822,6 @@ Compiling ecp_c2srecur.f... Compiling ecp_cart_xpd.F... Compiling ecp_contract.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) -Compiling ecp_cstrans.F... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -58805,19 +58832,28 @@ 20 | double precision wa,wb,wc,zero,half | ^~ note: 'wa' was declared here +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) 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_init_con.F... Compiling ecp_int1.F... Compiling ecp_int2.F... -Compiling ecp_matpi.F... Compiling ecp_integral.F... +Compiling ecp_matpi.F... Compiling ecp_matpr.F... Compiling ecp_radint0.F... -Compiling ecp_radint1.F... Compiling ecp_radint2.F... +Compiling ecp_radint1.F... Compiling ecp_s2ccoef.f... Compiling ecp_s2cnorm.F... Compiling ecp_so_ang.F... @@ -58835,12 +58871,18 @@ 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_local0.F... Compiling ecp_locint1.F... Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.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... +Compiling ecp_t2_p3pow.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -58851,15 +58893,9 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^~~~~~ note: 'prefac' was declared here -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... -Compiling ecp_t2_p3pow.F... Compiling ecp_t2_p4pow.F... -Compiling ecp_gradient.F... Compiling ecp_ind_var.f... +Compiling ecp_gradient.F... Compiling ecp_grad_a.F... Compiling ecp_grad_b.F... Compiling ecp_hessian.F... @@ -58878,8 +58914,8 @@ 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_root4.F... Compiling hnd_rt123.F... +Compiling hnd_root4.F... Compiling hnd_root5.F... Compiling hnd_droot.F... Compiling hnd_1emem.F... @@ -59061,8 +59097,8 @@ 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 modelpotential_input.F... Compiling get_modelpotential_params.F... Compiling calc_modelpotential.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/NWints/rel' @@ -59079,6 +59115,7 @@ Compiling rel_pvp.F... Compiling rel_pot.F... Compiling rel_pot2.F... +Compiling rel_2e4c_sf.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ @@ -59087,15 +59124,15 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_2e4c_sf.F... -Compiling rel_LLSS.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... +Compiling rel_oneld_cosmo.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -59104,7 +59141,6 @@ 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 \\ @@ -59133,12 +59169,12 @@ 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 dk_input.F... Compiling int_1edk_ga.F... +Compiling dk_input.F... Compiling int_pxvp_ga.F... +Compiling dkdiv_energy.F... Compiling int_1edkso_ga.F... Compiling bas_create_uncont.F... -Compiling dkdiv_energy.F... dk_input.F:110:61: 108 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) @@ -59185,8 +59221,8 @@ Compiling denmad.F... Compiling jacod.F... Compiling pdfded.F... -Compiling tracd.F... Compiling cmergd.F... +Compiling tracd.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -59200,7 +59236,6 @@ Compiling oeigd.F... Compiling shalfd.F... Compiling trafsd.F... -Compiling creded.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -59211,10 +59246,11 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^~ note: 'tt' was declared here +Compiling creded.F... Compiling square.F... Compiling tramad.F... -Compiling guess_mem.F... Compiling datoms.F... +Compiling guess_mem.F... Compiling starcd.F... Compiling writel.F... Compiling printbasis.F... @@ -59232,8 +59268,8 @@ Making libraries in ddscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' Compiling comp4_bins.F... -Compiling comp4_insert.F... Compiling rhf_dens_mo.F... +Compiling comp4_insert.F... Compiling scf_sym_adap.F... Compiling rhf_fock_2e.F... Compiling scf_lindep.F... @@ -59241,8 +59277,17 @@ Compiling scf.F... Compiling scf_input.F... Compiling schwarz_init.F... -Compiling vectors_inp.F... Compiling int_1e_ga.F... +Compiling vectors_inp.F... +Compiling schwarz_pr.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_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -59259,16 +59304,6 @@ 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 schwarz_pr.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)). -Compiling ga_orth_mos.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -59285,6 +59320,7 @@ 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 ga_orth_mos.F... Compiling schwarz_tidy.F... scf.F:193:9: @@ -59294,6 +59330,8 @@ 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)). +Compiling int2e_balance.F... +Compiling vectors.F... scf.F:307:56: 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) @@ -59302,8 +59340,6 @@ 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... @@ -59314,15 +59350,8 @@ Compiling movecs_rotate.F... Compiling movecs_molden.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) Compiling movecs_lock.F... +Compiling fock_2e.F... int_1e_ga.F:727:72: 727 | ocache=ocache_save @@ -59333,8 +59362,8 @@ 646 | logical ocache_save | ^~~~~~~~~~~ note: 'ocache_save' was declared here -Compiling fock_2e.F... Compiling fock_2e_et.F... +Compiling fock_2e_a.F... int_1e_ga.F:444:72: 444 | ocache=ocache_save @@ -59345,6 +59374,14 @@ 229 | 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) movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -59377,7 +59414,6 @@ 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) -Compiling fock_2e_a.F... fock_2e.F:111:55: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -59423,12 +59459,71 @@ Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... -Compiling scf_vec_guess.F... Compiling rohf.F... +Compiling scf_vec_guess.F... Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... Compiling rohf_canon.F... Compiling rohf_k2cf.F... +Compiling rohf_precon.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)). +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_shift.F... +Compiling rohf_step.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -59525,67 +59620,6 @@ 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... -Compiling rohf_rotate.F... -Compiling scf_get_info.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)). -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)). rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -59594,6 +59628,7 @@ 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) @@ -59643,9 +59678,19 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf_hscale.F... +Compiling scf_get_info.F... Compiling fock_2e_file.F... Compiling rohf_hxx.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_fock.F... +Compiling scf_movecs.F... Compiling rohf_fock2g.F... rohf_fock.F:256:25: @@ -59679,17 +59724,11 @@ 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_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_movecs.F... Compiling rohf_h1e.F... Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... +Compiling rohf_dens.F... +Compiling movecs_phase.F... scf_get_info.F:363:58: 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) @@ -59698,8 +59737,6 @@ 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... -Compiling rohf_dens.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -59708,11 +59745,10 @@ 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 movecs_phase.F... Compiling riscf_fock.F... Compiling riscf_init.F... -Compiling riscf_list.F... Compiling riscf_tidy.F... +Compiling riscf_list.F... Compiling riscf_trans.F... Compiling do_riscf.F... rohf_hessv2.F:293:14: @@ -59731,6 +59767,7 @@ 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) +Compiling riscf_dovecs.F... rohf_hessv2.F:314:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -59827,11 +59864,8 @@ 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_dovecs.F... Compiling rohf_scat.F... Compiling uhf.F... -Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -59840,7 +59874,26 @@ 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_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 print_integ_list.F... Compiling uhf_hessv2.F... +Compiling print_1eints.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 rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -59881,13 +59934,6 @@ 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_integ_list.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 print_1eints.F... Compiling riscf_square.F... Compiling riscf_io.F... riscf_square.F:75:57: @@ -59901,23 +59947,11 @@ Compiling movecs_pr_anal.F... Compiling rohf_lagr.F... Compiling rohf_diis.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 rhf_fock.F... Compiling multipole.F... +Compiling rhf_fock.F... Compiling ga_mat_to_vec.F... Compiling movecs_frag.F... Compiling localize.F... -Compiling int_dip_ga.F... -Compiling fock_xc.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -59939,8 +59973,11 @@ 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 int_dip_ga.F... +Compiling fock_xc.F... Compiling fock_xc_dm3d.F... Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... fock_xc.F:119:54: 104 | & calc_type)) then @@ -59991,9 +60028,6 @@ 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) -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... -Compiling rohf_hessv3.F... fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) @@ -60007,10 +60041,10 @@ 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... +Compiling rohf_hessv3.F... Compiling fock_2e_cam.F... Compiling ga_get2eri.F... -Compiling scf_frozemb.F... -Compiling print_integrals.F... localize.F:58:24: 58 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -60089,26 +60123,8 @@ 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_xc_dm3d.F:297:72: - - 297 | do i=1,dims(1) - | ^ -Warning: 'dims' may be used uninitialized [-Wmaybe-uninitialized] -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 +Compiling scf_frozemb.F... +Compiling print_integrals.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -60157,6 +60173,29 @@ 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 rohf_hessv2_ext.F... +fock_xc_dm3d.F:297:72: + + 297 | do i=1,dims(1) + | ^ +Warning: 'dims' may be used uninitialized [-Wmaybe-uninitialized] +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 +Compiling rohf_hessv3_ext.F... +Compiling uhf_hessv2_ext.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -60298,13 +60337,12 @@ 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... -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' scf_dump_evp_input.F:74:72: 74 | & action="write",status="replace") @@ -60315,8 +60353,6 @@ 18 | integer :: funit | ^~~~~ note: 'funit' declared here -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) @@ -60337,6 +60373,7 @@ 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' uhf_hessv2_ext.F:3800:72: 3800 | chunk(1) = dims(1) @@ -60347,19 +60384,18 @@ 3759 | & dims(3),chunk(3) | ^~~~~~~ note: 'dims' declared here -Compiling fock_2e_slab.F... Compiling fock_2e_task.F... -Compiling fock_labscal.F... +Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... +Compiling fock_labscal.F... Compiling fock_2e_c.F... Compiling fock_scale.F... Compiling fock_densc.F... -Compiling schwarz_atom.F... -Compiling comp4_ext.F... Compiling schwarz_sh.F... +Compiling comp4_ext.F... +Compiling schwarz_atom.F... Compiling int2e_file.F... Compiling ao_replicated.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf/fast' fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -60390,16 +60426,6 @@ 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 ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -60420,6 +60446,16 @@ 916 | integer ilo, ihi, inprim, ingen, itype | ^~~ note: 'ihi' 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 Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... @@ -60428,8 +60464,16 @@ Compiling gauleg.f... Compiling solver.F... Compiling vsint.F... -Compiling pot_shell.F... -Compiling fastj_direct.F... +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 solver.F:1030:15: 1029 | do j = 0,lmax @@ -60460,17 +60504,7 @@ 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] -Compiling fastj_range.f... -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here +Compiling pot_shell.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -60479,11 +60513,6 @@ 170 | $ oversample)) oversample = 1.8d0 | 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] fastj.F:1994:36: 650 | $ radial*double_factorial(n+l+1)/ @@ -60492,13 +60521,18 @@ 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] +Compiling fastj_direct.F... anlfit.F:598:39: 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^~~~ note: 'ptwo' was declared here -Compiling newfmm.F... -Compiling potential.F... +Compiling fastj_range.f... anlfit.F:615:72: 615 | D(1)=PTWO @@ -60509,6 +60543,10 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^~~~ note: 'ptwo' was declared here +Compiling newfmm.F... +Compiling potential.F... +Compiling sint.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -60517,6 +60555,16 @@ 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)). +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 newfmm.F:1152:30: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -60525,8 +60573,6 @@ 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)). -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/ddscf' -Compiling sint.F... sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) @@ -60537,16 +60583,6 @@ 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) -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 @@ -60557,16 +60593,6 @@ 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^~~~~ note: 'start' 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 fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -60657,6 +60683,16 @@ 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 + | ^ +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 @@ -60676,8 +60712,8 @@ Making libraries in gradients make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gradients' Compiling gradients.F... -Compiling grad1.F... Compiling grad_force.F... +Compiling grad1.F... Compiling scf_gradient.F... Compiling grad_dens.F... Compiling grad_inp.F... @@ -60713,8 +60749,8 @@ Making libraries in moints make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/moints' Compiling atwtest.F... -Compiling direct_mp2.F... Compiling mointdriver.F... +Compiling direct_mp2.F... Compiling moints_1e.F... Compiling moints_dbg.F... Compiling moints_gsh1.F... @@ -60731,14 +60767,6 @@ 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(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_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -60779,6 +60807,14 @@ 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) @@ -60808,11 +60844,11 @@ 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_aodisk.F... +Compiling moints_2x.F... Compiling moints_6x.F... Compiling moints_semi.F... -Compiling moints_2x.F... Compiling moints_aux2.F... moints_aodisk.F:1719:22: @@ -60959,15 +60995,15 @@ 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_rdinput.F... Compiling dft_inpana.F... +Compiling dft_rdinput.F... Compiling dft_input.F... Compiling tol_inp.F... Compiling grid_inp.F... Compiling xc_inp.F... -Compiling conv_inp.F... Compiling cdft_inp.F... Compiling occup_input.F... +Compiling conv_inp.F... tol_inp.F:70:57: 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) @@ -60976,22 +61012,6 @@ 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)) @@ -61016,6 +61036,22 @@ 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: + + 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)). grid_inp.F:144:60: 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) @@ -61024,22 +61060,6 @@ 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)) @@ -61096,6 +61116,30 @@ 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) +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)). +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_rdinput.F:99:52: 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -61104,6 +61148,14 @@ 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)). dft_inpana.F:1093:28: 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -61120,22 +61172,6 @@ 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)). -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)). 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 @@ -61150,13 +61186,13 @@ Compiling dft_main0d.F... Compiling dft_scf.F... Compiling print_irrep_occp.F... -Compiling dft_scfutil.F... Compiling dft_fockbld.F... -Compiling dft_symbr.F... -Compiling fukui.F... +Compiling dft_scfutil.F... Compiling dft_pstat.F... -Compiling dft_diagn.F... +Compiling fukui.F... Compiling dft_canorg.F... +Compiling dft_symbr.F... +Compiling dft_diagn.F... Compiling dft_dump_info.F... Compiling dft_fant.F... Compiling dft_printinfo.F... @@ -61209,6 +61245,85 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling dft_fock_efield.F... +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_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)). +dft_fockbld.F:207:72: + + 207 | & time2_ke-time1_ke + | ^ +Warning: 'time1_ke' may be used uninitialized [-Wmaybe-uninitialized] +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: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 dft_scf.F:278:43: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -61249,6 +61364,7 @@ 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)). +Compiling dft_spinflip.F... dft_scf.F:1102:62: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -61313,96 +61429,16 @@ 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) -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_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... -Compiling dft_nwmolden.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_spinflip.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)). -dft_canorg.F:468:72: +dft_diagn.F:170:72: - 468 | dft_nonzvecs=max(noc,dft_nonzvecs) + 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 | ^ -Warning: '__result_dft_nonzvecs' may be used uninitialized [-Wmaybe-uninitialized] -dft_canorg.F:412:35: +Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] +dft_diagn.F:53:24: - 412 | integer function dft_nonzvecs(g_vecs,nbf,noc) - | ^ -note: '__result_dft_nonzvecs' was declared here + 53 | double precision time1,time2 + | ^~~~~ +note: 'time1' was declared here 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) @@ -61411,7 +61447,6 @@ 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... dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -61420,17 +61455,18 @@ 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)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' -dft_diagn.F:170:72: +Compiling dft_quickguess.F... +dft_canorg.F:468:72: - 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 + 468 | dft_nonzvecs=max(noc,dft_nonzvecs) | ^ -Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] -dft_diagn.F:53:24: +Warning: '__result_dft_nonzvecs' may be used uninitialized [-Wmaybe-uninitialized] +dft_canorg.F:412:35: - 53 | double precision time1,time2 - | ^~~~~ -note: 'time1' was declared here + 412 | integer function dft_nonzvecs(g_vecs,nbf,noc) + | ^ +note: '__result_dft_nonzvecs' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/scf_dft' dft_scf.F:1576:13: 1576 | if(lvan) then @@ -61463,15 +61499,15 @@ 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_invdiag.F... -Compiling dft_s2_value.F... Compiling dft_scfcvg.F... +Compiling dft_s2_value.F... Compiling diis_bld12.F... Compiling diis_bsolve.F... -Compiling diis_core.F... Compiling diis_driver.F... +Compiling diis_core.F... Compiling diis_hamwgt.F... Compiling dft_fdist_init.F... Compiling cdft_util.F... @@ -61537,6 +61573,7 @@ 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_roks_search_precond.F... dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -61545,60 +61582,41 @@ 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_search_precond.F... -Compiling dft_roks_step_energy.F... -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: +dft_cg_solve.F:120:11: - 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 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: + 120 | & ssmear))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling dft_roks_step_energy.F... +dft_cg_info.F:54:11: - 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 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_roks_fock.F:408:46: + 54 | $ nr_gswitch)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_cg_info.F:60:56: - 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 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_roks_fock.F:451:58: + 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_cg_info.F:72:55: - 259 | if (.not. rtdb_put(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) - | 2 + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 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)). + 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_uks_energy.F... Compiling dft_uks_hessv_2e.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.F... -Compiling dft_uks_nr_solve.F... dft_roks_hessv_2e.F:265:72: 265 | & time2_2e-time1_2e @@ -61639,30 +61657,48 @@ 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here -dft_cg_info.F:54:11: +Compiling dft_uks_hessv.F... +dft_roks_fock.F:385:25: - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 + 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 ...... - 54 | $ nr_gswitch)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_cg_info.F:60:56: + 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: - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 + 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 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_cg_info.F:72:55: + 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: - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 + 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 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) + 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_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_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_nr_solve.F... dft_roks_nr_solve.F:292:72: 292 | & time2_rot-time1_rot @@ -61684,6 +61720,7 @@ | ^~~~~~~~~ note: 'time2_rot' was declared here Compiling dft_uks_search_precond.F... +Compiling dft_uks_step_energy.F... dft_roks_fock.F:436:72: 436 | & time2_2e-time1_2e @@ -61772,7 +61809,6 @@ 41 | 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:251:72: 251 | & time2_2e-time1_2e @@ -61842,20 +61878,19 @@ 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_densmso.F... Compiling dft_mxovlso.F... -Compiling dft_scf_so.F... Compiling grad_force_so.F... Compiling dft_gradients_so.F... -Compiling grad1_so.F... Compiling vectors_so.F... Compiling grad_dens_so.F... -Compiling diis_bsolve_so.F... +Compiling grad1_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... -Compiling diis_refvec_so.F... grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -61864,6 +61899,7 @@ 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_refvec_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -61881,6 +61917,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) 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) @@ -61945,9 +61982,9 @@ 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_coul.F... Compiling getv_exch0.F... Compiling getv_exchX.F... +Compiling getv_exchY.F... dft_scf_so.F:311:37: 305 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -61996,9 +62033,11 @@ 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_exchY.F... Compiling getv_exchZ.F... Compiling getv_dftxc.F... +Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... +Compiling scf_sym_adap_so.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -62015,12 +62054,25 @@ 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 sym_mo_adapt_so.F... -Compiling sym_char_tab_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... +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) Compiling ga_orthog_so.F... sym_mo_adapt_so.F:436:30: @@ -62053,24 +62105,16 @@ note: 'i2' was declared here Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... -vectors_so.F:164:43: +Compiling xc_exso.F... +Compiling getv_coul_cd.F... +dft_frac_mo_so.F:59:9: - 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) - | 1 + 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) + | 2 ...... - 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status - | 2 + 59 | & dbl_mb(k_occ)) + | 1 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) -Compiling xc_exso.F... -Compiling getv_coul_cd.F... dft_scf_so.F:1760:72: 1760 | ihigh = nfilled + nmo_fon + nmo_fon2 @@ -62081,14 +62125,6 @@ 60 | integer nfilled, ilow, ihigh | ^~~~~~~ note: 'nfilled' was declared here -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)). vectors_so.F:676:72: 676 | end @@ -62165,8 +62201,8 @@ Compiling xc_sicutil.F... Compiling chk_dens.F... Compiling xc_util.F... -Compiling xc_chkdispauto.F... Compiling xc_vdw_init.F... +Compiling xc_chkdispauto.