Diff of the two buildlogs: -- --- b1/build.log 2025-08-02 16:42:03.559069301 +0000 +++ b2/build.log 2025-08-02 18:36:53.597059155 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Fri Sep 4 08:46:58 -12 2026 -I: pbuilder-time-stamp: 1788554818 +I: Current time: Sun Aug 3 06:42:08 +14 2025 +I: pbuilder-time-stamp: 1754152928 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -30,51 +30,83 @@ dpkg-source: info: applying 32bit_overflow_n2_ccsd_2824153.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/489827/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1572361/tmp/hooks/D01_modify_environment starting +debug: Running on infom01-amd64. +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 Aug 2 16:42 /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/1572361/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1572361/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='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=16 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='amd64' + 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]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='2bb958f32a0b4031ac1e6b0b67d74cc6' - 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='489827' - PS1='# ' - PS2='> ' + INVOCATION_ID=64a00b7ac80e44b4b380599925ec0a5d + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-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=1572361 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.wikNPiJq/pbuilderrc_ccif --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.wikNPiJq/b1 --logfile b1/build.log nwchem_7.2.3-10.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' + 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.wikNPiJq/pbuilderrc_I125 --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.wikNPiJq/b2 --logfile b2/build.log nwchem_7.2.3-10.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' I: uname -a - Linux infom02-amd64 6.12.33+deb12-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.33-1~bpo12+1 (2025-07-09) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-37-cloud-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.140-1 (2025-05-22) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 May 12 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/489827/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 12 19:25 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1572361/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -292,7 +324,7 @@ Get: 144 http://deb.debian.org/debian unstable/main amd64 python3.13-dev amd64 3.13.5-2 [504 kB] Get: 145 http://deb.debian.org/debian unstable/main amd64 python3-dev amd64 3.13.5-1 [26.1 kB] Get: 146 http://deb.debian.org/debian unstable/main amd64 libscalapack-mpich-dev amd64 2.2.2-1 [11.1 kB] -Fetched 150 MB in 5s (31.8 MB/s) +Fetched 150 MB in 3s (45.5 MB/s) Preconfiguring packages ... Selecting previously unselected package libexpat1:amd64. (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 ... 19850 files and directories currently installed.) @@ -770,8 +802,8 @@ Setting up tzdata (2025b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri Sep 4 20:51:36 UTC 2026. -Universal Time is now: Fri Sep 4 20:51:36 UTC 2026. +Local time is now: Sat Aug 2 16:43:37 UTC 2025. +Universal Time is now: Sat Aug 2 16:43:37 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -921,7 +953,11 @@ fakeroot is already the newest version (1.37.1.2-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/nwchem-7.2.3/ && 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_7.2.3-10_source.changes +I: user script /srv/workspace/pbuilder/1572361/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/1572361/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/nwchem-7.2.3/ && 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_7.2.3-10_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.3-10 dpkg-buildpackage: info: source distribution unstable @@ -934,7 +970,7 @@ make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' rm -rf /build/reproducible-path/nwchem-7.2.3/pristine-src /build/reproducible-path/nwchem-7.2.3/build-mpich /build/reproducible-path/nwchem-7.2.3/build-openmpi dh_testdir -(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 16 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 12 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" @@ -945,24 +981,24 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input 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/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "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" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +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" >> 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" >> nwchem_config.h echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG @@ -9100,7 +9136,7 @@ rm -f util/util_version.F rm -f mpi_include.txt ga_cppflags.txt ga_ldflags.txt ga_use_scalapack.txt oblas_ompcheck_done.txt make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src' -(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 16 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 12 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc/prog' @@ -9169,17 +9205,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX64; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ - (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 16 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 12 nwchem_config); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 16 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 12 64_to_32) ; \ find ${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \ find ${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \ fi; \ - (cd ${NWCHEM_TOP}/src && make -j 16); \ - (cd ${NWCHEM_TOP}/src/util && make -j 16); \ - (cd ${NWCHEM_TOP}/src && make -j 16 link); \ + (cd ${NWCHEM_TOP}/src && make -j 12); \ + (cd ${NWCHEM_TOP}/src/util && make -j 12); \ + (cd ${NWCHEM_TOP}/src && make -j 12 link); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 16 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 12 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX64/nwchem ${NWCHEM_TOP}/bin/LINUX64/nwchem.