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_': @@ -62206,20 +62242,17 @@ | ^~~~~~~~~ Compiling xc_eval_basis.F... Compiling a_dist.F... -Compiling qdist.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.F... Compiling xc_dirac_screened.F... Compiling xc_fitv.F... 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) @@ -62228,6 +62261,9 @@ 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_lyp88.F... +Compiling xc_perdew86.F... +Compiling xc_perdew91.F... Compiling xc_pw91lda.F... Compiling xc_pw91ldag.F... Compiling xc_rhogen.F... @@ -62251,13 +62287,10 @@ 2063 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_hcth.F... Compiling xc_xpbe96.F... +Compiling xc_hcth.F... Compiling xc_xpw91.F... Compiling xc_tarad.F... -Compiling xc_mitani.F... -Compiling xc_mitani_dmr.F... -Compiling xc_murakn.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -62298,12 +62331,8 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^~~~~ note: 'nlfac' was declared here -Compiling xc_signf.F... -Compiling xc_gill96.F... -Compiling xc_xmpw91.F... -Compiling xc_xpkzb99.F... -Compiling xc_cpkzb99.F... -Compiling xc_cMpbe96.F... +Compiling xc_murakn.F... +Compiling xc_mitani.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -62344,6 +62373,13 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^~~~~ note: 'nlfac' was declared here +Compiling xc_mitani_dmr.F... +Compiling xc_signf.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... @@ -62351,6 +62387,91 @@ Compiling xc_sic.F... Compiling localize_sic.F... Compiling xc_optx.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 Compiling xc_optc.F... Compiling xc_atomblock.F... Compiling xc_replicated.F... @@ -62475,91 +62596,7 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^~~ note: 'at9' was declared here -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 +Compiling xc_xm06.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -62600,8 +62637,9 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^~~~ note: 'sss4' was declared here -Compiling xc_xm06.F... Compiling xc_cm06.F... +Compiling xc_spbe96.F... +Compiling xc_kt1.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -62642,8 +62680,6 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^~~~~ note: 'sopp4' was declared here -Compiling xc_spbe96.F... -Compiling xc_kt1.F... Compiling xc_ssbD_1.F... Compiling xc_s12x.F... Compiling xc_cams12x.F... @@ -62655,7 +62691,6 @@ Compiling hse08fx.F... Compiling xc_xsogga.F... Compiling xc_xmvs15.F... -Compiling xc_xm11.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -62741,9 +62776,11 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^~~~ note: 'cxb5' was declared here +Compiling xc_xm11.F... Compiling xc_xmn12.F... Compiling xc_xmn15.F... Compiling xc_csogga.F... +Compiling xc_cm11.F... xc_csogga.F:65:24: 65 | double precision CcA(0:5),CcB(0:5) @@ -62762,7 +62799,6 @@ 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... @@ -62773,8 +62809,14 @@ Compiling ts_vw.F... Compiling xc_xn12.F... Compiling xc_xscan.F... -Compiling xc_cscan.F... -Compiling xc_xscanl.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)). xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -62850,7 +62892,6 @@ 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] -Compiling xc_cscanl.F... xc_xn12.F:206:8: 206 | CC22 = -1.66220D+02 @@ -62891,16 +62932,9 @@ 211 | CC33 = -2.41834D+00 | ^~~~ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] -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 ts_pc.F... -Compiling xc_xncap.F... +Compiling xc_cscan.F... +Compiling xc_xscanl.F... +Compiling xc_cscanl.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -63056,13 +63090,41 @@ 159 | double precision dadp,dadg,dadt,dadr | ^~~~ note: 'dadt' was declared here +Compiling ts_pc.F... +Compiling xc_xncap.F... Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... +Compiling xc_cr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) | ^ Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] +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] xc_cscan.F:115:24: 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn @@ -63118,32 +63180,6 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^~~~~~~~ note: 'dalphadt' was declared here -Compiling xc_cr2scan.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_cr2scanl.F... Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... @@ -63176,8 +63212,8 @@ Compiling ga_chol_seq.F... Compiling ga_inv_seq.F... Compiling dft_invio.F... -Compiling dft_print_mats.F... Compiling dft_save_mats.F... +Compiling dft_print_mats.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/util' dft_print_mats.F:85:27: @@ -63194,31 +63230,15 @@ Compiling dft_tstamp.F... Compiling dft_pstrace.F... Compiling get_col.F... -Compiling movecs_log.F... Compiling nbf_to_mbf.F... +Compiling movecs_log.F... Compiling dft_frozemb.F... -Compiling dft_frozemb_fde.F... Compiling int_1e_fde.F... +Compiling dft_frozemb_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) +Compiling dft_genutils.F... dft_frozemb_fde.F:238:20: 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then @@ -63240,6 +63260,22 @@ 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_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_utilmap.F:125:72: 125 | A (get_lo(3).le.get_hi(3)) @@ -63270,15 +63306,15 @@ 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_sic.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_setang.F... Compiling grid_list.F... Compiling grid_setspac_params.F... Compiling grid_acc_def.F... @@ -63306,7 +63342,6 @@ 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_memory.F... grid_list.F:143:25: 143 | if (r.lt.r1) then @@ -63347,9 +63382,25 @@ 33 | & r4, RR, q1 | ^~ note: 'r4' was declared here +Compiling grid_memory.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_update_rtdb.F... Compiling grid_tasks.F... -Compiling grid_gen_pts.F... grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -63366,25 +63417,12 @@ 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_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_gen_pts.F... Compiling grid_setspac.F... Compiling grid_neighb.F... Compiling grid_cleanup.F... +Compiling grid_gaussq.F... +Compiling grid_finpts.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -63409,21 +63447,11 @@ 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_gaussq.F... -Compiling grid_finpts.F... Compiling grid_init.F... Compiling grid_loop.F... -Compiling grid_xcfit.F... Compiling dftg_loop.F... +Compiling grid_xcfit.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/grid' -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 @@ -63434,6 +63462,14 @@ 31 | , k_iscr,l_iscr,k_rq,l_rq,iag_old | ^~~~~~~ note: 'iag_old' was declared here +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)). Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... @@ -63442,8 +63478,8 @@ Compiling grid_signf.F... Compiling grid_quadvw.F... Compiling grid_quadvw1.F... -Compiling grid_bucket.F... Compiling grid_utils.F... +Compiling grid_bucket.F... Compiling grid_sympts.F... Compiling grid_qpts.F... grid_sympts.F:146:17: @@ -63455,6 +63491,8 @@ | 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 @@ -63465,8 +63503,6 @@ 36 | double precision ass,distnc,distnn,wsum | ^~~ note: 'ass' was declared here -Compiling grid_quadv0a.F... -Compiling grid_quadv0b.F... Compiling grid_quadvc.F... Compiling grid_file.F... Compiling grid_eaf.F... @@ -63681,34 +63717,11 @@ Compiling dftg_getcden.F... Compiling dftg_getxden.F... Compiling dftg_gridpart.F... -Compiling dftg_gridv0a.F... Compiling dftg_gridv0.F... +Compiling dftg_gridv0a.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_getxc.F:50:24: - - 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)) @@ -63727,6 +63740,45 @@ 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:218:72: + + 218 | tol_rho = tol_rho_scf + | ^ +Warning: 'tol_rho_scf' may be used uninitialized [-Wmaybe-uninitialized] +dftg_getxc.F:50:24: + + 50 | double precision tol_rho_scf ! store scf tol_rho before hack + | ^~~~~~~~~~~ +note: 'tol_rho_scf' was declared here +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_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)). dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -63759,33 +63811,17 @@ 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_grad2.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... +Compiling dftg_signf.F... dftg_grad2.F:35:45: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, @@ -63796,16 +63832,6 @@ 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) -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) dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -63821,6 +63847,16 @@ 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 @@ -63833,16 +63869,24 @@ 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_init.F... Compiling tddft_iguess.F... Compiling tddft_dump.F... Compiling tddft_davidson.F... -Compiling tddft_transfm.F... Compiling tddft_contract.F... +Compiling tddft_transfm.F... Compiling tddft_epsilon.F... Compiling tddft_subspace.F... Compiling tddft_diagon.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)). tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -63859,22 +63903,6 @@ 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_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)). tddft_iguess.F:172:64: 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) @@ -63883,6 +63911,8 @@ 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... +Compiling tddft_analysis.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -63955,18 +63985,25 @@ 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: +tddft_energy.F:163:54: - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 + 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 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_residual.F... -Compiling tddft_analysis.F... + 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_dftinit.F... Compiling tddft_finalize.F... +Compiling tddft_schmidt.F... tddft_analysis.F:253:46: 228 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -63999,7 +64036,6 @@ 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... @@ -64008,7 +64044,6 @@ Compiling tddft_checkpoint.F... Compiling tddft_restart.F... Compiling tddft_s2.F... -Compiling tddft_simpleso.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -64017,9 +64052,11 @@ 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_simpleso.F... Compiling tddft_lanczos.F... Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... +Compiling tddft_prod_v.F... tddft_analysis.F:1158:20: 1158 | if (lvelok) then @@ -64030,9 +64067,7 @@ 152 | logical lvelok ! check for division by zero in vel. gauge | ^~~~~~ note: 'lvelok' was declared here -Compiling tddft_prod_v.F... Compiling tddft_basis.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwdft/lr_tddft' tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -64049,6 +64084,15 @@ 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)). +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_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -64073,14 +64117,6 @@ 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)) - | 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)). 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' @@ -64095,13 +64131,13 @@ Compiling tddft_grad_init.F... Compiling tddft_gradient.F... Compiling tddft_grad_input.F... -Compiling tddft_grad_finalize.F... Compiling tddft_grad_print_info.F... +Compiling tddft_grad_finalize.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_root_e.F... Compiling tddft_grad_xy.F... Compiling tddft_grad_load_mo.F... tddft_gradient.F:154:55: @@ -64154,6 +64190,9 @@ 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... +Compiling tddft_grad_r.F... +Compiling tddft_grad_compute_r.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -64162,11 +64201,9 @@ 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_compute_t.F... -Compiling tddft_grad_r.F... -Compiling tddft_grad_compute_r.F... Compiling tddft_grad_trans_mo2ao.F... Compiling tddft_grad_trans_ao2mo.F... +Compiling tddft_grad_mat_to_vec.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -64175,8 +64212,11 @@ 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_mat_to_vec.F... Compiling tddft_grad_solve.F... +Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_epsilon.F... +Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_compute_p.F... tddft_grad_trans_mo2ao.F:196:72: 196 | ahi(1) = ir @@ -64192,15 +64232,11 @@ 199 | blo(1) = (ip-1)*nroot+ir | ^ Warning: 'iroot' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tddft_grad_epsilon.F... 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_product.F... -Compiling tddft_grad_solve_precond.F... -Compiling tddft_grad_compute_p.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -64215,10 +64251,7 @@ 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... -Compiling tddft_grad_print_result.F... -Compiling tddft_grad_print_array.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -64227,9 +64260,11 @@ 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_print_result.F... +Compiling tddft_grad_grad_2e.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)) @@ -64254,6 +64289,7 @@ 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... @@ -64262,18 +64298,18 @@ 149 | ld(2) = lenk | ^ Warning: 'lenk' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tddft_grad_store_gradient.F... 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... Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_dfxc.F... Compiling tddft_grad_quadv0b.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) @@ -64295,20 +64331,37 @@ 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_utils_so.F... Compiling dft_zora_rhos_so.F... Compiling gridNuclearPotential.F... -Compiling gridHartreePotential.F... Compiling gridQpqPotential.F... +Compiling gridHartreePotential.F... Compiling grid_moments.F... Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... -Compiling calc_zora_EFGZ4_SO.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_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)). +Compiling dft_zora_EPR-NMR_tools.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -64325,24 +64378,7 @@ 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.F... -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)). -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, '+') - | 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:213:72: 213 | scale_MO=scf_dbl @@ -64355,14 +64391,14 @@ note: 'scf_dbl' was declared here Compiling calc_zora_EPR.F... Compiling dft_zora_Hyperfine.F... -dft_zora_NMR.F:1086:37: +dft_zora_EPR.F:47:32: - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 ...... - 1086 | $ giaoatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-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_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -64379,14 +64415,6 @@ 564 | $ efgz4atoms,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:570:41: 570 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -64427,37 +64455,35 @@ 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: +Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... +dft_zora_NMR.F:1086:37: - 47 | & mt_log,1,do_prntNMRCS)) ! FA + 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 ...... - 426 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + 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: - - 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: +dft_zora_EPR.F:378:72: - 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: + 378 | factor=(-0.25d0)*coeffpol*ppt + | ^ +Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_EPR.F:339:32: - 458 | integer noc1 ! Total # of occupied MOs - | ^~~~ -note: 'noc1' declared here + 339 | double precision toac(2),coeffpol,toscale + | ^~~~~~~~ +note: 'coeffpol' was declared here zora_getv_sf.F:293:72: 293 | g_dens(1)=g_dens0(1) @@ -64481,34 +64507,29 @@ Compiling zora_getv_so.F... Compiling calc_EFG.F... Compiling calc_zora_sf.F... -dft_zora_Hyperfine.F:1515:38: +dft_zora_rhos.F:487:15: - 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: + 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: - 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... -dft_zora_EPR.F:378:72: + 453 | integer ispin,ipol,iorb,porb,nbf + | ^~~~ +note: 'ipol' declared here +dft_zora_rhos.F:487:15: - 378 | factor=(-0.25d0)*coeffpol*ppt - | ^ -Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_EPR.F:339:32: + 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: - 339 | double precision toac(2),coeffpol,toscale - | ^~~~~~~~ -note: 'coeffpol' was declared here + 458 | integer noc1 ! Total # of occupied MOs + | ^~~~ +note: 'noc1' declared here +Compiling calc_zora_so.F... Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -64529,18 +64550,23 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^~~~~~~~~~ note: 'g_dens0[1]' was declared here -Compiling get_ints_zora.F... Compiling zora_recalc.F... -dft_zora_Hyperfine.F:814:72: +dft_zora_Hyperfine.F:1515:38: - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:25: + 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: - 782 | integer l_zetanuc,k_zetanuc - | ^~~~~~~~~ -note: 'k_zetanuc' declared here + 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)). dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -64557,6 +64583,16 @@ 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)). +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 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 @@ -64602,8 +64638,8 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling convert_d2z.F... -Compiling pack_buffer2ga.F... Compiling convert_z2d.F... +Compiling pack_buffer2ga.F... Compiling pack_ga2buffer.F... Compiling matutils.F... Compiling dmat_io.F... @@ -64613,11 +64649,6 @@ 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) pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -64626,11 +64657,26 @@ 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) 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) zmat_max_abs_elem.F:47:72: 47 | $ call errquit (pname//"n1 must equal n2") @@ -64644,16 +64690,6 @@ 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)). -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 elem_compare.F... Compiling calc_array_partitioning.F... zmat_inv.F:240:72: @@ -64747,9 +64783,9 @@ Compiling rt_tddft_header.F... Compiling rt_tddft_output.F... Compiling rt_tddft_calc.F... -Compiling rt_tddft_moocc.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... @@ -64822,11 +64858,6 @@ 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)). -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) rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -64835,6 +64866,11 @@ 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_spatial_potential.F... Compiling rt_tddft_complex_evals.F... rt_tddft_complex_evals.F:246:29: @@ -64887,22 +64923,6 @@ 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_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_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) @@ -64911,6 +64931,14 @@ 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_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_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -64919,6 +64947,14 @@ 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_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:235:58: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -64935,6 +64971,16 @@ 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_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 rt_tddft_input.F:136:22: 65 | $ mt_int,1,nfields)) @@ -64958,16 +65004,6 @@ 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 @@ -64977,14 +65013,14 @@ 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_dip_quad_ints.F... Compiling rt_tddft_init_fock2e.F... -Compiling rt_tddft_init_coulcdfit.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_check_params.F... Compiling rt_tddft_init_common.F... Compiling rt_tddft_clean.F... Compiling task_rt_tddft.F... @@ -65058,8 +65094,8 @@ Compiling zfock_cs_core_scalarzora.F... Compiling zfock_cs_coulcdfit.F... Compiling zfock_cs_coul_exchre.F... -Compiling zfock_cs_dftxc.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... @@ -65093,15 +65129,15 @@ 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.F... Compiling zfock_os_core_scalarzora.F... Compiling zfock_os_coul.F... -Compiling zfock_os_build.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_init.F... Compiling rt_tddft_os_prop.F... Compiling rt_tddft_os_tdfock.F... Compiling rt_tddft_os_checkpoint.F... @@ -65139,9 +65175,9 @@ 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_read.F... 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)) @@ -65186,11 +65222,6 @@ 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) @@ -65233,6 +65264,11 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling x2c_utils.F... Compiling x2c_scf.F... +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) 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 @@ -65250,10 +65286,10 @@ 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 mk_1d_shdist.F... Compiling xform_3cints.F... Compiling occ_ranges.F... Compiling rimp2_xf.F... @@ -65270,12 +65306,22 @@ 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)). +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 dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... 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) ) @@ -65284,16 +65330,6 @@ 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)). -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 prog_report.F... -Compiling xf3ci_mem12.F... Compiling iamax.f... Compiling rimp2_e_mem.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/rimp2' @@ -65307,8 +65343,8 @@ 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_s12b.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' @@ -65323,8 +65359,8 @@ 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_cneed.f... Compiling stpr_clnstp.F... +Compiling stpr_cneed.f... Compiling stpr_cross.f... Compiling stpr_driver.F... Compiling stpr_fndmde.F... @@ -65351,10 +65387,6 @@ 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... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -65371,8 +65403,12 @@ 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_pmat.f... +Compiling stpr_prntpd.f... +Compiling stpr_projec.f... Compiling stpr_readsq.F... Compiling stpr_save.F... +Compiling stpr_putbck.f... Compiling stpr_setmass.f... Compiling stpr_stepcor.F... Compiling stpr_stepper.f... @@ -65382,12 +65418,12 @@ 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_datestp.f... Compiling stpr_gen_aux.F... -Compiling stpr_filenames.F... Compiling stepper_inp.F... +Compiling stpr_filenames.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/stepper' stpr_walk.F:176:14: @@ -65463,14 +65499,51 @@ Making libraries in driver make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' Compiling opt_drv.F... -Compiling oniom.F... Compiling lbfgs.F... -Compiling lbfgs-b.F... +Compiling oniom.F... Compiling lbfgs-b_driver.F... -Compiling lbfgs_driver.F... +Compiling lbfgs-b.F... Compiling lbfgs_utils.F... +Compiling lbfgs_driver.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/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-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_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.F:4127:50: 4125 | do 30 j = 2, n @@ -65548,43 +65621,6 @@ 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_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)). -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(*)). -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: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) oniom.F:186:11: 88 | $ usesymmol)) usesymmol=.false. @@ -65606,21 +65642,6 @@ 3121 | integer pointr,m2,col2,ibd,jy,js,i,j,k | ^~~ Warning: 'ibd' may be used uninitialized [-Wmaybe-uninitialized] -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] opt_drv.F:2504:57: 2504 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) @@ -65661,6 +65682,22 @@ 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) + | ^ +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] +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)) @@ -65691,7 +65728,6 @@ 4238 | integer lowx,highx,lowy,highy,lowz,highz | ^~~~ note: 'lowz' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/driver' opt_drv.F:2830:72: 2830 | work(i3+1,k) = xx @@ -65735,8 +65771,8 @@ 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_driver.F... Compiling deloc_utils.F... deloc_driver.F:140:57: @@ -65759,6 +65795,15 @@ 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' +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:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -65806,6 +65851,7 @@ 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)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/mepgs' mepgs_drv.F:2299:72: 2299 | work(i3+1,k) = mass*xx @@ -65846,7 +65892,6 @@ 3087 | double precision check,dfn,dx,fn,itlamb,lambda,lower,upper | ^~~~~ note: 'lower' was declared here -Compiling mepgs_input.F... mepgs_drv.F:2916:10: 2916 | if (abs(gc(lowest)).lt.1.d-10) then @@ -65857,15 +65902,6 @@ 2804 | integer iact, lowest | ^~~~~~ note: 'lowest' was declared here -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-mpich/src/optim/mepgs' mepgs_drv.F:54:72: 54 | energy = energyts @@ -65885,8 +65921,8 @@ 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... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) @@ -65949,6 +65985,7 @@ 1784 | 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/tropt' tropt_drv.F:3142:72: 3142 | lower = max(tmp1,tmp2) @@ -65969,7 +66006,6 @@ 3036 | double precision tmp1,tmp2 | ^~~~ note: 'tmp2' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/optim/tropt' tropt_drv.F:2697:14: 2697 | if (eigval(hfollow).gt.-eigval(bmin)) lambda = eigval(lowest) @@ -66000,10 +66036,10 @@ 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 neb_input.F... Compiling bead_list.F... +Compiling neb_utils.F... neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -66028,14 +66064,6 @@ 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) @@ -66052,6 +66080,14 @@ 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-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 @@ -66157,14 +66193,6 @@ 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_solve2.F:166:11: 159 | $ lshift)) lshift=0.0 @@ -66181,6 +66209,14 @@ 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_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.)) @@ -66216,8 +66252,8 @@ 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_interm2.F... Compiling ccden_driver.F... +Compiling ccden_interm2.F... Compiling ccden_1pdm.F... Compiling ccsd_driver.F... Compiling ccsd_sortmo.F... @@ -66228,10 +66264,6 @@ Compiling ccden_interm4.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... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -66248,7 +66280,10 @@ 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_idx1.F... +Compiling ccsd_itm_omp.F... +Compiling ccsd_t2pm.F... +Compiling ccsd_pampt2.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)) @@ -66257,6 +66292,7 @@ 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... Compiling ccsd_idx34.F... ccsd_t2pm.F:436:38: @@ -66290,6 +66326,8 @@ Compiling moints_trp.F... Compiling ccsd.F... Compiling ccsd_aux.F... +Compiling ccsd_get_param.F... +Compiling ccsd_iterdrv2.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -66425,7 +66463,7 @@ 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_mktask.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -66434,8 +66472,8 @@ 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... +Compiling ccsd_mkt2.F... +Compiling ccsd_pdiis.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -66452,11 +66490,10 @@ 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') @@ -66465,7 +66502,6 @@ 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 cputime.F... Compiling rddcom.F... Compiling ccsd_input.F... ccsd_input.F:71:57: @@ -66556,24 +66592,24 @@ 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_bend.F... Compiling vib_cebdab.F... Compiling vib_chkhess.F... -Compiling vib_clean.F... Compiling vib_cross.F... +Compiling vib_dtrngl.F... Compiling vib_dsquar.F... +Compiling vib_clean.F... Compiling vib_eckart.F... -Compiling vib_dtrngl.F... Compiling vib_gtors.F... Compiling vib_hmass.F... -Compiling vib_libe.F... Compiling vib_nmass.F... +Compiling vib_libe.F... Compiling vib_prdata.F... Compiling vib_prntpd.F... Compiling vib_rdinp.F... -Compiling vib_setup.F... Compiling vib_tors.F... +Compiling vib_setup.F... Compiling vib_transp.F... Compiling vib_vib.F... Compiling vib_wmatrix.F... @@ -66590,8 +66626,6 @@ Compiling vib_intense.F... Compiling vib_istep.F... Compiling vib_thermo.F... -Compiling vib_phonon.F... -Compiling vib_zone_input.F... vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -66600,16 +66634,10 @@ 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_phonon.F... +Compiling vib_zone_input.F... Compiling vib_input.F... 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.)) @@ -66618,6 +66646,14 @@ 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_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -66698,24 +66734,14 @@ Compiling mcscf_b.F... Compiling mcscf_aux.F... Compiling mcscf_ci.F... -Compiling mcscf_etr.F... Compiling mcscf_fcore.F... +Compiling mcscf_etr.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... Compiling mcscf_ohv.F... -Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... +Compiling mcscf_ohv1e.F... Compiling mcscf_ohvao.F... -Compiling mcscf_ohvmo.F... -Compiling mcscf_orb.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.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -66732,8 +66758,14 @@ 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... -Compiling mcscf_debug.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 ) @@ -66750,7 +66782,13 @@ 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_ohvmo.F... +Compiling mcscf_orb.F... +Compiling mcscf_prcnd.F... +Compiling mcscf_debug.F... 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)) @@ -66759,8 +66797,14 @@ 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)). -Making all in detci -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' +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 @@ -66841,14 +66885,6 @@ 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) -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) Compiling detci_aux.F... Compiling detci_intf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mcscf/detci' @@ -66893,23 +66929,19 @@ 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_admin.F... -Compiling pre_align.F... +Compiling prepar.F... Compiling pre_ang.F... Compiling pre_atmscn.F... -Compiling pre_atnam.F... +Compiling pre_align.F... Compiling pre_atnum.F... +Compiling pre_atnam.F... Compiling pre_atom_index.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... pre_admin.F:178:72: 178 | return @@ -66920,9 +66952,14 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here +Compiling pre_boxsiz.F... +Compiling pre_center.F... +Compiling pre_charge.F... +Compiling pre_check.F... Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... +Compiling pre_dihimp.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -66931,7 +66968,6 @@ 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_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... Compiling pre_disres.F... @@ -66940,14 +66976,11 @@ Compiling pre_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... -Compiling pre_frgsiz.F... -Compiling pre_frgrd.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] -Compiling pre_gensgm.F... pre_collaps.F:45:20: 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) @@ -66973,21 +67006,44 @@ 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_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... 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... Compiling pre_mkfrg.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 pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -67040,28 +67096,6 @@ 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... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -67072,6 +67106,8 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^~~~~ note: 'jcomb' was declared here +Compiling pre_mkrst.F... +Compiling pre_mkseq.F... Compiling pre_mksgm.F... Compiling pre_mktop.F... Compiling pre_modify.F... @@ -67102,7 +67138,6 @@ Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... Compiling pre_rtdbsq.F... -Compiling pre_select.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -67143,6 +67178,7 @@ 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)) @@ -67196,10 +67232,13 @@ Compiling esp_fastesp.F... Compiling esp_getden.F... Compiling esp_fit.F... -Compiling esp_getx.F... Compiling esp_getg.F... +Compiling esp_getx.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... +Compiling esp_input.F... +Compiling esp_malloc.F... +Compiling esp_matinv.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -67208,12 +67247,7 @@ 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... -Compiling esp_matinv.F... Compiling esp_out.F... -Compiling esp_plt.F... -Compiling esp_rms.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -67238,6 +67272,8 @@ 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_rtdbin.F... Compiling esp_wrtinp.F... Compiling esp_jacobi.F... @@ -67304,8 +67340,8 @@ 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) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/hessian/analytic' 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' @@ -67359,6 +67395,7 @@ 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... hess_check.F:53:57: 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) @@ -67367,14 +67404,12 @@ 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)). -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) @@ -67383,6 +67418,7 @@ 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 hess_sxsy.F... Compiling sx_dra.F... sx_dra.F:105:51: @@ -67393,6 +67429,10 @@ | 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... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -67401,10 +67441,6 @@ 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_restart.F... -Compiling hess_hssout.F... -Compiling hess_print.F... -Compiling hess_tidy.F... Compiling uhf_fock_setup.F... hess_tidy.F:77:59: @@ -67420,8 +67456,8 @@ Compiling hess_utils.F... Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... -Compiling xc_nucder_gen.F... Compiling xc_init_index.F... +Compiling xc_nucder_gen.F... Compiling dft_3dacc.F... xc_nucder_gen.F:26:43: @@ -67463,9 +67499,9 @@ Compiling iprtri.F... Compiling prtri.F... Compiling selci_icopy.f... +Compiling selci_yacobi.f... Compiling tred1.f... Compiling tqlrat.f... -Compiling selci_yacobi.f... Compiling loadw.F... Compiling rdhint.F... Compiling rdhcon.f... @@ -67481,6 +67517,7 @@ 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 @@ -67501,7 +67538,6 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'b' was declared here -Compiling wthcon.f... Compiling wtconf.f... Compiling vadd.f... Compiling idmin.f... @@ -67509,6 +67545,12 @@ Compiling rd1.F... 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... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -67567,12 +67609,6 @@ 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 axbt.f... -Compiling gettim.f... -Compiling cputm.c... -Compiling minit.F... -Compiling mxmb.f... -Compiling selci_check.f... Compiling davids.F... cputm.c: In function 'cputm_': cputm.c:20:6: warning: old-style function definition [-Wold-style-definition] @@ -67585,6 +67621,7 @@ Compiling rdhead.F... Compiling load.F... Compiling loada.F... +Compiling mkinta.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -67603,8 +67640,6 @@ 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling mkinta.F... -Compiling pconls.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -67649,12 +67684,13 @@ | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) Compiling makeh.F... +Compiling pconls.F... Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... -Compiling makef.F... Compiling makehd.F... Compiling loadg.F... +Compiling makef.F... Compiling getij.F... Compiling makehs.F... Compiling eirerj.F... @@ -67667,22 +67703,15 @@ Compiling mknsneed.F... Compiling eijkl.F... Compiling putinb.F... -Compiling ointer.F... Compiling inicij.F... +Compiling ointer.F... Compiling oeq.f... -Compiling selci_select.F... Compiling selci.F... Compiling ptidy.F... +Compiling selci_select.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)). +Compiling slect.F... ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -67715,15 +67744,14 @@ 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... -selci_select.F:122:25: +selci_select.F:45:24: 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) + | 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.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -67732,6 +67760,14 @@ 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_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:186:64: 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) @@ -67764,6 +67800,7 @@ Compiling stool.F... Compiling restk.F... Compiling restin.F... +Compiling orbanal.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -67796,7 +67833,6 @@ 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' @@ -67813,15 +67849,15 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/dplot' Compiling dplot.F... Compiling get_grid.F... -Compiling errmem.F... Compiling create_contour.F... +Compiling dmat.F... +Compiling errmem.F... Compiling get_dens.F... Compiling dplot_input.F... -Compiling dmat.F... Compiling get_charges.F... Compiling dplot_defgrid.F... -Compiling dplot_dos.F... Compiling dplot_dump.F... +Compiling dplot_dos.F... Compiling ao_rdm_read.F... dplot_input.F:294:58: @@ -67831,7 +67867,6 @@ 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 @@ -67840,7 +67875,18 @@ 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_transden.F... Compiling get_diffden.F... +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) @@ -67888,16 +67934,6 @@ 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) -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 dplot_dos.F:86:11: 84 | & 1,nstep)) nstep=1000 @@ -67977,15 +68013,15 @@ Compiling mp2_grad.F... Compiling mp2_energy.F... Compiling mp2_grad_doit.F... +Compiling mp2_make_tot_wdens.F... +Compiling mp2_make_dip_mom.F... Compiling mp2_make_cphf_rhs.F... Compiling mp2_make_tot_dens.F... -Compiling mp2_make_dip_mom.F... -Compiling mp2_make_tot_wdens.F... -Compiling mp2_pstat.F... Compiling mp2_input.F... -Compiling mp2_make_piy.F... +Compiling mp2_pstat.F... Compiling mp2_make_nos.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/mp2_grad' +Compiling mp2_make_piy.F... mp2_input.F:126:56: 48 | if (.not. rtdb_put(rtdb, 'mp2:aotol2e', mt_dbl, 1, aotol2e)) @@ -68042,6 +68078,14 @@ Compiling mp2_lai_fock_uhf.F... Compiling mp2_memory.F... Compiling mp2_make_tuhf.F... +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_pijab_uhf.F:109:55: 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -68058,14 +68102,6 @@ 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, '+') @@ -68099,8 +68135,8 @@ Compiling qhop_dsite.F... Compiling qhop_prob.F... Compiling qhop_init.F... -Compiling qhop_final.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) @@ -68148,11 +68184,35 @@ Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... Compiling hnd_spind.F... -Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... -Compiling prop_input.F... -Compiling hnd_mtpole.F... Compiling hnd_mtpcon.F... +Compiling hnd_elfcon.F... +Compiling hnd_mtpole.F... +Compiling prop_input.F... +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_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_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -68176,22 +68236,6 @@ 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_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) prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -68200,14 +68244,6 @@ 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_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:419:26: 419 | if (inp_f(iso)) then @@ -68217,15 +68253,6 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling prop.F... -Compiling prp.F... -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)). prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -68234,18 +68261,6 @@ 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 - | ^ -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 hnd_mulken.F... -Compiling wnbofile.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -68286,6 +68301,27 @@ 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) +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 prp.F... +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... Compiling wefgfile.F... Compiling whypfile.F... Compiling wgshiftfile.F... @@ -68294,6 +68330,8 @@ Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... +Compiling giaofock.F... +Compiling hnd_giaox.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -68310,8 +68348,17 @@ 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 giaofock.F... -Compiling hnd_giaox.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 +Compiling hnd_hyperfine_zora.F... whypfile.F:302:72: 302 | open (lfn, file=fname_hyp, status='unknown') @@ -68332,16 +68379,6 @@ 73 | integer lfn | ^~~ note: 'lfn' was declared here -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_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -68358,10 +68395,21 @@ 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... +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_gshift_zora.F... Compiling hnd_giaox_zora.F... Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... +Compiling hnd_diag.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -68372,6 +68420,9 @@ 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... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -68392,11 +68443,27 @@ 45 | integer nblocks | ^~~~~~~ note: 'nblocks' was declared here -Compiling giao_aotomo.F... -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... -Compiling hnd_sdfc.F... -Compiling hnd_psoten.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 +Compiling hnd_dsoten.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -68405,17 +68472,6 @@ 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)). -Compiling hnd_dsoten.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 hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -68440,54 +68496,41 @@ 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) -giaofock.F:151:72: +giaofock.F:503:72: - 151 | cam_beta1 =factor_cam*cam_beta + 503 | cam_beta1 =factor_cam*cam_beta | ^ Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:24: +giaofock.F:388:35: - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^~~~~~~~~~ + 388 | & cam_alpha1,cam_beta1,factor_cam + | ^~~~~~~~~~ note: 'factor_cam' was declared here -giaofock.F:127:72: +giaofock.F:478:72: - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 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:23:20: +giaofock.F:366:20: - 23 | integer npol,ntot + 366 | integer npol,ntot | ^~~~ note: 'ntot' was declared here Compiling prop_atom.F... -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_driver.F... Compiling aoresponse_driver_new.F... Compiling int_mpole_1ega.F... +Compiling aoresponse.F... +Compiling aoresponse_beta.F... +Compiling aor_write_roadata.F... +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)). aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -68496,26 +68539,6 @@ 215 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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 aoresponse_driver.F:942:26: 704 | if (.not.ga_destroy(g_temp)) call @@ -68524,17 +68547,6 @@ 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) -Compiling aoresponse.F... -Compiling aoresponse_beta.F... -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)). -Compiling aor_write_roadata.F... aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -68543,7 +68555,6 @@ 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... aoresponse_beta.F:568:58: 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -68552,7 +68563,32 @@ 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 aoresponse_beta2.F... Compiling fiao_f1_movecs.F... +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 aor_r1_tensor.F... aoresponse_beta2.F:452:58: @@ -68620,6 +68656,37 @@ 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_anl.F... +Compiling giao_b1_movecs.F... +Compiling fiao_b1_movecs.F... +Compiling get_vecB1.F... +Compiling get_vecF1.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)). +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)). hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -68650,49 +68717,12 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^~~~~~~~ note: 'conv2mhz' was declared here -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_anl.F... -Compiling giao_b1_movecs.F... -Compiling fiao_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)). -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... Compiling get_alfaorbeta_reim.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 CalcPerturbedTDPmat1.F... +Compiling CalcPerturbedTDPmat1_opt.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -68701,8 +68731,14 @@ 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.F... -Compiling CalcPerturbedTDPmat1_opt.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 localization_driver.F... Compiling ibo_localization.F... Compiling pm_localization.F... @@ -68716,6 +68752,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -68736,9 +68773,6 @@ 367 | & caseAO,ind1,ind2 | ^~~~ note: 'ind2' was declared here -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... -Compiling raman_input.F... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -68759,6 +68793,8 @@ 206 | & caseAO,ind1,ind2 | ^~~~ note: 'ind2' was declared here +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)) @@ -68769,16 +68805,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling raman.F... Compiling waimfile.F... -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 hnd_eldmap_grid.F... -Compiling prop_moldenfile.F... hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -68787,6 +68814,24 @@ 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)). +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)). +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... task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -68803,31 +68848,6 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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 prop_grid.F... -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)). Compiling prop_polfromsos.F... hnd_gshift_zora.F:5074:24: @@ -68849,6 +68869,22 @@ 5075 | & val_ov_1e,val_ov_eSji | ^~~~~~~~~ Warning: 'val_ov_1e' may be used uninitialized [-Wmaybe-uninitialized] +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)). prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -68897,10 +68933,9 @@ Compiling cosmo_lebedev.F... Compiling cosmo_fibonacci.F... Compiling hnd_cosmo_lib.F... -Compiling hnd_coschg.F... Compiling cosmo_input.F... Compiling cosmo_initialize.F... -Compiling cosmo_tidy.F... +Compiling hnd_coschg.F... mnsol_interface.F:62:58: 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) @@ -68909,9 +68944,8 @@ 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... mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) @@ -68972,6 +69006,10 @@ 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) +Compiling cosmo_charges.F... +Compiling gepol_lib.F... +Compiling grad_hnd_cos.F... +Compiling cosmo_thomson.F... cosmo_input.F:188:51: 184 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -68980,24 +69018,6 @@ 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)) - | 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)). hnd_coschg.F:640:43: 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -69070,14 +69090,6 @@ 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)). -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)). cosmo_initialize.F:257:52: 254 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) @@ -69094,6 +69106,14 @@ 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_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)). cosmo_initialize.F:480:54: 254 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) @@ -69102,6 +69122,22 @@ 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) +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)). +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)))) @@ -69534,8 +69570,8 @@ Compiling D1dB.F... Compiling Dne.F... Compiling Dnex.F... -Compiling skew.F... Compiling Dne_omp.F... +Compiling skew.F... Compiling D1dB-mpi.F... Compiling D1dBs-mpi.F... Dne_omp.F:595:19: @@ -69554,14 +69590,6 @@ 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, @@ -69602,6 +69630,14 @@ 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) +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) Dne.F:3254:22: 1028 | > Ain(shift), 2*npack1, @@ -69809,19 +69845,15 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/D3dB' Compiling D3dB-new.F... Compiling D3dBs-new.F... -Compiling generate_map_indexes.F... -Compiling hilbert.c... Compiling hcurve.c... +Compiling generate_map_indexes.F... Compiling olist.c... +Compiling hilbert.c... Compiling trans.F... Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... -Compiling D3dBs-mpi.F... Compiling D3dB-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) - | ^~~~~~~~~~~ +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) @@ -69842,6 +69874,10 @@ 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) @@ -69865,6 +69901,92 @@ hilbert.c:157:9: warning: old-style function definition [-Wold-style-definition] 157 | int hilbert_dir(i,j,level,high,start) | ^~~~~~~~~~~ +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)). hilbert.c:280:11: warning: 'direction' may be used uninitialized [-Wmaybe-uninitialized] 280 | return direction; | ^~~~~~~~~ @@ -69957,92 +70079,6 @@ 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)). -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)). D3dBs_pfft.F:972:24: 972 | call srfftf(nx,A(1,i),tmpx) @@ -70606,8 +70642,8 @@ 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... +Compiling K1dB.F... K1dB-mpi.F:73:27: 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -70643,8 +70679,8 @@ 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-mpi.F... Compiling C1dB.F... +Compiling C1dB-mpi.F... C1dB-mpi.F:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -71056,14 +71092,14 @@ 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 daxpy_omp.F... +Compiling dgamm_omp.F... Compiling saxpy_omp.F... +Compiling daxpy_omp.F... Compiling dscal_omp.F... -Compiling dgamm_omp.F... +Compiling zscal_omp.F... Compiling ffm_multiply_omp_group.F... -Compiling zgemm_omp.F... Compiling sgemm_omp.F... -Compiling zscal_omp.F... +Compiling zgemm_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' @@ -71083,115 +71119,6 @@ Compiling cpsi_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) -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) -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) -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) -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) psi_get_ne.F:53:22: 52 | call iread(4,version,1) @@ -71319,6 +71246,115 @@ 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: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) +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) +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) +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) control.F:5103:26: 5103 | > dbl_mb(kvs(1))) @@ -71469,10 +71505,10 @@ Compiling lattice.f... Compiling mask_init.F... Compiling pack.F... -Compiling cloak.F... Compiling cram.F... -Compiling balance.F... +Compiling cloak.F... Compiling c_balance.F... +Compiling balance.F... Compiling G_init.F... Compiling c_G_init.F... Compiling strfac.F... @@ -71541,14 +71577,6 @@ 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) @@ -71580,6 +71608,14 @@ 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) +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)). cram.F:223:26: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) @@ -71667,13 +71703,12 @@ Making all in ion make[5]: 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' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion' Compiling center.f... Compiling ion_FixIon.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/ion/shake' -Compiling incell2.f... Compiling incell1.f... +Compiling incell2.f... Compiling incell3.f... Compiling unfold.f... Compiling xyz.F... @@ -71681,6 +71716,7 @@ 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: @@ -71865,15 +71901,15 @@ 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_chain.F... Compiling shake_chain3.F... -Compiling shake_bonddiff.F... Compiling shake_analysis.F... +Compiling shake_bonddiff.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-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: @@ -71901,14 +71937,83 @@ Compiling pspsolve.c... Compiling hgh_parse.c... Compiling cpi_parse.c... -Compiling teter_parse.c... Compiling carter_parse.c... +Compiling teter_parse.c... Compiling qmmm_parse.c... Compiling get_word.c... Compiling name.c... Compiling loggrid.c... Compiling pred_cor.c... Compiling spline.c... +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; + | ^~~~~~~~~~~ +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) + | ^~~~~~~ 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) @@ -71938,17 +72043,9 @@ 283 | double Derivative7_2(i,f) | ^~~~~~~~~~~~~ pred_cor.c: In function 'Derivative7_3': -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) - | ^~~~~~~~ pred_cor.c:315:9: warning: old-style function definition [-Wold-style-definition] 315 | double Derivative7_3(i,f) | ^~~~~~~~~~~~~ -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) - | ^~~~~~~ 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) @@ -72014,105 +72111,33 @@ hgh_parse.c:25:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 25 | int lmax_out,locp_out; | ^~~~~~~~ -carter_parse.c: In function 'carter_parse_': -teter_parse.c: In function 'teter_parse_': +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; + | ^~~~~~~ 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; | ^~~~ -In file included from pspsolve.c:16: -rpspsolve.c: In function 'rpspsolve_': -carter_parse.c:62:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 62 | int argc; - | ^~~~ -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: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, - | ^~~~~~ cpi_parse.c: In function 'cpi_Spline': -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; - | ^~ cpi_parse.c:400:6: warning: old-style function definition [-Wold-style-definition] 400 | void cpi_Spline(x,y,n,yp1,ypn,y2,u) | ^~~~~~~~~~ -carter_parse.c:39:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] - 39 | double over_fourpi; - | ^~~~~~~~~~~ -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) - | ^~~~~~~~~~ -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; - | ^~~~~~~ get_word.c: In function 'get_line': get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] 33 | if (c=='\n') | ^ -rpspsolve.c:49:9: warning: unused variable 'soutfile' [-Wunused-variable] - 49 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ get_word.c:28:11: note: 'c' was declared here 28 | int c,i; | ^ +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; | ^ @@ -72122,6 +72147,10 @@ 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_Splint': +cpi_parse.c:460:9: warning: old-style function definition [-Wold-style-definition] + 460 | double cpi_Splint(xa,ya,y2a,n,nx,x) + | ^~~~~~~~~~ loggrid.c: In function 'init_LogGrid': loggrid.c:65:7: warning: old-style function definition [-Wold-style-definition] 65 | void init_LogGrid(Z) @@ -72158,6 +72187,14 @@ loggrid.c:408:9: warning: old-style function definition [-Wold-style-definition] 408 | void Derivative_LogGrid(f,df) | ^~~~~~~~~~~~~~~~~~ +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; + | ^~ +Compiling grids.c... spline.c: In function 'Spline': spline.c:73:6: warning: old-style function definition [-Wold-style-definition] 73 | void Spline(x,y,n,yp1,ypn,y2) @@ -72174,7 +72211,6 @@ spline.c:232:9: warning: old-style function definition [-Wold-style-definition] 232 | void Log_to_Linear_zero(ulog,rl,ulin) | ^~~~~~~~~~~~~~~~~~ -Compiling grids.c... grids.c: In function 'init_Grids': grids.c:40:9: warning: old-style function definition [-Wold-style-definition] 40 | void init_Grids(Np) @@ -72195,34 +72231,12 @@ Compiling atom.c... Compiling schrodin.c... Compiling pauli.c... -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 dirac.c... +Compiling zora.c... atom.c: In function 'Thomas_Fermi': atom.c:278:1: warning: old-style function definition [-Wold-style-definition] 278 | Thomas_Fermi (Z, Vtmp) | ^~~~~~~~~~~~ -Compiling dirac.c... atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; @@ -72239,7 +72253,30 @@ atom.c:723:1: warning: old-style function definition [-Wold-style-definition] 723 | set_Solver_Atom (solver) | ^~~~~~~~~~~~~~~ -Compiling zora.c... +schrodin.c: In function 'R_Schrodinger': +pauli.c: In function 'R_Pauli': +schrodin.c:31:6: warning: old-style function definition [-Wold-style-definition] + 31 | void R_Schrodinger(n,l,v,mch,Eig,u,uprime) + | ^~~~~~~~~~~~~ +pauli.c:31:6: warning: old-style function definition [-Wold-style-definition] + 31 | void R_Pauli(n,l,Z,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) + | ^~~~~~~~~~~~~~~~~~~~~ +zora.c: In function 'R_ZORA': +schrodin.c: In function 'R_Schrodinger_Fixed_Logderiv': +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) + | ^~~~~~~~~~~~~~~ +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:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 365 | node, + | ^~~~ 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); @@ -72251,6 +72288,13 @@ dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, | ^~ +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 *); + | ^~~~~~~~ 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); @@ -72258,6 +72302,9 @@ 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, + | ^~ 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; | ^~ @@ -72268,6 +72315,16 @@ loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' 36 | extern void Derivative_LogGrid(double *, double *); | ^~~~~~~~ +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; + | ^~ dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, | ^~~~~ @@ -72280,27 +72337,6 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -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... dft.c: In function 'R_Screening_Cut': dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] @@ -72313,6 +72349,13 @@ 33 | double R_Hartree(n,charge,Vh) | ^~~~~~~~~ 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) + | ^~~~~~~~~~~~~~~~ dft.c:150:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 150 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -72325,13 +72368,6 @@ dft.c:141:21: note: 'v0' was declared here 141 | double r0,r1=0.0,v0,v1=0.0,m,b; | ^~ -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... perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:36:7: warning: old-style function definition [-Wold-style-definition] @@ -72344,8 +72380,20 @@ 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) + | ^~~~~~~~~~~~~~~ +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; + | ^~~~~~~~~ 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) @@ -72359,27 +72407,10 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ -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; - | ^~~~~~~~~ +Compiling pbe_exchange.c... Compiling pbe_correlation.c... -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 revpbe_exchange.c... +Compiling revpbe_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) @@ -72397,7 +72428,6 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -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) @@ -72405,13 +72435,11 @@ revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ -Compiling revpbe_correlation.c... -Compiling becke_exchange.c... -Compiling lyp_correlation.c... 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) | ^~~~~~~~~~~~~~~~~~~~ +Compiling becke_exchange.c... revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 52 | double sevensixth; | ^~~~~~~~~~ @@ -72425,7 +72453,6 @@ becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; | ^~~~ -lyp_correlation.c: In function 'R_LYP_Correlation': becke_exchange.c:59:13: warning: variable 'G2' set but not used [-Wunused-but-set-variable] 59 | double *G2; | ^~ @@ -72456,6 +72483,8 @@ 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) | ^~~~~~~~~~~~~~~~~ @@ -72466,8 +72495,6 @@ 27 | double smallnumber; | ^~~~~~~~~~~ Compiling hamann.c... -Compiling troullier.c... -Compiling xpansion.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, @@ -72476,10 +72503,16 @@ 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, | ^~~~~~~~~~~~ -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 troullier.c... +Compiling xpansion.c... +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 gaussj.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, @@ -72491,9 +72524,7 @@ 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... -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, @@ -72505,7 +72536,7 @@ vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; | ^~~~~ -Compiling psp1d.c... +Compiling xpansion2.c... 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; @@ -72522,6 +72553,7 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ +Compiling psp1d.c... gaussj.c: In function 'gaussj': gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] 62 | if (irow != icol) @@ -72543,25 +72575,45 @@ psp1d.c:681:6: warning: old-style function definition [-Wold-style-definition] 681 | void set_Solver_Psp(solver) | ^~~~~~~~~~~~~~ +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 generate_rho_semicore.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) + | ^~~~~~~~~~~~~~~~~~~~~ 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... -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) - | ^~~~~~~~~~~~~~~~~~~~~ +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; + | ^~~~~~ 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... +Making all in paw_atom +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/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; @@ -72576,13 +72628,6 @@ rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] 73 | int p, p1, p2; | ^~ -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; - | ^~~~~~ rpsp.c: In function 'set_Solver_RelPsp': rpsp.c:407:1: warning: old-style function definition [-Wold-style-definition] 407 | set_Solver_RelPsp (solver) @@ -72594,15 +72639,6 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ -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; - | ^~~~~~ -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); @@ -72613,16 +72649,15 @@ 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_schrodin.c... -Compiling paw_scattering.c... Compiling paw_basis.c... +Compiling paw_scattering.c... +Compiling paw_schrodin.c... Compiling paw_pauli.c... Compiling paw_orbitals.c... Compiling paw_kinetic_energy.c... +Compiling paw_dirac_exchange.c... Compiling paw_potential.c... Compiling paw_vosko.c... -Compiling paw_dirac_exchange.c... -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); @@ -72781,33 +72816,18 @@ paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 316 | double *rgrid; | ^~~~~ -paw_pauli.c: In function 'paw_R_Pauli': -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': 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_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_basis.c: In function 'paw_generate_projectors_vanderbilt': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; | ^~~~~~~ -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_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_blochl': paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; @@ -72815,17 +72835,33 @@ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': 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_potential.c: In function 'paw_print_paw_potential_to_file': +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_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:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ 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_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; + | ^~~~~ Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... @@ -72837,8 +72873,8 @@ Compiling paw_get_inverse.c... Compiling paw_my_constants.c... Compiling paw_utilities.c... -Compiling paw_output.c... Compiling paw_sdir.c... +Compiling paw_output.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] @@ -72913,22 +72949,28 @@ 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_list.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' +make[7]: 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_spline.F... Compiling nwpw_interp.F... Compiling kerker_G.F... -Compiling cpmd_properties.F... Compiling nwpw_rdf.F... Compiling pair_dist.F... +Compiling cpmd_properties.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... +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) cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -72937,13 +72979,7 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -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 auto_corr.F... Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... @@ -72953,8 +72989,8 @@ Compiling getfilling.F... Compiling CIF_write.F... Compiling densityofstates.F... -Compiling MOTION_nframes.F... Compiling spdf_name.F... +Compiling MOTION_nframes.F... Compiling cell.F... Compiling cellgeometry.F... Compiling cpsi_data.F... @@ -72963,17 +72999,8 @@ 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... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -72982,12 +73009,18 @@ 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)). +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_double_factorial.F... Compiling nwpw_kbpp_ray.F... -Compiling nwpw_talker.c... -Compiling nwpw_emachine.c... Compiling nwpw_expression.F... -Compiling BA_memory.F... -Compiling btdb.F... +Compiling nwpw_talker.c... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:36:19: warning: unused variable 'valread' [-Wunused-variable] 36 | int sock = 0, valread; @@ -72999,6 +73032,9 @@ nwpw_talker.c:197:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 197 | int sock = 0, valread; | ^~~~~~~ +Compiling BA_memory.F... +Compiling btdb.F... +Compiling nwpw_emachine.c... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -73023,6 +73059,12 @@ 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... +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... +Compiling nwpw_born.F... +Compiling nwpw_fftpack3d.F... +Compiling nwpw_cdft.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]; @@ -73042,12 +73084,6 @@ nwpw_emachine.c:945:8: warning: unused variable 'i' [-Wunused-variable] 945 | int i; | ^ -Compiling task_paulsmatrix.F... -Compiling beom.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)) @@ -73186,15 +73222,14 @@ 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_gintegrals3.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... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -73216,6 +73251,7 @@ 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))) @@ -73550,8 +73586,8 @@ 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_input.F... Compiling metadynamics_aux.F... +Compiling metadynamics_input.F... Compiling metadynamics.F... metadynamics_aux.F:227:14: @@ -73593,6 +73629,22 @@ 368 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) +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)). metadynamics_input.F:274:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -74153,22 +74205,6 @@ 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 @@ -74735,8 +74771,8 @@ Making all in md_xs make[5]: 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' make[6]: Entering 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' Compiling feff6Lib.F... Compiling md_xs_input.F... Compiling md_xs.F... @@ -74825,7 +74861,6 @@ 39 | integer seed,mc_napply,mc_ngroups,mc_group_size,mc_algorithm | ^~~~~~~~~~~~ note: 'mc_algorithm' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/md_xs' feff6Lib.F:11528:72: 11528 | fz1 = fzn+20.0d0*(fz3-fzn)*(blx-xbl+0.05d0) @@ -74836,6 +74871,7 @@ 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 @@ -74863,8 +74899,8 @@ Making all in nwpwxc make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/nwpwlib/nwpwxc' Compiling nwpwxc_block.F... -Compiling nwpwxc_add.F... Compiling nwpwxc_query.F... +Compiling nwpwxc_add.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' @@ -74902,20 +74938,20 @@ 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_b88.F... Compiling nwpwxc_x_camb88.F... +Compiling nwpwxc_x_cams12.F... Compiling nwpwxc_x_camlsd.F... Compiling nwpwxc_x_campbe.F... -Compiling nwpwxc_x_cams12.F... -Compiling nwpwxc_x_gill.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_m11.F... Compiling nwpwxc_x_pbe.F... Compiling nwpwxc_x_rpbe.F... Compiling nwpwxc_x_pkzb99.F... @@ -74937,31 +74973,35 @@ Compiling nwpwxc_c_sogga.F... Compiling nwpwxc_c_pbe.F... Compiling nwpwxc_c_Mpbe.F... -Compiling nwpwxc_c_tpss03.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... +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... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) | ^ Warning: 'ccc' may be used uninitialized [-Wmaybe-uninitialized] -Compiling nwpwxc_c_vwn1.F... 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... +Compiling nwpwxc_xc_kt1.F... +Compiling nwpwxc_c_spbe.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; @@ -74969,17 +75009,16 @@ 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_x_b97.F... +Compiling nwpwxc_x_ssbD_1.F... +Compiling nwpwxc_c_perdew81.F... +Compiling nwpwxc_c_perdew86.F... +Compiling nwpwxc_x_pw91.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_pw6.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -74988,7 +75027,6 @@ 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) -Compiling nwpwxc_c_b97.F... nwpwxc_vdw3c.F:612:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -75029,7 +75067,6 @@ 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) -Compiling nwpwxc_xc_kt1.F... nwpwxc_vdw3c.F:2381:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -75062,14 +75099,7 @@ 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_c_spbe.F... -Compiling nwpwxc_x_ssbD_1.F... -Compiling nwpwxc_c_perdew81.F... -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; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -75082,8 +75112,14 @@ 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... +Compiling nwpwxc_x_scan.F... ./build_dftd3a.sh +Compiling nwpwxc_c_scan.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... @@ -75254,8 +75290,8 @@ 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_library.F... -Compiling nwpw_set_library.F... Compiling nwpw_libfile.F... +Compiling nwpw_set_library.F... nwpw_set_library.F:76:49: 71 | if (.not. btdb_put(rtdb,rtdb_name,mt_int,1,0)) @@ -75284,23 +75320,23 @@ 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 +Compiling task_pspw.F... 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_spin2.F... +Compiling dipole_efield.F... Compiling psi.F... Compiling geodesic.F... +Compiling psi_spin2.F... Compiling geodesic2.F... -Compiling psi_dmatrix.F... Compiling Grassman.F... Compiling psi_read.F... Compiling psi_write.F... +Compiling psi_dmatrix.F... Compiling rho_write.F... Grassman.F:805:21: @@ -75310,13 +75346,6 @@ 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) Grassman.F:805:29: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -75325,6 +75354,13 @@ 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) @@ -75341,6 +75377,7 @@ 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) +Compiling rho_read.F... psi_write.F:105:26: 104 | call iwrite(6,version,1) @@ -75531,7 +75568,6 @@ 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) -Compiling rho_read.F... Compiling v_psi_read.F... rho_read.F:82:25: @@ -75596,9 +75632,6 @@ | 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)) @@ -75607,7 +75640,13 @@ 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)). +Compiling v_psi_new.F... +Compiling psi_history.F... +Compiling psi_write_filename.F... +Compiling polarizability.F... Compiling psi_read_filename.F... +Compiling berry_phase_pol.F... +Compiling rho_symmetrizer.F... psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -75639,7 +75678,6 @@ 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... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -75703,8 +75741,6 @@ 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)) @@ -76019,8 +76055,16 @@ 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... +Compiling psi_Hv4.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))) @@ -76045,14 +76089,26 @@ 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:113:42: +psi_H.F:581:72: - 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)). + 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), @@ -76109,26 +76165,6 @@ 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)). -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 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 @@ -76165,8 +76201,8 @@ Compiling coulomb.F... Compiling coulomb2.F... Compiling coulomb_screened.F... -Compiling coulomb_filter.F... Compiling coulomb_screened_small.F... +Compiling coulomb_filter.F... coulomb2.F:399:27: 285 | call D3dB_rc_fft3f(2,dbl_mb(glr(1))) @@ -76260,8 +76296,8 @@ 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' 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... @@ -76270,11 +76306,11 @@ Compiling v_bwexc.F... Compiling v_bwexc_euv.F... Compiling nwpw_meta_gga.F... +make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling pbe96.f... -Compiling pbesol.f... Compiling revpbe.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' +Compiling pbesol.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -76292,21 +76328,11 @@ | 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_mexc.F:387:72: 387 | fdn(1) = xfdn(1) | ^ Warning: 'xfdn' 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_mexc.F:41:30: 41 | integer xagr(2),xfn(2),xfdn(2) @@ -76317,6 +76343,27 @@ 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 bnl2007_x.F... +v_bwexc_euv.F:94:72: + + 94 | tmp(1) = fdn(1) + | ^ +Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] +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) @@ -76367,11 +76414,6 @@ 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) | ^~~~~~ note: 'fdn' declared here -v_mexc.F:41:30: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~~ -note: 'xfdn' declared here v_bwexc.F:319:72: 319 | agr(1) = xagr(1) @@ -76412,12 +76454,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here -Compiling bnl2007_x.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) @@ -76465,10 +76501,10 @@ Compiling pbe96c.f... Compiling m06.f... Compiling m06-l.f... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/lib/exchange-correlation' vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) @@ -76826,26 +76862,6 @@ 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))) @@ -76876,6 +76892,26 @@ 35 | integer G(3),npack1,nion,nu | ^~~~ note: 'g[2]' was 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_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) @@ -77062,41 +77098,11 @@ 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_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: +paw.F:4495:72: - 200 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[2]' was declared here + 4495 | > fion) + | 1 +Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) psp.F:4336:22: 4334 | call iread(5,psp_type,1) @@ -77438,6 +77444,36 @@ 4808 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) +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 paw.F:1195:72: 1195 | call Pack_tt_idot(0,dbl_mb(G(1)),dbl_mb(xtmp(1)),fion(1,ii)) @@ -77468,11 +77504,6 @@ 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)) @@ -77503,6 +77534,11 @@ 1920 | 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:3534:72: 3534 | > dbl_mb(sum(1))) @@ -77550,6 +77586,46 @@ Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... +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_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -77566,6 +77642,14 @@ 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_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_lmbfgs.F:111:25: 99 | > dbl_mb(ss(1)), @@ -77582,22 +77666,6 @@ 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_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) @@ -77606,6 +77674,14 @@ 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_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) @@ -77622,46 +77698,6 @@ 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(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_rmmdiis.F:144:41: 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) @@ -77794,8 +77830,6 @@ Compiling Tesseral.F... Compiling kbppv3.F... Compiling kbppv3-stress.F... -Compiling setup_kbpp.f... -Compiling kbpp_ray.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -77804,6 +77838,24 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling setup_kbpp.f... +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) +Compiling kbpp_ray.F... hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -77852,77 +77904,6 @@ 382 | call dwrite(2,rcore,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) psp_formatter.F:78:33: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -77931,22 +77912,6 @@ 78 | > mt_dbl,1,rlocal) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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) -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_formatter.F:98:58: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -77955,13 +77920,13 @@ 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) -psp_stress_formatter.F:108:58: +pawppv1.F:120:48: - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 112 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 ...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 + 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: @@ -78059,7 +78024,78 @@ 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) Compiling integrate_kbppv3.f... +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_new.f... Compiling integrate_kbppv3_ray.f... Compiling integrate_stress.F... @@ -78103,29 +78139,6 @@ 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) @@ -78166,94 +78179,34 @@ 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 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) -Compiling integrate_kbppv3e.f... -kbppv3e_stress.F:112:48: +kbppv3d_stress.F:102:27: - 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: + 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: - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 ...... - 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 + 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) -kbppv3e_stress.F:342:23: +kbppv3d_stress.F:321:23: - 341 | call iwrite(2,version,1) + 320 | call iwrite(2,version,1) | 2 - 342 | call iwrite(2,ngrid,3) + 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_kbppv3e_new.f... -Compiling integrate_kbppv3e_ray.f... +Compiling integrate_kbppv3d.f... +Compiling integrate_d_stress.F... +Compiling integrate_kbppv3d_new.f... +Compiling integrate_d_stress_new.F... +Compiling kbppv3e.F... kbppv3d.F:297:72: 297 | > ierr) @@ -78314,6 +78267,89 @@ 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) +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) +Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... Compiling integrate_e_stress_ray.F... @@ -78331,116 +78367,13 @@ Compiling wvfnc_init_input.F... Compiling wvfnc_init.F... Compiling wvfnc_new.F... -Compiling wvfnc_expander_input.F... Compiling wvfnc_expander.F... +Compiling wvfnc_expander_input.F... Compiling wvfnc_reformat.F... Compiling wvfnc_ionize.F... -Compiling wvfnc_adjust.F... Compiling wvfnc_convert_restricted.F... +Compiling wvfnc_adjust.F... Compiling v_wvfnc_init_input.F... -Compiling v_wvfnc_init.F... -Compiling v_wvfnc_new.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)). -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_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_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_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_expander.F:63:19: 62 | call iread(5,version,1) @@ -78487,6 +78420,8 @@ 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)). +Compiling v_wvfnc_new.F... +Compiling v_wvfnc_init.F... wvfnc_ionize.F:84:19: 83 | call iread(5,version,1) @@ -78533,14 +78468,14 @@ 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)). -v_wvfnc_init_input.F:154:35: +wvfnc_init_input.F:244:43: - 144 | > mt_int,1,nup)) - | 2 + 234 | > 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)). + 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_convert_restricted.F:60:19: 59 | call iread(5,version,1) @@ -78571,6 +78506,68 @@ 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_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)). +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_convert_restricted.F:102:23: 61 | call dread(5,unita,9) @@ -78603,27 +78600,82 @@ 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: +wvfnc_new.F:169:20: - 59 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) | 2 - 60 | call iwrite(6,ngrid,3) + 169 | 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: +wvfnc_new.F:172:20: - 59 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) | 2 ...... - 63 | call iwrite(6,ne,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) -v_wvfnc_new.F:73:22: +wvfnc_new.F:199:26: - 61 | call dwrite(6,unita,9) + 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) +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_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_init.F:141:22: + + 116 | call dwrite(6,unita,9) | 2 ...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + 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)). v_wvfnc_init.F:46:59: @@ -78634,13 +78686,37 @@ 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)). -wvfnc_new.F:169:20: +v_wvfnc_new.F:60:20: - 168 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 - 169 | call iwrite(6,ngrid,3) + 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_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)). v_wvfnc_init.F:90:20: 89 | call iwrite(6,version,1) @@ -78664,46 +78740,6 @@ 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_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_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) wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -78816,7 +78852,11 @@ 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_minimize.F... Compiling silvestrelli_overlap.F... +Compiling pspw_wannier_old.F... +Compiling silvestrelli_overlap_old.F... +Compiling silvestrelli_minimize_old.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -78825,12 +78865,7 @@ 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... -Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... -Compiling pspw_translate.F... silvestrelli_overlap_old.F:53:72: 53 | psic = rgrid(1) @@ -78841,11 +78876,6 @@ 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^~~~~~~~ note: 'rgrid' declared here -silvestrelli_overlap.F:60:72: - - 60 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -78854,11 +78884,6 @@ 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:41:15: - - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^~~~~~~~ -note: 'rgrid' declared here pspw_wannier2.F:237:28: 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) @@ -78867,9 +78892,27 @@ 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)). +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 Compiling wvfnc_expand_cell.F... -Compiling band_reformat_c_wvfnc.F... +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)). silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -78880,6 +78923,7 @@ 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^~~~~~~~ note: 'rgrid' declared here +Compiling band_reformat_c_wvfnc.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -78926,14 +78970,7 @@ 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)). -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 makenodefunctions.F... band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -79044,7 +79081,6 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling makenodefunctions.F... makenodefunctions.F:113:72: 113 | call psi_derivative_f(itype,gx,gy,gz,psir) @@ -79083,8 +79119,8 @@ Compiling cpmdv5.F... Compiling mmsdv1.F... Compiling inner_loop_md.F... -Compiling mm_loop.F... Compiling psi_lmbda.f... +Compiling mm_loop.F... cpsdv5.F:793:2: 793 | #warning backspace @@ -79093,6 +79129,7 @@ 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) @@ -79101,7 +79138,22 @@ 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... +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)). psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -79126,23 +79178,6 @@ 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)). -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)). -Compiling psi_lmbda_omp.F... cpsdv5.F:998:19: 232 | call ycopy(60,0.0d0,0,E,1) @@ -79151,7 +79186,6 @@ 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... cpsdv5.F:999:19: 232 | call ycopy(60,0.0d0,0,E,1) @@ -79160,6 +79194,9 @@ 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... cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -79176,7 +79213,6 @@ 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)). -Compiling fei_output.F... Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... @@ -79236,11 +79272,12 @@ Compiling pspw_noit_energy.F... Compiling pspw_energy.F... Compiling pspw_gradient.F... -Compiling pspw_bq_gradient.F... Compiling pspw_stress.F... -Compiling cgsdv5.F... +Compiling pspw_bq_gradient.F... Compiling cgmontecarlov1.F... +Compiling cgsdv5.F... Compiling cgoptimize1.F... +Compiling cgmdv5.F... pspw_energy.F:65:51: 49 | > runme)) @@ -79257,8 +79294,8 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling cgmdv5.F... Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -79267,75 +79304,8 @@ 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_noit_energy.F... Compiling cgsd_energy.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) - | 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 cgminimize.F... -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) cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -79352,6 +79322,14 @@ 1082 | > 3,cdipole) | 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) cgmdv5.F:1092:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -79368,14 +79346,6 @@ 1095 | > 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) @@ -79416,14 +79386,6 @@ 281 | > mt_dbl, deltae, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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) cgsd_energy.F:1209:19: 101 | call ycopy(40,0.0d0,0,E,1) @@ -79440,6 +79402,16 @@ 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 cgsd_oep_eigenvalues.F... +Compiling cgminimize.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) @@ -79456,6 +79428,70 @@ 732 | > 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) +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 cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... @@ -79466,6 +79502,17 @@ Compiling bybminimize.F... Compiling bybminimize2.F... Compiling sdminimize.F... +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 nominimize.F... bybminimize.F:270:72: @@ -79477,8 +79524,17 @@ 45 | real*8 Enew,Eold,alpha | ^~~~ note: 'enew' was declared here -Compiling md_energy.F... Compiling kp_structure.F... +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 Compiling pspw_director.F... pspw_director.F:215:34: @@ -79500,16 +79556,6 @@ 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] -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 kp_structure.F:28:27: 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV @@ -79526,16 +79572,6 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^~~~~~~ note: 'kold[0]' 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())) @@ -79556,26 +79592,18 @@ 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' -make[6]: 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_kawai.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... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/pspw/analysis/APC' -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 @@ -79584,6 +79612,14 @@ 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)). +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)). Compiling pspw_APC.F... Compiling pspw_atom_Efield.F... Compiling util_diag_jacobi.F... @@ -79666,10 +79702,10 @@ 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 pspw_stress_numerical.F... Compiling update_unitcell.F... -Compiling pspw_force_numerical.F... +Compiling pspw_stress_numerical.F... Compiling force_fd.F... +Compiling pspw_force_numerical.F... Compiling stress_fd.F... cell_optimize_input.F:250:32: @@ -79711,11 +79747,6 @@ 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] stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -79724,11 +79755,6 @@ 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)). -update_unitcell.F:15:15: - - 15 | integer r1(2),nion,nionplus3 - | ^~~~~ -note: 'r1' declared here stress_fd.F:192:19: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) @@ -79777,6 +79803,16 @@ 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)) @@ -80153,10 +80189,11 @@ Compiling lcao_generate_kematrix.F... Compiling lcao_generate_vlmatrix.F... Compiling lcao_generate_vnlmatrix.F... -Compiling lcao_generate_vhxcmatrix.F... Compiling lcao_new_dn.F... -Compiling lcao_make_psi.F... +Compiling lcao_generate_vhxcmatrix.F... Compiling lcao_init_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))) @@ -80165,7 +80202,6 @@ 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_write_psi.F... lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -80198,7 +80234,6 @@ 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 lcaov1.F... lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -80215,6 +80250,17 @@ 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) @@ -80246,16 +80292,6 @@ 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) -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 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 @@ -80304,10 +80340,10 @@ Compiling double_factorial.f... 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] +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] @@ -80332,9 +80368,9 @@ 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_small_basis.F... Compiling paw_basis.F... Compiling paw_basis_data.F... -Compiling paw_small_basis.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] @@ -80590,9 +80626,9 @@ 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_spher_func.F... Compiling paw_hypergeom1F1.F... paw_hypergeom1F1.F:12:48: @@ -80622,8 +80658,8 @@ 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... +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-mpich/src/nwpw/paw/paw_kinetic' @@ -80651,8 +80687,8 @@ 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... +Compiling paw_energy_ion_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_ion_potential' @@ -80698,8 +80734,8 @@ 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... +Compiling paw_matrix_comp_pot.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 @@ -80711,8 +80747,8 @@ 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.F... Compiling paw_mult_energy.F... paw_mult.F:1118:40: @@ -81020,8 +81056,8 @@ Compiling paw_psi.F... Compiling paw_psi2.F... Compiling paw_psi_new.F... -Compiling paw_psi_H.F... Compiling paw_electron.F... +Compiling paw_psi_H.F... Compiling paw_geodesic.F... paw_psi.F:167:22: @@ -81266,45 +81302,21 @@ Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... Compiling paw_output.F... -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: +paw_cpmd.F:538:40: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) - | 2 + 306 | call ycopy(30,0.0d0,0,E,1) + | 2 ...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 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) (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: +paw_cpmd.F:539:40: - 308 | call Pack_c_unpack(1,psi_r(1,n)) - | 2 + 306 | call ycopy(30,0.0d0,0,E,1) + | 2 ...... - 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) - | 1 + 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_inner_loop.F:327:32: @@ -81314,14 +81326,6 @@ 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_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.F:327:40: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) @@ -81330,14 +81334,6 @@ 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_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.F:345:44: 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) @@ -81346,14 +81342,6 @@ 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_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_inner_loop.F:392:28: 375 | > dn_cmp_smooth, @@ -81402,28 +81390,76 @@ 675 | > 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: +paw_inner_loop_md.F:331:32: - 331 | call ycopy(20,0.0d0,0,E,1) - | 2 + 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + | 2 ...... - 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) + 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_cpmd.F:538:40: +paw_inner_loop_md.F:403:28: - 306 | call ycopy(30,0.0d0,0,E,1) - | 2 + 386 | > dn_cmp_smooth, + | 2 ...... - 538 | call ycopy(2*(ne(1)+ne(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 + 403 | > dcpl_mb(vh(1)), + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_cpmd.F:539:40: +paw_inner_loop_md.F:420:32: - 306 | call ycopy(30,0.0d0,0,E,1) + 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 ...... - 539 | > dcpl_mb(psi0(1)),1) + 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:200:35: @@ -81446,9 +81482,9 @@ Compiling paw_noit_energy.F... Compiling paw_gradient.F... Compiling paw_stress.F... -Compiling paw_minimizer.F... -Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... +Compiling paw_cgsd_energy.F... +Compiling paw_minimizer.F... Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... Compiling paw_sdminimize.F... @@ -81491,25 +81527,9 @@ 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_update_unitcell.F... Compiling paw_cell_optimize.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_update_unitcell.F... +Compiling paw_stress_fd.F... paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) @@ -81576,6 +81596,22 @@ 15 | integer r1(2),nion,nionplus3 | ^~~~~ note: 'r1' declared here +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)). 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 @@ -81594,8 +81630,8 @@ Making all in band make[4]: 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' +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: @@ -81607,10 +81643,10 @@ 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-mpich/src/nwpw/band/minimizer' Compiling task_band.F... -Compiling band_energy.F... -Compiling band_noit_energy.F... Compiling band_gradient.F... +Compiling band_energy.F... Compiling band_stress.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)) @@ -81632,14 +81668,14 @@ Compiling c_cgsd_energy.F... Compiling c_cgsd_noit_energy.F... Compiling c_cgsd_energy_gradient.F... -Compiling c_cgsd_energy_stress.F... -Compiling c_cgminimize.F... Compiling c_cgsd_excited.F... Compiling c_cgminimize2.F... +Compiling c_cgsd_energy_stress.F... +Compiling c_cgminimize.F... +Compiling c_bybminimize0.F... Compiling c_cgminimizeABC.F... Compiling c_bfgsminimizeABC.F... Compiling c_bfgsminimize.F... -Compiling c_bybminimize0.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -81648,8 +81684,6 @@ 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) -Compiling c_bybminimize.F... -Compiling c_bybminimize2.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -81674,7 +81708,10 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_bybminimize2.F... +Compiling c_bybminimize.F... Compiling c_sdminimize.F... +Compiling c_nominimize.F... c_bybminimize2.F:318:20: 283 | > dbl_mb(rho_in(1)),1, @@ -81691,7 +81728,6 @@ 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_nominimize.F... band_minimizer.F:652:72: 652 | > 3*nion,dbl_mb(fion(1))) @@ -81714,8 +81750,8 @@ 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_structure.F... Compiling band_kp_structure.F... Compiling band_fft_structure.F... band_structure.F:693:38: @@ -82017,13 +82053,13 @@ Compiling borbs_formatter.F... Compiling kbpp_band.F... Compiling kbpp_band_orb.F... -Compiling integrate_kbpp_band_local.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 kbpp_band_ray.F... Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band_orb.F:104:48: @@ -82097,8 +82133,6 @@ 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... -Compiling integrate_kbpp_band_stress_nonlocal.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -82122,6 +82156,8 @@ 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_local.F... +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... @@ -82331,7 +82367,6 @@ | 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.F... -Compiling integrate_kbpp_e_band_stress_local_new.F... rkbpp_band.F:761:72: 761 | f(k)=a*vv*rho(k) @@ -82342,6 +82377,7 @@ 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... @@ -82361,29 +82397,6 @@ Compiling c_wvfnc_adjust.F... Compiling c_v_wvfnc_new.F... Compiling pspw_reformat_c_wvfnc.F... -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_expander.F:58:19: 57 | call iread(5,version,1) @@ -82414,6 +82427,13 @@ 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_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_expander.F:111:23: 59 | call dread(5,unita,9) @@ -82446,6 +82466,22 @@ 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: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) @@ -82711,11 +82747,34 @@ 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_projector.F... Compiling cpsp_relativistic.F... +Compiling cpsp_projector.F... Compiling cpsp_stress.F... -Compiling c_semicore_force.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) +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_relativistic.F:542:22: 335 | > orb2, npack1) @@ -82748,29 +82807,6 @@ 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) - | 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.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -82923,6 +82959,11 @@ 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))) @@ -82953,11 +82994,6 @@ 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))) @@ -83150,8 +83186,8 @@ 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_screened.F... 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) @@ -83337,9 +83373,9 @@ Compiling c_geodesic2.F... Compiling cpsi_lmbda.F... Compiling cpsi_lmbda2.F... -Compiling BGrsm.F... -Compiling cpsi_KS.F... Compiling cpsi_spin2.F... +Compiling cpsi_KS.F... +Compiling BGrsm.F... Compiling c_check.F... Compiling cpsi_read.F... Compiling cpsi_write.F... @@ -83354,21 +83390,6 @@ 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) Compiling crho_write.F... BGrsm.F:113:34: @@ -83417,14 +83438,6 @@ 319 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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)). cpsi_write.F:449:23: 107 | call iwrite(6,version,1) @@ -83473,30 +83486,30 @@ 598 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_geodesic.F:1018:25: +crho_read.F:87:25: - 805 | > dbl_mb(tGshift),npack1, + 86 | call iread(5,version,1) | 2 -...... - 1018 | > tG(1+(nb-1)*nbshift),npack1, + 87 | call iread(5,nfft,3) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1507:30: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cpsi_new.F... +crho_read.F:110:56: - 392 | > dbl_mb(vtshift), - | 2 + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 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: + 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) +Compiling v_cpsi_new.F... +crho_write.F:90:26: - 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)). + 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) @@ -83600,7 +83613,39 @@ 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... +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)). +Compiling v_cpsi_read.F... c_geodesic.F:1668:72: 1668 | denergy = denergy + denergyB @@ -83611,17 +83656,7 @@ 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag | ^~~~~~~ note: 'denergy' was declared here -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) -Compiling v_cpsi_new.F... -Compiling v_cpsi_read.F... Compiling v_cpsi_write.F... -Compiling c_rho_symmetrizer.F... v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -83629,7 +83664,6 @@ 90 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cpsi_printeigall.F... v_cpsi_read.F:93:22: 89 | call iread(5,version,1) @@ -83677,6 +83711,7 @@ 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... cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -83776,6 +83811,7 @@ 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) +Compiling cpsi_printeigall.F... cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -84135,8 +84171,8 @@ Making all in analysis make[5]: 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' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' Compiling orb_pop_borb.F... Compiling band_analysis.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis/APC' @@ -84188,11 +84224,11 @@ 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 -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/band/analysis' 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 @@ -84209,9 +84245,9 @@ 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[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/nwpw/ofpw' 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... @@ -84438,8 +84474,8 @@ 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... +Compiling chi_H.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 @@ -84546,22 +84582,24 @@ 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 scfftb.F... Compiling scfftf.F... -Compiling scffti.F... Compiling dcftb1.F... Compiling dcffti.F... -Compiling scftb1.F... +Compiling scffti.F... Compiling dcftf1.F... +Compiling scftb1.F... Compiling scftf1.F... -Compiling dcfti1.F... Compiling scfti1.F... +Compiling dcfti1.F... Compiling dpssb.F... Compiling spssb.F... Compiling dpssb2.F... -Compiling spssb2.F... Compiling dpssb3.F... +Compiling spssb2.F... +Compiling spssb3.F... +Compiling dpssb4.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -84578,18 +84616,39 @@ 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 spssb3.F... -Compiling dpssb4.F... -dcfti1.F:19:72: +Compiling spssb4.F... +dpssb3.F:46:41: - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:19: + 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: - 18 | if (j.le.4) ntry = ntryh(j) - | ^~~~ -note: 'ntry' was declared here + 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) scfti1.F:14:72: 14 | 103 ntry = ntry+2 @@ -84600,6 +84659,17 @@ 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 dpssb5.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -84648,43 +84718,7 @@ 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) -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) -Compiling spssb4.F... -Compiling dpssb5.F... Compiling spssb5.F... -Compiling spssf.F... -Compiling dpssf.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -84749,7 +84783,10 @@ 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 dpssf.F... +Compiling spssf.F... Compiling dpssf2.F... +Compiling spssf2.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -84766,7 +84803,6 @@ 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 spssf2.F... Compiling dpssf3.F... dpssf3.F:44:41: @@ -84802,7 +84838,6 @@ 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 @@ -84851,7 +84886,10 @@ 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... +Compiling spssf5.F... +Compiling drfftb.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -84916,22 +84954,19 @@ 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 srffti.F... +Compiling srftb1.F... Compiling drftf1.F... Compiling srftf1.F... Compiling drfti1.F... -Compiling srftb1.F... Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... -Compiling dradb3.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -84948,6 +84983,7 @@ 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 dradb3.F... Compiling sradb3.F... dradb3.F:46:44: @@ -84982,7 +85018,6 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradb4.F... -Compiling sradb4.F... srfti1.F:16:72: 16 | 103 ntry = ntry+2 @@ -84993,10 +85028,6 @@ 14 | 102 ntry = ntryh(j) | ^~~~ note: 'ntry' was declared here -Compiling dradb5.F... -Compiling sradb5.F... -Compiling dradbg.F... -Compiling sradbg.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -85045,7 +85076,9 @@ 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 dradf2.F... +Compiling sradb4.F... +Compiling dradb5.F... +Compiling sradb5.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -85110,6 +85143,10 @@ 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 sradbg.F... +Compiling dradf2.F... +Compiling dradbg.F... +Compiling sradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -85125,7 +85162,6 @@ 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... dradf3.F:32:44: @@ -85160,6 +85196,7 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradf4.F... +Compiling sradf4.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -85207,9 +85244,7 @@ 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 sradf4.F... Compiling dradf5.F... -Compiling sradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -85273,6 +85308,7 @@ 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 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' @@ -85291,24 +85327,24 @@ Compiling drain.F... Compiling fillup.F... Compiling mapchk.F... -Compiling prlst2.F... Compiling mapfil.F... +Compiling prlst2.F... Compiling xstop.F... Compiling pairup.F... -Compiling gexit.F... Compiling igdiff.F... -Compiling lstcnt.F... +Compiling gexit.F... Compiling lstind.F... +Compiling lstcnt.F... Compiling pfft.F... Compiling pfft3d.F... Compiling prfft3.F... Compiling prfft.F... -Compiling prffti.F... Compiling chk3d.F... -Compiling mfftr1.F... +Compiling prffti.F... Compiling mfftc1.F... -Compiling mcfftr.F... +Compiling mfftr1.F... Compiling mrfftr.F... +Compiling mcfftr.F... Compiling pfft1i.F... Compiling pfft1.F... Compiling wrkspc2.F... @@ -85355,8 +85391,8 @@ 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_atrad.F... Compiling ana_angle.F... +Compiling ana_atrad.F... Compiling ana_bond.F... Compiling ana_chgdst.F... Compiling ana_data.F... @@ -85365,11 +85401,16 @@ Compiling ana_esppt.F... Compiling ana_finish.F... Compiling ana_groups.F... -Compiling ana_index.F... Compiling ana_hbond.F... +Compiling ana_index.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... +Compiling ana_rdf.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -85385,14 +85426,8 @@ 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_input.F... -Compiling ana_pltgrd.F... -Compiling ana_rama.F... -Compiling ana_rdhdr.F... -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) @@ -85401,6 +85436,20 @@ 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_report.F... +Compiling ana_rdtop.F... +Compiling ana_rmsdev.F... +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 ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -85408,7 +85457,7 @@ 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_select.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -85417,19 +85466,6 @@ 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... -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... @@ -85446,8 +85482,6 @@ Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... Compiling ana_xaver.F... -Compiling ana_covar.F... -Compiling analyz.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -85463,6 +85497,8 @@ 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) @@ -85540,8 +85576,8 @@ Compiling md_input.F... Compiling md_main.F... Compiling md_finish.F... -Compiling prp_main.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)) @@ -85736,12 +85772,12 @@ 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_fp.F... -Compiling cf_forcep.F... -Compiling cf_hopping.F... Compiling cf_forces.F... +Compiling cf_hopping.F... +Compiling cf_forcep.F... Compiling cf_induce.F... Compiling cf_init.F... Compiling cf_list.F... @@ -85750,7 +85786,6 @@ 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) @@ -85759,7 +85794,9 @@ 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_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -85784,6 +85821,7 @@ 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 pme_init.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -85800,8 +85838,6 @@ 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... Compiling pme_fft.F... Compiling pme_grid.F... pme_grid.F:522:49: @@ -86030,6 +86066,78 @@ 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) @@ -86125,78 +86233,6 @@ 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) @@ -86230,16 +86266,15 @@ Compiling atsym.F... Compiling drdy.F... Compiling drdy_input.F... +Compiling drdy_synch.F... Compiling Input_for_drdy.F... Compiling read_drdy_rtdb.F... Compiling rgener.F... -Compiling drdy_synch.F... Compiling ratoms.F... -Compiling rpath.F... Compiling rstat.F... -Compiling rgeom.F... +Compiling rpath.F... Compiling rgsad.F... -Compiling rphwrt.F... +Compiling rgeom.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -86248,6 +86283,7 @@ 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... @@ -86267,15 +86303,6 @@ Compiling setpth.F... Compiling diagf.F... Compiling pmlqsp.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)). -Compiling mxlneq.F... setpth.F:33:10: 33 | if (u0(ilrg,1)*dir .lt. 0.0d00) then @@ -86286,14 +86313,26 @@ 12 | Integer i,ierr,ilrg | ^~~~ note: 'ilrg' was declared here +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)). Compiling path.F... Compiling path2.F... Compiling pot1.F... Compiling euler.F... Compiling pmlqa.F... Compiling dsdt.F... +Compiling pmcube.F... +Compiling fdiag.F... Compiling rsp.F... +Compiling potsp.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) @@ -86304,9 +86343,6 @@ 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm | ^~~~~ note: 'slast' was declared here -Compiling pmcube.F... -Compiling fdiag.F... -Compiling potsp.F... Compiling projct.F... Compiling pythag.F... Compiling getstr.F... @@ -86314,16 +86350,6 @@ Compiling sumout.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] -rsp.F:308:10: - - 308 | C = B * B - | ^ -note: 'c' was declared here nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -86340,6 +86366,16 @@ 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-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 @@ -86432,14 +86468,14 @@ Compiling task_qmmm_gradient.F... Compiling mm_interface.F... Compiling qmmm_link.F... -Compiling qmmm_lbfgsb.F... Compiling qmmm_data.F... +Compiling qmmm_lbfgsb.F... Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... -Compiling qmmm_main.F... Compiling qmmm_check_forces.F... -Compiling qmmm_esp.F... +Compiling qmmm_main.F... Compiling qmmm_bq.F... +Compiling qmmm_esp.F... qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -86461,6 +86497,31 @@ 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... +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)). qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -86469,6 +86530,7 @@ 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling qmmm_geom.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -86490,32 +86552,6 @@ 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... -Compiling qmmm_geom.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 qmmm_bq_data.F... Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... @@ -86527,22 +86563,7 @@ 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_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)). +Compiling qmmm_output.F... task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -86559,12 +86580,20 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling qmmm_output.F... task_qmmm_dynamics.F:152:16: 152 | logical status | ^~~~~~ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +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)). +Compiling mm_utils.F... task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -86581,15 +86610,127 @@ 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)). -Compiling mm_utils.F... -qmmm_cons.F:230:28: +Compiling qmmm_input.F... +task_qmmm_optimize.F:173:32: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 230 | + mt_int,nr,int_mb(i_ires))) + 173 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(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)). +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_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: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)). +Compiling qmmm_pes.F... +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_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:654:16: + + 654 | logical status + | ^~~~~~ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +Compiling qmmm_property.F... qmmm_esp.F:316:19: 316 | if(ofile.and.ga_nodeid().eq.0) then @@ -86600,16 +86741,41 @@ 272 | logical ofile | ^~~~~ note: 'ofile' was declared here -Compiling qmmm_input.F... -Compiling qmmm_pes.F... -qmmm_output.F:70:43: +task_qmmm_optimize.F:422:72: - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 + 422 | return + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_optimize.F:365:16: + + 365 | logical status + | ^~~~~~ +note: 'status' was declared here +qmmm_pes.F:112:28: + + 104 | + 1,ncycles)) + | 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)). + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.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 qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -86773,37 +86939,6 @@ 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_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_esp.F:436:19: 436 | if(ofile.and.ga_nodeid().eq.0) then @@ -86814,105 +86949,6 @@ 388 | logical ofile | ^~~~~ note: 'ofile' was declared here -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_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)). -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_pes.F:24:16: - - 24 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling qmmm_property.F... -Compiling task_qmmm_fep.F... -task_qmmm_optimize.F:654:16: - - 654 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling task_qmmm_abc.F... -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 -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_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 task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -86945,6 +86981,16 @@ 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 @@ -86969,24 +87015,14 @@ 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_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_fep.F:272:15: +task_qmmm_abc.F:457:15: - 272 | logical ostatus + 457 | logical ostatus | ^~~~~~~ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_abc.F:457:15: +task_qmmm_fep.F:272:15: - 457 | logical ostatus + 272 | logical ostatus | ^~~~~~~ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_fep.F:22:15: @@ -87082,9 +87118,9 @@ Compiling qmd_main.F... Compiling qmd_input.F... Compiling qmd_start.F... +Compiling qmd_nucl_dt2.F... Compiling task_qmd.F... Compiling qmd_nucl_dt.F... -Compiling qmd_nucl_dt2.F... Compiling qmd_gradient.F... Compiling qmd_geom_store.F... Compiling qmd_thermostat.F... @@ -87097,23 +87133,6 @@ 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_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_write_trj.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_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -87130,7 +87149,23 @@ 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_write_rst.F... +Compiling qmd_write_trj.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) +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_driver.F:136:55: 133 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -87139,6 +87174,7 @@ 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_write_rst.F... Compiling qmd_ran1.F... Compiling qmd_gasdev.F... Compiling qmd_randomize.F... @@ -87156,8 +87192,11 @@ Compiling qmd_elec_prop.F... Compiling qmd_tdks_enmo.F... Compiling qmd_tddft_enmo.F... -Compiling qmd_namd_input.F... Compiling qmd_namd_init.F... +Compiling qmd_namd_input.F... +Compiling qmd_set_den.F... +Compiling qmd_coords_vels.F... +Compiling qmd_civecs_read.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -87174,7 +87213,6 @@ 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_set_den.F... qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -87191,7 +87229,6 @@ 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))) @@ -87200,7 +87237,6 @@ 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' @@ -87216,12 +87252,12 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/etrans' Compiling et_calc.F... Compiling et_calc_fmo.F... -Compiling et_fmo_util.F... Compiling et_input.F... +Compiling et_fmo_util.F... Compiling et_det.F... Compiling et_2e.F... -Compiling et_movecs_read.F... Compiling et_vectors_inp.F... +Compiling et_movecs_read.F... Compiling et_fock.F... Compiling et_dens_prod.F... Compiling et_omega2_mult.F... @@ -87260,14 +87296,14 @@ 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_init.F... Compiling tce_energy.F... Compiling tce_energy_fragment.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce' Making all in include -(standard_in) 1: make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/include' -syntax error +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)) @@ -87486,16 +87522,15 @@ 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_tile.F... Compiling tce_ao1e.F... Compiling tce_mo1e.F... Compiling tce_ao2e.F... Compiling tce_filename.F... -Compiling reconcilefile.F... Compiling createfile.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/include' -Compiling dratoga.F... Compiling deletefile.F... +Compiling reconcilefile.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -87504,10 +87539,8 @@ 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... -Compiling get_block.F... -Compiling put_block.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -87518,16 +87551,19 @@ 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] -Compiling sf_test.F... -Compiling hbar.F... -Compiling tce_mo2e.F... add_block.F:29:17: 29 | integer i,j @@ -87559,21 +87595,25 @@ 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... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a | ^ Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -Compiling dscalfile.F... tce_tile.F:68:15: 68 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here +Compiling copyfile.F... +Compiling ddotfile.F... +Compiling daxfile.F... +Compiling daxpyfile.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' +Compiling dscalfile.F... +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' Compiling tce_aod1.F... Compiling tce_nud1.F... Compiling tce_mod1.F... @@ -87581,10 +87621,6 @@ Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.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_eom_init.F... Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... @@ -87620,7 +87656,9 @@ Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... +Compiling tce_ao2e_cholesky_2d.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis' +Compiling tce_ao2e_cholesky_4d.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87629,8 +87667,6 @@ 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_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... @@ -87643,6 +87679,7 @@ Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... Compiling tce_restart.F... +Compiling tce_restart_triples.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87703,6 +87740,16 @@ 59 | 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 tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -87753,58 +87800,16 @@ 21 | INTEGER size_last | ^~~~~~~~~ note: 'size_last' 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: +tce_mo2e_zones_4a_disk_ga_chop.F:580:72: - 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last + 580 | key_end(i)=ibuba | ^ -Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:471:15: +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop.F:84:30: - 471 | INTEGER size_last - | ^~~~~~~~~ -note: 'size_last' was declared here -Compiling tce_restart_quadruples.F... + 84 | integer imaxp12,istart,ibuba,sumx + | ^~~~~ +note: 'ibuba' was declared here get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87865,58 +87870,97 @@ 45 | integer key_ix,nkey,first_h,second_h | ^~~~~~~~ note: 'second_h' was declared here -tce_mo2e_zones_4a_disk_ga.F:574:72: +tce_mo2e_offset_intorb.F:597:72: - 574 | key_end(i)=ibuba + 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga.F:78:30: +Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:23: - 78 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -Compiling tce_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... -tce_mo2e_zones_4a_disk_ga_chop.F:580:72: + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g1a' was declared here +tce_mo2e_offset_intorb.F:598:72: - 580 | key_end(i)=ibuba + 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:30: +Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:27: - 84 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -Compiling tce_dens_pp_offset.F... + 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_restart_quadruples.F... +Compiling tce_dens_hh_offset.F... +Compiling tce_dens_hp_offset.F... Compiling tce_diis.F... -Compiling tce_dens_ph_offset.F... +Compiling tce_dens_pp_offset.F... Compiling tce_diis_init.F... +Compiling tce_dens_ph_offset.F... Compiling tce_diis_switch.F... -Compiling tce_diis_tidy.F... Compiling get_mo_rdm_hh.F... +Compiling tce_diis_tidy.F... Compiling get_mo_rdm_hp.F... Compiling tce_jacobi_t1.F... Compiling get_mo_rdm_ph.F... -Compiling get_mo_rdm_pp.F... Compiling tce_jacobi_t2.F... -Compiling ao_rdm_write.F... +Compiling get_mo_rdm_pp.F... Compiling tce_jacobi_t3.F... Compiling tce_jacobi_t4.F... -Compiling tce_prop_start.F... Compiling tce_jacobi_l1.F... +Compiling ao_rdm_write.F... Compiling tce_jacobi_l2.F... Compiling tce_jacobi_l3.F... +Compiling tce_prop_start.F... Compiling tce_jacobi_l4.F... Compiling tce_property.F... Compiling tce_jacobi_x1.F... Compiling tce_diagnose_t1.F... -Compiling tce_fourindex_driver.F... Compiling tce_jacobi_x2.F... -Compiling tce_fock_create.F... -Compiling tce_multipole_create.F... Compiling tce_jacobi_x3.F... Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... +Compiling tce_fourindex_driver.F... +Compiling tce_fock_create.F... +Compiling tce_multipole_create.F... Compiling tce_reference_check.F... +Compiling tce_jacobi_y3.F... +Compiling tce_fourindex_cleanup.F... +Compiling tce_jacobi_y4.F... +Compiling tce_fock_destroy.F... +Compiling tce_multipole_destroy.F... +Compiling tce_create_t1.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87925,30 +87969,22 @@ 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_jacobi_y1.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... -Compiling tce_fock_destroy.F... -Compiling tce_multipole_destroy.F... -Compiling tce_create_t1.F... -Compiling tce_create_t2.F... -Compiling tce_jacobi_y4.F... Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_x3a.F... +Compiling tce_create_t2.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... +Compiling t2_2_y2.F... Compiling tce_create_x1.F... -Compiling tce_jacobi_x3a.F... Compiling tce_create_x2.F... -Compiling t2_2_y2.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_create_y4.F... Compiling tce_clone_x3.F... Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... @@ -87958,6 +87994,8 @@ Compiling tce_t1_offset_new.F... Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.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_t4_offset_new.F... Compiling tce_x1_offset_new.F... Compiling tce_x2_offset_new.F... @@ -87966,12 +88004,10 @@ Compiling tce_y1_offset_new.F... Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.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_y4_offset_new.F... Compiling tce_ccsd_driver.F... -Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... +Compiling tce_ccsdt_driver.F... Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... @@ -87993,14 +88029,6 @@ 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... tce_init_new.F:121:51: @@ -88043,15 +88071,14 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tce_mo2e_disk.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 -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' +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... tce_tile_new.F:451:72: @@ -88064,7 +88091,6 @@ | ^~~~~~~~~ note: 'nblocks_a' was declared here Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_mo2e_incore_2eorb_split.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -88075,8 +88101,18 @@ 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-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 +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' tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -88088,27 +88124,27 @@ | ^~~~~~~~~ note: 'nblocks_a' was declared here Compiling tce_mo2e_2emet3.F... -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +Compiling tce_mo2e_2emet3_n5.F... +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 261 | if(size_4af.le.size_max2) then - | ^ + 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_m3.F:101:25: +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_m3.F:261:11: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 261 | if(size_4af.le.size_max2) then - | ^ + 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_m3.F:96:34: +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 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -88119,27 +88155,28 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_mo2e_2emet3_n5.F... -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: +Compiling tce_mo2e_2emet4.F... +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 262 | if(size_4af.le.size_max2) then - | ^ + 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_m2.F:101:25: +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_m2.F:262:10: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 262 | if(size_4af.le.size_max2) then - | ^ + 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_m2.F:96:34: +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_mo2e_2emet4_n5.F... tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -88160,8 +88197,6 @@ 97 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet4.F... -Compiling tce_mo2e_2emet4_n5.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -88172,7 +88207,6 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_diis2.F... tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -88183,6 +88217,7 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -88195,20 +88230,11 @@ note: 'ibuba' was declared here Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.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 tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... Compiling cc2_energy.F... -Compiling tce_jacobi_lr4.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... -Compiling tce_schmidt.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -88219,12 +88245,9 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^~~~~~ note: 'maxwrk' was declared here +Compiling tce_schmidt.F... Compiling tensor_read_write.F... Compiling tce_diis_act.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -88241,6 +88264,17 @@ 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_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_diis2.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 tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_jacobi_lr2.F... +Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_lr4.F... Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... @@ -88250,11 +88284,6 @@ Compiling tce_eom_xguess.F... Compiling tce_eom_yguess.F... 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) tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -88265,14 +88294,13 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -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' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/diis2' +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_act.F:753:72: 753 | key_end(i)=ibuba @@ -88303,12 +88331,20 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +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' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/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_gradient.F... Compiling ccsd_1pdm_pp_mo.F... Compiling ccsd_1pdm_hp_mo.F... Compiling ccsd_1pdm_ph_mo.F... @@ -88335,11 +88371,11 @@ Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/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-mpich/src/tce' Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.F... Compiling zvec_x_a_c_b.F... @@ -88374,8 +88410,8 @@ 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_c_f_a.F... Compiling wdm_hh_mo_d.F... Compiling wdm_hp_mo_a.F... Compiling wdm_hp_mo_b_a_a.F... @@ -88429,8 +88465,8 @@ Compiling put_1pdm_ph_2.F... Compiling put_1pdm_pp.F... Compiling put_1pwdm_hp.F... -Compiling ao_tiles.F... Compiling btrans1.F... +Compiling ao_tiles.F... Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... @@ -88438,11 +88474,9 @@ Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... Compiling btrans2.F... -Compiling eomccsd_left.F... Compiling eomccsd_energy.F... +Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... -Compiling eomccsd_1pdm_hh_mo.F... -Compiling eomccsd_1pdm_pp_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -88451,6 +88485,8 @@ 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... @@ -88482,14 +88518,14 @@ 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 cc2_t1.F... Compiling ccsd_t2.F... +Compiling cc2_t1.F... Compiling cc2_t2.F... Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... Compiling ccsd_1prdm_hp.F... -Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_pp.F... +Compiling ccsd_1prdm_ph.F... Compiling icsd_t1.F... Compiling icsd_t2.F... Compiling ccsd_kernels.F... @@ -88508,8 +88544,8 @@ 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_lambda1_2.F... Compiling ccsd_density1.F... Compiling ccsd_lambda1_mod.F... ccsd_lambda1_mod.F:5436:72: @@ -88531,11 +88567,11 @@ Compiling eomccsd_x1.F... Compiling eomccsd_x2.F... Compiling eomccsd_y1.F... -Compiling eomccsd_y2.F... Compiling eomccsd_density1.F... +Compiling eomccsd_y2.F... Compiling eomccsd_denominator.F... -Compiling cc2_x1.F... Compiling cc2_x2.F... +Compiling cc2_x1.F... Compiling eomccsd_1prdm.F... Compiling eomccsd_1prdm_hh.F... Compiling eomccsd_1prdm_hp.F... @@ -88583,9 +88619,9 @@ Compiling ccsd_t_singles.F... Compiling lambda_ccsd_t.F... Compiling lambda_ccsd_t_left.F... -Compiling ccsd_t_doubles_l.F... Compiling ccsd_t_singles_l.F... Compiling ccsd2_t.F... +Compiling ccsd_t_doubles_l.F... Compiling ccsd2_t_left.F... Compiling ccsd2_q.F... Compiling ccsd2_q_left.F... @@ -88600,6 +88636,7 @@ 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) @@ -88620,7 +88657,6 @@ 36 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here -Compiling ccsdt2_q.F... ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -88678,7 +88714,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... -Compiling ccsd_t_doubles_l_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) @@ -88699,6 +88734,7 @@ 222 | integer k_denom,l_denom | ^~~~~~~ note: 'k_denom' declared here +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... @@ -88723,8 +88759,8 @@ Compiling cr_eomccsd_t.F... Compiling cr_eomccsd_t_gr.F... Compiling t2t12.F... -Compiling nr0.F... Compiling c1excit2.F... +Compiling nr0.F... Compiling c2excit2.F... Compiling q3rexpt2.F... Compiling cr_s_m3.F... @@ -88785,8 +88821,8 @@ 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 cr_eomccsd_t_n2_1_3_3.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... @@ -88836,23 +88872,23 @@ 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 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 offset_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 cr_eomccsd_t_n2_4_2_2_2.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 offset_cr_eomccsd_t_n2_5_1.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.F... Compiling cr_eomccsd_t_n2_5_2_2_1.F... -Compiling offset_cr_eomccsd_t_n2_5_2_1.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... @@ -89003,124 +89039,124 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb2.F:295:72: +emb1.F:288:72: - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb2.F:82:15: +emb1.F:80:15: - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^~~~~~~~ note: 'k_right1' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb2.F:83:15: +emb1.F:81:15: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^~~~~~~~ note: 'k_right2' declared here -emb2.F:317:72: +emb1.F:312:72: - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb2.F:81:15: +emb1.F:79:15: - 81 | integer k_den,l_den + 79 | integer k_den,l_den | ^~~~~ note: 'k_den' declared here -emb2.F:313:72: +emb1.F:308:72: - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb2.F:92:15: +emb1.F:89:15: - 92 | integer k_den0,l_den0 + 89 | integer k_den0,l_den0 | ^~~~~~ note: 'k_den0' declared here -emb2.F:326:72: +emb1.F:321:72: - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:15: +emb1.F:126:15: - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^~~~~~ note: 'k_c2vs' declared here -emb2.F:341:72: +emb1.F:336:72: - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:21: +emb1.F:128:21: - 131 | integer l_c1v,k_c1v + 128 | integer l_c1v,k_c1v | ^~~~~ note: 'k_c1v' declared here -emb1.F:288:72: +emb2.F:295:72: - 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 295 | &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: +emb2.F:82:15: - 80 | integer k_right1,l_right1 !r0*M3(T1,T2) + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^~~~~~~~ note: 'k_right1' declared here -emb1.F:303:72: +emb2.F:308:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:15: +emb2.F:83:15: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^~~~~~~~ note: 'k_right2' declared here -emb1.F:312:72: +emb2.F:317:72: - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb1.F:79:15: +emb2.F:81:15: - 79 | integer k_den,l_den + 81 | integer k_den,l_den | ^~~~~ note: 'k_den' declared here -emb1.F:308:72: +emb2.F:313:72: - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 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] -emb1.F:89:15: +emb2.F:92:15: - 89 | integer k_den0,l_den0 + 92 | integer k_den0,l_den0 | ^~~~~~ note: 'k_den0' declared here -emb1.F:321:72: +emb2.F:326:72: - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:15: +emb2.F:129:15: - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^~~~~~ note: 'k_c2vs' declared here -emb1.F:336:72: +emb2.F:341:72: - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:21: +emb2.F:131:21: - 128 | integer l_c1v,k_c1v + 131 | 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' @@ -89188,14 +89224,14 @@ 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 cc3_t3.F... Compiling ccsdt3_t3.F... +Compiling ccsdt2_t3.F... Compiling eomccsdt1_x3.F... Compiling eomcc3_x3.F... -Compiling eomccsdt3_x3.F... Compiling cc3_lambda3.F... +Compiling eomccsdt3_x3.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 @@ -89314,8 +89350,8 @@ Compiling cisdtq_e.F... Compiling cisdtq_c1.F... Compiling cisdtq_c2.F... -Compiling cisdtq_c3.F... Compiling cisdtq_c4.F... +Compiling cisdtq_c3.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 @@ -89329,8 +89365,8 @@ 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 activity.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 @@ -89476,8 +89512,8 @@ 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_eax2.F... Compiling tce_print_eax1.F... +Compiling tce_print_eax2.F... Compiling tce_eax1_offset.F... Compiling tce_eax2_offset.F... Compiling tce_eom_eaxguess.F... @@ -89494,8 +89530,8 @@ 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 ipccsd_x1.F... Compiling tce_print_ipx1.F... Compiling tce_print_ipx2.F... Compiling tce_ipx1_offset.F... @@ -89520,11 +89556,11 @@ Compiling ccsdt_t3.F... Compiling ccsdt_t1a.F... Compiling ccsdt_t2a.F... -Compiling ccsdt_t3a.F... Compiling ccsdt_t3_1.F... +Compiling ccsdt_t3a.F... Compiling ccsdt_t3_1_1.F... -Compiling ccsdt_t3_1_2.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... @@ -89613,13 +89649,13 @@ Compiling ccsdt_t3a_1.F... Compiling ccsdt_t3a_1_1.F... Compiling OFFSET_ccsdt_t3a_1_1.F... -Compiling ccsdt_t3a_1_2_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.F... Compiling ccsdt_t3a_1_2_2_1.F... -Compiling OFFSET_ccsdt_t3a_1_2_2_1.F... Compiling ccsdt_t3a_1_2_2_2.F... +Compiling OFFSET_ccsdt_t3a_1_2_2_1.F... Compiling ccsdt_t3a_1_2_3.F... Compiling ccsdt_t3a_1_3.F... Compiling ccsdt_t3a_1_3_1.F... @@ -89633,16 +89669,16 @@ 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_1_6.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 ccsdt_t3a_2_3_2.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... @@ -89652,8 +89688,8 @@ 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_4.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... @@ -89661,17 +89697,17 @@ Compiling ccsdt_t3a_4_3.F... Compiling ccsdt_t3a_5.F... Compiling ccsdt_t3a_5_1.F... -Compiling ccsdt_t3a_5_2.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_5_3.F... Compiling ccsdt_t3a_6_1.F... Compiling OFFSET_ccsdt_t3a_6_1.F... -Compiling ccsdt_t3a_6_3.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... @@ -89728,10 +89764,10 @@ Compiling ccsdt_lambda1_2.F... Compiling ccsdt_lambda1_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_1.F... -Compiling ccsdt_lambda1_2_2.F... Compiling ccsdt_lambda1_2_2_1.F... -Compiling ccsdt_lambda1_2_2_2.F... +Compiling ccsdt_lambda1_2_2.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_4.F... Compiling ccsdt_lambda1_3.F... @@ -89755,8 +89791,8 @@ Compiling ccsdt_lambda1_5_2_3.F... Compiling ccsdt_lambda1_5_2_4.F... Compiling ccsdt_lambda1_5_3.F... -Compiling ccsdt_lambda1_5_3_1.F... Compiling OFFSET_ccsdt_lambda1_5_3_1.F... +Compiling ccsdt_lambda1_5_3_1.F... Compiling ccsdt_lambda1_5_3_2.F... Compiling ccsdt_lambda1_5_4.F... Compiling ccsdt_lambda1_5_5.F... @@ -89765,8 +89801,8 @@ Compiling ccsdt_lambda1_5_5_2.F... Compiling ccsdt_lambda1_5_6.F... Compiling ccsdt_lambda1_5_6_1.F... -Compiling ccsdt_lambda1_5_6_2.F... Compiling OFFSET_ccsdt_lambda1_5_6_1.F... +Compiling ccsdt_lambda1_5_6_2.F... Compiling ccsdt_lambda1_5_7.F... Compiling ccsdt_lambda1_5_8.F... Compiling ccsdt_lambda1_6.F... @@ -89826,8 +89862,8 @@ Compiling ccsdt_lambda1_8_3_2.F... Compiling ccsdt_lambda1_8_4.F... Compiling ccsdt_lambda1_8_4_1.F... -Compiling ccsdt_lambda1_8_4_2.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... @@ -89841,8 +89877,8 @@ Compiling OFFSET_ccsdt_lambda1_8_6_1.F... Compiling ccsdt_lambda1_8_6_2.F... Compiling ccsdt_lambda1_8_6_2_1.F... -Compiling ccsdt_lambda1_8_6_2_2.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... @@ -89857,9 +89893,9 @@ 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_11.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_1.F... Compiling OFFSET_ccsdt_lambda1_8_12_1.F... Compiling ccsdt_lambda1_8_12_2.F... @@ -89936,14 +89972,14 @@ Compiling OFFSET_ccsdt_lambda1_14_6_1.F... Compiling ccsdt_lambda1_14_7.F... Compiling ccsdt_lambda1_14_7_1.F... -Compiling ccsdt_lambda1_14_8.F... Compiling OFFSET_ccsdt_lambda1_14_7_1.F... +Compiling ccsdt_lambda1_14_8.F... Compiling ccsdt_lambda1_14_8_1.F... Compiling OFFSET_ccsdt_lambda1_14_8_1.F... Compiling ccsdt_lambda1_14_8_1_1.F... Compiling OFFSET_ccsdt_lambda1_14_8_1_1.F... -Compiling ccsdt_lambda1_14_8_1_2.F... Compiling ccsdt_lambda1_14_9.F... +Compiling ccsdt_lambda1_14_8_1_2.F... Compiling ccsdt_lambda1_14_9_1.F... Compiling OFFSET_ccsdt_lambda1_14_9_1.F... Compiling ccsdt_lambda1_14_9_1_1.F... @@ -89972,8 +90008,8 @@ Compiling ccsdt_lambda1_17.F... Compiling ccsdt_lambda1_17_1.F... Compiling OFFSET_ccsdt_lambda1_17_1.F... -Compiling ccsdt_lambda1_18_1.F... Compiling ccsdt_lambda1_18.F... +Compiling ccsdt_lambda1_18_1.F... Compiling OFFSET_ccsdt_lambda1_18_1.F... Compiling ccsdt_lambda1_18_1_1.F... Compiling OFFSET_ccsdt_lambda1_18_1_1.F... @@ -90072,10 +90108,10 @@ Compiling ccsdt_lambda2_10_2_2.F... Compiling ccsdt_lambda2_10_2_2_1.F... Compiling OFFSET_ccsdt_lambda2_10_2_2_1.F... -Compiling ccsdt_lambda2_10_2_2_2.F... Compiling ccsdt_lambda2_10_2_3.F... -Compiling ccsdt_lambda2_10_2_4.F... +Compiling ccsdt_lambda2_10_2_2_2.F... Compiling ccsdt_lambda2_10_3.F... +Compiling ccsdt_lambda2_10_2_4.F... Compiling ccsdt_lambda2_10_3_1.F... Compiling OFFSET_ccsdt_lambda2_10_3_1.F... Compiling ccsdt_lambda2_10_3_2.F... @@ -90083,11 +90119,11 @@ Compiling ccsdt_lambda2_10_4.F... Compiling ccsdt_lambda2_10_5.F... Compiling ccsdt_lambda2_10_5_1.F... -Compiling ccsdt_lambda2_10_5_2.F... Compiling OFFSET_ccsdt_lambda2_10_5_1.F... +Compiling ccsdt_lambda2_10_5_2.F... Compiling ccsdt_lambda2_10_6.F... -Compiling ccsdt_lambda2_10_8.F... Compiling ccsdt_lambda2_10_7.F... +Compiling ccsdt_lambda2_10_8.F... Compiling ccsdt_lambda2_11.F... Compiling ccsdt_lambda2_11_1.F... Compiling OFFSET_ccsdt_lambda2_11_1.F... @@ -90129,12 +90165,12 @@ 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... Compiling ccsdt_lambda2_13_1.F... +Compiling ccsdt_lambda2_13.F... Compiling OFFSET_ccsdt_lambda2_13_1.F... Compiling ccsdt_lambda2_13_2.F... -Compiling ccsdt_lambda2_13_3.F... Compiling ccsdt_lambda2_14.F... +Compiling ccsdt_lambda2_13_3.F... Compiling ccsdt_lambda2_14_1.F... Compiling OFFSET_ccsdt_lambda2_14_1.F... Compiling ccsdt_lambda2_14_2.F... @@ -90161,8 +90197,8 @@ Compiling ccsdt_lambda2_19_3_1.F... Compiling OFFSET_ccsdt_lambda2_19_3_1.F... Compiling ccsdt_lambda2_19_4.F... -Compiling ccsdt_lambda2_19_4_1.F... Compiling OFFSET_ccsdt_lambda2_19_4_1.F... +Compiling ccsdt_lambda2_19_4_1.F... Compiling ccsdt_lambda2_20.F... Compiling ccsdt_lambda2_20_1.F... Compiling OFFSET_ccsdt_lambda2_20_1.F... @@ -90258,8 +90294,8 @@ 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_1_1.F... Compiling eomccsdt_density1_5_13.F... Compiling eomccsdt_density1_5_1.F... Compiling eomccsdt_density1_5_2.F... @@ -90383,8 +90419,8 @@ Compiling alpha_1_2_2.F... Compiling alpha_1_2.F... Compiling alpha_1_3_1.F... -Compiling alpha_1_4_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... @@ -90414,8 +90450,8 @@ 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.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... @@ -90434,8 +90470,8 @@ Compiling alpha_2_3.F... Compiling alpha_2_4_1_1.F... Compiling alpha_2_4_1.F... -Compiling alpha_2_5_10_1_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... @@ -90480,8 +90516,8 @@ 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_2_1.F... Compiling alpha_2_5_4.F... Compiling alpha_2_5_5_1.F... Compiling alpha_2_5_5_2.F... @@ -90491,8 +90527,8 @@ Compiling alpha_2_5_7_1.F... Compiling alpha_2_5_7.F... Compiling alpha_2_5_8_1.F... -Compiling alpha_2_5_9_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... @@ -90516,10 +90552,10 @@ 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.F... +Compiling alpha_2_7_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... @@ -90554,8 +90590,8 @@ 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_1_1.F... Compiling alpha_2_8_7.F... Compiling alpha_2_8_8_1_1.F... Compiling alpha_2_8_8_1.F... @@ -90579,11 +90615,11 @@ 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_4_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_3_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... @@ -90614,8 +90650,8 @@ 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_1_3_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... @@ -90629,8 +90665,8 @@ 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_5_8_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... @@ -90648,8 +90684,8 @@ 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_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... @@ -90667,8 +90703,8 @@ 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.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' @@ -90764,9 +90800,6 @@ Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... Compiling tce_mrcc_mo2e.F... -Compiling tce_mrcc_ao2e.F... -Compiling tce_subnxtask.F... -Compiling tce_mrcc_sublock.c... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -90775,7 +90808,10 @@ 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_ao2e.F... +Compiling tce_subnxtask.F... Compiling eaf_mrcc.F... +Compiling tce_mrcc_sublock.c... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -90798,18 +90834,18 @@ | 1 Warning: Missing actual argument for argument '_formal_7' at (1) Compiling tce_t3ac_offset.F... -Compiling tce_t4ac_offset.F... tce_subnxtask.F:85:72: 85 | end | ^ Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_mrcc_refs_sym.F... tce_subnxtask.F:1:32: 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here +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... @@ -90819,6 +90855,16 @@ Compiling tce_mrcc_gacp.F... Compiling tce_mrcc_daxfile.F... Compiling tce_mrcc_diis_tidy.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 tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -90840,28 +90886,18 @@ Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.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 -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 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/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_create_cas1.F... Compiling tce_mrcc_diis_new.F... +Compiling tce_mrcc_create_cas1.F... Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.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 +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/tce/mrcc/ccsd' tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -91040,20 +91076,12 @@ 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_input.F... Compiling bq_main.F... Compiling bq_force.F... Compiling bq_checksum.F... -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)). bq_rtdb.F:109:50: 102 | if(.not. rtdb_put(irtdb,tag,mt_int,1,ncent)) @@ -91062,6 +91090,14 @@ 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 @@ -91078,11 +91114,11 @@ Compiling mm_bond.F... Compiling mm_bond_coords.F... Compiling mm_link.F... -Compiling mm_vdw_coords.F... Compiling mm_geom.F... -Compiling mm_bq.F... Compiling mm_neb.F... +Compiling mm_vdw_coords.F... Compiling mm_cons.F... +Compiling mm_bq.F... mm_cons.F:68:29: 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) @@ -91091,6 +91127,14 @@ 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_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_neb.F:46:52: 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) @@ -91104,14 +91148,6 @@ 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) @@ -91182,26 +91218,22 @@ 1140 | 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: +mm_data.F:574:51: - 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: + 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: - 297 | integer i_i, i_j - | ^~~ -note: 'i_j' was declared here + 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:1651:72: 1651 | xij = br(1,i1)-br(1,i2) @@ -91242,6 +91274,26 @@ 1597 | integer i1, i2, i3, i4 | ^~ note: 'i4' 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 @@ -91292,22 +91344,6 @@ 1226 | integer i1, i2, i3 | ^~ note: 'i3' 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 @@ -91632,29 +91668,30 @@ Compiling dimqm_input.F... Compiling dimqm_prep.F... Compiling dimqm_main.F... -Compiling dimqm_f2d.F... Compiling dimqm_polarizability.F... Compiling dimqm_iterative.F... +Compiling dimqm_f2d.F... Compiling qmr_real.F... -Compiling matvecReal.F... Compiling qmr_complex.F... -Compiling matvecComplex.F... +Compiling matvecReal.F... Compiling dimqm_EqmE.F... -qmr_complex.F:215:41: +Compiling matvecComplex.F... +dimpar_input.F:265:38: - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 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)). -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 + 265 | $ mt_int, 1, iexp)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(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)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -91684,11 +91721,26 @@ 244 | $ call errquit("dimqm_main: can't free l_muold", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +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_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)) @@ -91697,6 +91749,7 @@ 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)). +Compiling pphilo.F... dimqm_prep.F:68:63: 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) @@ -91713,14 +91766,6 @@ 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)). -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)). Compiling t2.F... matvecReal.F:59:62: @@ -91729,21 +91774,15 @@ 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)). -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)). -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)) @@ -91752,9 +91791,6 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -Compiling dimqm_indDipoles.F... -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... @@ -91767,6 +91803,9 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... +Compiling qmr_seed_complex.F... +Compiling seeded_qmr_complex.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -91775,6 +91814,38 @@ 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) +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)). +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)). +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)). dimqm_addop.F:333:48: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -91823,32 +91894,6 @@ 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) -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_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... Compiling dimqm_broadcast.F... dimqm_lclfld.F:199:21: @@ -91858,18 +91903,24 @@ 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 CubicSpline.F... -Compiling qmr_seed_complex.F... -seeded_qmr_real.F:121:38: +qmr_seed_complex.F:202:36: - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 + 199 | $ mt_dcpl, 1, sinn)) + | 2 ...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 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 CubicSpline.F... Compiling dim_fock_xc.F... -Compiling dim_getv.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -91893,22 +91944,7 @@ 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)). -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... Compiling dim_tabcd.F... dimqm_broadcast.F:33:32: @@ -91918,11 +91954,17 @@ 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)). +Compiling dim_eval_fnl.F... +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... +Compiling dim_grid_quadv0b.F... +Compiling dimqm_seeding.F... dim_getv.F:107:72: 107 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] +Compiling dimqm_rohf.F... dim_getv.F:78:24: 78 | double precision time1_xc,time2_xc @@ -91938,22 +91980,7 @@ 78 | double precision time1_xc,time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here -Compiling dim_eval_fnl.F... -Compiling dim_grid_quadv0.F... -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... -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)). dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -91967,6 +91994,15 @@ 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) +Compiling dimqm_addop_uhf.F... +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)) @@ -92050,8 +92086,16 @@ 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... +Compiling task_fcidump.F... +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)). task_fcidump.F:78:11: 50 | if (.not. rtdb_get(rtdb, 'fcidump:mos', mt_log, 1, molecorb)) @@ -92068,14 +92112,6 @@ 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 @@ -92086,18 +92122,16 @@ 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 gwmol.F... Compiling ga_chol_inv_seq.F... +Compiling gwmol.F... Compiling gw_input.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... +Compiling gw_donewton.F... gw_defaults.F:29:46: 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. @@ -92106,6 +92140,8 @@ 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)). +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.)) @@ -92147,15 +92183,24 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling gw_cdgw_graph.F... -gw_cdgw_graph.F:200:32: +Compiling gw_analytic.F... +Compiling gw_analytic_newton.F... +gw_init.F:86:56: - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 + 83 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) + | 2 ...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 + 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)). -Compiling gw_analytic.F... +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:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -92171,24 +92216,49 @@ 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)). -gw_init.F:86:56: +Compiling gw_analytic_graph.F... +gw_analytic_newton.F:101:28: - 83 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) - | 2 + 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 ...... - 86 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) - | 1 + 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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' +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)). -gw_init.F:333:34: +gw_cdgw_newton.F:212:72: - 168 | call int_init(pars%rtdb, 1, cd_bas_han) - | 2 + 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_analytic_graph.F:141:32: + + 128 | call ga_brdcst(1038,converged,logs,0) + | 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) -Compiling gw_analytic_graph.F... -Compiling gw_analytic_newton.F... + 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)) @@ -92209,44 +92279,10 @@ 35 | double precision timer, timer2, rms3(3), const, nspace | ^~~~~~ note: 'nspace' was declared here -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 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/gwmol' -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_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)). Compiling gw_ri_init.F... Compiling gw_invdiag.F... -Compiling gw_tools.F... Compiling gw_analytic_wmn.F... +Compiling gw_tools.F... Compiling gw_analytic_sigmac.F... Compiling gw_analytic_addrpa.F... Compiling gw_analytic_ovscale.F... @@ -92310,16 +92346,6 @@ 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 @@ -92330,6 +92356,16 @@ 31 | integer g_3ceris,shlo,shhi,offset,ld | ^~~~~~ note: 'offset' 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 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 @@ -92341,26 +92377,18 @@ 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 bse_input.F... Compiling bsemol.F... -Compiling bse_init.F... +Compiling bse_input.F... Compiling bse_analytic.F... -Compiling bse_davidson.F... +Compiling bse_init.F... Compiling bse_defaults.F... +Compiling bse_finalize.F... +Compiling bse_davidson.F... Compiling bse_lanczos.F... Compiling bse_ri_init.F... -Compiling bse_finalize.F... Compiling bse_wmn.F... Compiling bse_analytic_cis.F... Compiling bse_analytic_tda.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_defaults.F:21:47: 12 | ok = rtdb_put(rtdb,'bse:analytic',mt_log,1,.true.) .and. @@ -92370,18 +92398,33 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). 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)). +Compiling bse_get_eia.F... Compiling bse_puteris.F... -bse_ri_init.F:178:72: +Compiling bse_davidson_diagonal.F... +bse_init.F:107:57: - 178 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -bse_ri_init.F:29:34: + 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: - 29 | integer g_3ceris,shlo,shhi,offset,ld,g_tmp - | ^~~~~~ -note: 'offset' was declared here -Compiling bse_get_eia.F... + 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_davidson.F:128:31: 94 | call ga_set_data(g_x,2,(/npoles,ntrials/),mt_dbl) @@ -92414,28 +92457,21 @@ 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)). -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... Compiling bse_davidson_newvecs.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_residual.F... Compiling bse_s2.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/bsemol' @@ -92469,28 +92505,28 @@ 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 ydot.F... Compiling ycopy.F... +Compiling ydot.F... Compiling ygemm.F... Compiling ygemv.F... Compiling iyamax.F... -Compiling ygesvd.F... Compiling ygesv.F... -Compiling yaxpy.F... -Compiling yspsvx.F... +Compiling ygesvd.F... Compiling yposv.F... +Compiling yspsvx.F... +Compiling yaxpy.F... Compiling ysyev.F... Compiling ysyevd.F... Compiling ysyevx.F... -Compiling yrot.F... Compiling yger.F... -Compiling yswap.F... +Compiling yrot.F... Compiling ylaset.F... -Compiling ygebak.F... +Compiling yswap.F... Compiling ygebal.F... -Compiling ylacpy.F... Compiling ynrm2.F... Compiling ylascl.F... +Compiling ygebak.F... +Compiling ylacpy.F... Compiling ylange.F... Compiling ytrevc.F... Compiling yhseqr.F... @@ -92509,13 +92545,13 @@ Compiling ygels.F... Compiling ygelss.F... Compiling ygtsv.F... -Compiling ypftri.F... Compiling ypftrf.F... +Compiling ypftri.F... Compiling ytfsm.F... Compiling ygetrf.F... Compiling ygetri.F... -Compiling ygetrs.F... Compiling ifily.F... +Compiling ygetrs.F... Compiling jscal.F... Compiling jaxpy.F... Compiling jgemm.F... @@ -92526,15 +92562,15 @@ Compiling jgesvd.F... Compiling jgeev.F... Compiling jgetrs.F... -Compiling jgetrf.F... Compiling jlacpy.F... +Compiling jgetrf.F... Compiling ysfrk.F... Compiling ysysv.F... Compiling ysytrf.F... Compiling ysytrs.F... +Compiling ysymm.F... Compiling ysymv.F... Compiling ysyr2k.F... -Compiling ysymm.F... Compiling ytrmm.F... Compiling ytrtri.F... Compiling jlacp2.F... @@ -92542,8 +92578,8 @@ Compiling jsyrk.F... Compiling jsysv.F... Compiling jsytrf.F... -Compiling ystein.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' @@ -92578,14 +92614,25 @@ Compiling util_date.c... Compiling ga_iter_diag.F... Compiling ga_maxelt.F... -Compiling nga_idamax.F... Compiling ga_pcg_min.F... +Compiling nga_idamax.F... Compiling ga_orth_vec.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_get_diag.F... Compiling ga_screen.F... +Compiling fortchar.c... +Compiling seq_output.F... ga_iter_diag.F:377:72: 377 | end @@ -92596,20 +92643,16 @@ 83 | logical converged | ^~~~~~~~~ note: 'converged' was declared here -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_get_diag.F... -Compiling seq_output.F... -Compiling fortchar.c... Compiling ga_mat2col.F... Compiling util_ch_brd.F... Compiling two_ind_trn.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_pname.F... Compiling util_module_avail.F... Compiling util_version.F... @@ -92623,14 +92666,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mk_fit_xf.F... -fortchar.c: In function 'fcrcv_': -Compiling int_2c_ga.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]; - | ^~~~~~~ util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -92639,13 +92674,24 @@ 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 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_file_copy.c... Compiling util_rtdb_speak.F... +Compiling util_file_copy.c... Compiling util_file_unlink.c... +Compiling util_system.c... +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... mk_fit_xf.F:95:10: 95 | If (Type .eq. 1) then @@ -92666,27 +92712,7 @@ 61 | Logical Status, DoSplit | ^~~~~~~ note: 'dosplit' was declared here -Compiling util_system.c... -Compiling util_sleep.c... Compiling util_rtdb_state.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 ecce_print.c... -Compiling util_job.F... -Compiling util_getenv.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)). util_system.c: In function 'util_system_': util_system.c:22:12: warning: unused variable 'Siginit' [-Wunused-variable] 22 | void (*Siginit)(); @@ -92694,12 +92720,22 @@ util_system.c:21:9: warning: unused variable 'i' [-Wunused-variable] 21 | int i; | ^ +Compiling ecce_print.c... +Compiling util_getenv.F... +Compiling util_job.F... Compiling util_md.F... -Compiling ga_normf.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 nw_inp_from_file.F... Compiling movecs_ecce.F... Compiling get_density.F... Compiling moeig_read.F... @@ -92711,6 +92747,14 @@ 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)). +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:46:72: 46 | end @@ -92721,26 +92765,6 @@ 1 | logical function nw_inp_from_character(rtdb, string) | ^ note: '__result_nw_inp_from_characte' was declared here -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)). -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... -Compiling freeze_input.F... -Compiling ga_lkain_ext.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -92773,6 +92797,18 @@ 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_debug.c... +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)). +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 @@ -92794,8 +92830,6 @@ Compiling util_ga_test.F... Compiling util.c... Compiling util_patch_test.F... -Compiling util_ndim_test.F... -Compiling util_perf_test.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -92876,8 +92910,26 @@ 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_ndim_test.F... +Compiling util_perf_test.F... Compiling util_test_lu.F... 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)). util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -92942,22 +92994,6 @@ 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)). util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -93031,9 +93067,8 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). Compiling util_dra_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... Compiling util_eaf_test.F... +Compiling util_sf_test.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -93058,7 +93093,41 @@ 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 ga_lkain_2cpl3.F... Compiling util_io.F... +Compiling util_xyz.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -93091,45 +93160,15 @@ 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_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)). 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... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -93140,22 +93179,6 @@ 602 | logical debug1 | ^~~~~~ note: 'debug1' was declared here -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... -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... -Making all in md5 -make[3]: Entering 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' util_md.F:852:72: 852 | b=a(i,k) @@ -93176,7 +93199,29 @@ 824 | integer idim,i,j,k,l,m | ^ note: 'k' 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' +Compiling ga_matpow.F... +Compiling mabyte_fill.F... +Compiling ga_it_lsolve.F... +Compiling ga_it_orth.F... +Compiling util_pack.F... +Compiling ga_orthog.F... +Compiling util_jacobi.F... Compiling md5wrap.c... +Compiling ga_accback.c... +Compiling ga_asymmetr.c... 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); @@ -93185,19 +93230,6 @@ 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_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... -Compiling ga_accback.c... -Compiling ga_asymmetr.c... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -93206,8 +93238,13 @@ 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-mpich/src/util/md5' +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 util_gnxtval.c... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.0/build-mpich/src/util/md5' +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, @@ -93226,23 +93263,22 @@ 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... nxtask.F:125:72: 125 | end | ^ Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -Compiling util_eri_cholesky.F... nxtask.F:36:30: 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here Compiling util_test_cholesky.F... -Compiling util_sillysort.F... nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +Compiling util_sillysort.F... Compiling util_talker.c... util_mirror.F:24:23: @@ -93252,17 +93288,6 @@ 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); - | ~~~~~~~~~~~~~~ ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -93313,6 +93338,17 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +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 @@ -96761,7 +96797,7 @@ 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.880869 +Could not open file: tce_mrcc_sublock.F.823936 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 @@ -96938,1221 +96974,7 @@ 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! -[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! - R. Little[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(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffcf2d0bcc, argv=0xffffcf2d0bc0) 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=0xffffce9dfbfc, argv=0xffffce9dfbf0) 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(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff98a9d6c, argv=0xfffff98a9d60) 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=0xfffff5a13e4c, argv=0xfffff5a13e40) 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=0xffffcbecf6ac, argv=0xffffcbecf6a0) 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(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd9939d6c, argv=0xffffd9939d60) 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(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc8d89a2c, argv=0xffffc8d89a20) 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(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd7accafc, argv=0xffffd7accaf0) 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(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd4d386ec, argv=0xffffd4d386e0) 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(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd45e023c, argv=0xffffd45e0230) 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=0xfffffc83b4dc, argv=0xfffffc83b4d0) 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=0xfffff04339ec, argv=0xfffff04339e0) 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=0xffffc2e5985c, argv=0xffffc2e59850) 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=0xffffdbac8c3c, argv=0xffffdbac8c30) 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(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff964fb0c, argv=0xfffff964fb00) 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(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdb32a30c, argv=0xffffdb32a300) 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(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffe8a273c, argv=0xfffffe8a2730) 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=0xffffeadf203c, argv=0xffffeadf2030) 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(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc414d47c, argv=0xffffc414d470) 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(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdef0861c, argv=0xffffdef08610) 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(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffcac0971c, argv=0xffffcac09710) 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(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd5d34cac, argv=0xffffd5d34ca0) 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(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdb42318c, argv=0xffffdb423180) 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(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff5a26cfc, argv=0xfffff5a26cf0) 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(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd65df66c, argv=0xffffd65df660) 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(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe4805fac, argv=0xffffe4805fa0) 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(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffef92425c, argv=0xffffef924250) 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(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd521f86c, argv=0xffffd521f860) 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(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff917e4bc, argv=0xfffff917e4b0) 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(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd239cd4c, argv=0xffffd239cd40) 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=0xffffc424ac8c, argv=0xffffc424ac80) 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(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd69b59dc, argv=0xffffd69b59d0) 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(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc6815bbc, argv=0xffffc6815bb0) 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(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe0cd716c, argv=0xffffe0cd7160) 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=0xfffff3abf3bc, argv=0xfffff3abf3b0) 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(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffec2047ec, argv=0xffffec2047e0) 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(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff819cf7c, argv=0xfffff819cf70) 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(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffecc1a1ec, argv=0xffffecc1a1e0) 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(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd1d0e89c, argv=0xffffd1d0e890) 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(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe9f8eb5c, argv=0xffffe9f8eb50) 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(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe9f1635c, argv=0xffffe9f16350) 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(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffd7f3afc, argv=0xfffffd7f3af0) 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(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc4d2e8cc, argv=0xffffc4d2e8c0) 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(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc3ac00fc, argv=0xffffc3ac00f0) 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(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd398f03c, argv=0xffffd398f030) 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(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdfa7031c, argv=0xffffdfa70310) 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' +dh: command-omitted: The call to "debian/rules override_dh_auto_test" was omitted due to "DEB_BUILD_OPTIONS=nocheck" create-stamp debian/debhelper-build-stamp dh_prep dh_installdirs @@ -98195,12 +97017,12 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.3.0' dh_md5sums dh_builddeb -dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-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-mpich' in '../nwchem-mpich_7.3.0-1_arm64.deb'. -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-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' in '../nwchem_7.3.0-1_all.deb'. +dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.3.0-1_arm64.deb'. +dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_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) @@ -98208,12 +97030,14 @@ 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/2146043/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2146043/tmp/hooks/B01_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/3396145 and its subdirectories -I: Current time: Mon Nov 3 07:06:46 -12 2025 -I: pbuilder-time-stamp: 1762196806 +I: removing directory /srv/workspace/pbuilder/2146043 and its subdirectories +I: Current time: Mon Dec 7 17:24:46 +14 2026 +I: pbuilder-time-stamp: 1796613886