${mpi_flavor}; \ done @@ -9197,21 +9233,21 @@ `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 smd_input 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/$routine/g stub.skeleton >> ../stubs.F ; \ done -for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done -cat util_module_avail_F.end >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo "NW_MODULE_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" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -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 @@ -9234,23 +9270,23 @@ 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 -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG 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 smd_input 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 for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> 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_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" >> nwchem_config.h echo NWints analyz atomscf bq 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 echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h -echo -lnwints -lanalyze -lguess -lbq -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 corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h +echo -lnwints -lanalyze -lguess -lbq -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 >> NWCHEM_CONFIG @@ -9272,9 +9308,9 @@ test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64 Making libraries in include +make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/include' test -d /build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64 ./util/util_nwchem_version.bash -make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/include' for dir in include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons 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 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-openmpi/src/$dir ; \ (cd /build/reproducible-path/nwchem-7.2.3/build-openmpi/src/$dir; make SKIP_COMPILERS=1 include_stamp) ; \ @@ -10755,8 +10791,8 @@ Compiling bas_contrib.F... Compiling bas_checksum.F... Compiling basisP.F... -Compiling bas_blasP.F... Compiling bas_blas.F... +Compiling bas_blasP.F... Compiling bas_vec_info.F... bas_checksum.F:45:43: @@ -10796,14 +10832,13 @@ Compiling geom_input2.F... Compiling geom_3d.F... Compiling geom_2d.F... -Compiling geom_1d.F... Compiling geom_numcore.F... +Compiling geom_1d.F... Compiling geom_checksum.F... Compiling geom_print_ecce.F... Compiling geom_freeze.F... Compiling geom_fragment.F... Compiling geom_getsym.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' geom_freeze.F:54:49: 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then @@ -10828,7 +10863,7 @@ 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling geom_hnd.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -10845,21 +10880,7 @@ 746 | 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_hnd.F:4628:12: - - 4627 | 120 DO 260 NR=1,N2 - | 2 - 4628 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -geom_hnd.F:5062:40: - - 5062 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5141 | 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)). +Compiling geom_hnd.F... geom.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -10884,6 +10905,21 @@ 3367 | 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:4628:12: + + 4627 | 120 DO 260 NR=1,N2 + | 2 + 4628 | IK=IA(NR+1)+NR + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +geom_hnd.F:5062:40: + + 5062 | 20 if (parallel) call ga_brdcst(323, status, + | 1 +...... + 5141 | 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)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock @@ -10998,15 +11034,22 @@ Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' -Compiling rtdb_f2c.c... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling rtdb.c... +Compiling rtdb_f2c.c... Compiling rtdb_seq.c... Compiling context.c... Compiling context_f2c.c... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] 135 | static void context_print() | ^~~~~~~~~~~~~ +rtdb_seq.c: In function 'ma_print': +rtdb_seq.c:137:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 137 | nprint += fprintf(file, "%d ", ((Integer *) p)[i]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld rtdb.c: In function 'rtdb_broadcast': rtdb.c:91:11: warning: unused variable 'type' [-Wunused-variable] 91 | Integer type = msg_type; @@ -11019,13 +11062,6 @@ rtdb.h:145:38: note: previously declared as an array 'char[36]' 145 | extern int rtdb_getfname(const int, char [36]); | ^~~~~~~~~ -rtdb_seq.c: In function 'ma_print': -rtdb_seq.c:137:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 137 | nprint += fprintf(file, "%d ", ((Integer *) p)[i]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld rtdb_seq.c: At top level: rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] 1192 | char* fname) @@ -11065,24 +11101,20 @@ Compiling task.F... Compiling task_input.F... Compiling task_shell_input.F... -Compiling task_num_grad.F... -Compiling task_vscf.F... -Compiling task_dntmc.F... -Compiling task_property.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_dynamics.F:94:61: +task_thermo.F:80:61: - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_et.F:46:57: @@ -11093,6 +11125,14 @@ 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_freq.F:131:58: + + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -11149,34 +11189,6 @@ 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_jefftce.F... -Compiling task_bsse.F... -task.F:180:50: - - 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 -...... - 582 | 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_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_ncc.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)). -Compiling task_rfcf.F... task_gradient.F:560:50: 320 | $ numerical)) numerical = .false. @@ -11193,6 +11205,30 @@ 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.F:180:50: + + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 +...... + 582 | 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_num_grad.F... +task_optimize.F:160:63: + + 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 160 | 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_vscf.F... +Compiling task_property.F... +Compiling task_dntmc.F... +Compiling task_bsse.F... +Compiling task_jefftce.F... +Compiling task_ncc.F... +Compiling task_rfcf.F... Compiling task_gwmol.F... task_vscf.F:98:52: @@ -11250,14 +11286,14 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_optimize.F:160:63: +task_dntmc.F:77:61: - 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 160 | 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)). + 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_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -11319,16 +11355,6 @@ Compiling sym_map.F... Compiling sym_nwc.F... Compiling sym_apply_op.F... -Compiling sym_get_cart.F... -Compiling sym_grp_name.F... -Compiling sym_cent_map.F... -Compiling sym_ap_cart.F... -Compiling sym_ops_get.F... -Compiling sym_op_get.F... -Compiling sym_num_ops.F... -Compiling sym_pr_all.F... -Compiling sym_geom_prj.F... -Compiling cross_prod.F... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -11339,6 +11365,16 @@ 32 | integer iop,lgth,unitf,print_level,i,j | ^ note: 'lgth' was declared here +Compiling sym_get_cart.F... +Compiling sym_grp_name.F... +Compiling sym_ap_cart.F... +Compiling sym_cent_map.F... +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 sym_pr_ops.F... Compiling deter3.F... @@ -11353,8 +11389,8 @@ Compiling sym_g_sym.F... Compiling wrcell.F... Compiling dctr.f... -Compiling sym_abelian.F... Compiling sym_irrepname.F... +Compiling sym_abelian.F... Compiling sym_mol.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/symmetry' sym_mo_adapt.F:324:30: @@ -11385,19 +11421,27 @@ Compiling print_center.F... Compiling util_flush.F... Compiling util_sgroup.F... -Compiling util_date.c... Compiling util_host.c... +Compiling util_date.c... Compiling input_echo.F... Compiling util_transpose.F... Compiling ga_iter_diag.F... Compiling ga_maxelt.F... Compiling nga_idamax.F... Compiling ga_pcg_min.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 line_search.F... Compiling ga_orth_vec.F... Compiling ga_ran_fill.F... -Compiling ga_list.F... Compiling ga_mix.F... +Compiling ga_list.F... Compiling ga_it_proj.F... Compiling ga_screen.F... Compiling ga_get_diag.F... @@ -11411,13 +11455,6 @@ | 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... -Compiling two_ind_trn.F... -Compiling util_pname.F... -Compiling sread.F... -Compiling swrite.F... -Compiling banner.f... fortchar.c: In function 'fcrcv_': fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); @@ -11425,17 +11462,18 @@ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ +Compiling ga_mat2col.F... +Compiling util_ch_brd.F... +Compiling two_ind_trn.F... +Compiling util_pname.F... +Compiling sread.F... +Compiling swrite.F... +Compiling banner.f... +cp util_v_stub.F util_version.F Compiling util_print.F... Compiling util_module_avail.F... -swrite.F:17:62: - - 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) - | 1 -...... - 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -cp util_v_stub.F util_version.F +Compiling util_nwchem_version.F... +Compiling util_ga_version.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -11444,12 +11482,18 @@ 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_nwchem_version.F... -Compiling util_ga_version.F... Compiling util_nwchem_paper.F... +swrite.F:17:62: + + 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) + | 1 +...... + 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +Compiling util_nwchem_srcdir.F... Compiling utilc_nwchem_srcdir.c... Compiling mk_fit_xf.F... -Compiling util_nwchem_srcdir.F... Compiling int_2c_ga.F... Compiling ma_solve.F... Compiling ga_local_mdot.F... @@ -11458,37 +11502,26 @@ Compiling gather.f... Compiling scatter.f... Compiling ga_trace_dg.F... -Compiling util_legal.F... Compiling lcopy.f... +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling util_legal.F... Compiling util_file_name.F... Compiling util_io_unit.F... Compiling util_speak.c... -Compiling util_file_copy.c... Compiling util_rtdb_speak.F... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util_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... -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_random.F... -Compiling util_getenv.F... -Compiling util_job.F... util_file_copy.c: In function 'util_file_parallel_copy': util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; @@ -11496,6 +11529,9 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | 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... @@ -11503,20 +11539,14 @@ Compiling util_md_sockets.c... Compiling dgewr.F... Compiling atoi.F... -Compiling util_wall_remain.c... Compiling indint.F... +Compiling util_wall_remain.c... Compiling ga_normf.F... Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... Compiling get_density.F... -Compiling moeig_read.F... -Compiling util_debug.c... -Compiling util_erf.F... -Compiling util_cflush.c... -Compiling util_length_scale.F... -Compiling util_ascii_plot.F... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -11525,6 +11555,8 @@ 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... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11533,18 +11565,7 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ga_it2.F... -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)). -Compiling ma_print.F... -Compiling freeze_input.F... +Compiling util_erf.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -11553,6 +11574,7 @@ 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling util_cflush.c... util_md.F:184:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -11577,8 +11599,15 @@ 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 ga_extra.F... -Compiling util_test.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 util_ascii_plot.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -11587,12 +11616,17 @@ 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling util_length_scale.F... +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... Compiling util_patch_test.F... Compiling util_ndim_test.F... -Compiling util_perf_test.F... -Compiling util_test_lu.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -11601,78 +11635,10 @@ 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_perf_test.F... +Compiling util_test_lu.F... Compiling util_test_eig.F... Compiling util_dra_test.F... -Compiling util_sf_test.F... -Compiling util_eaf_test.F... -Compiling ga_lkain_2cpl3.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_io.F... -Compiling util_xyz.F... -Compiling util_ma.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -11745,7 +11711,6 @@ 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling util_mpinap.c... ga_it2.F:1324:60: 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -11754,8 +11719,97 @@ 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 ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... +Compiling util_eaf_test.F... +Compiling util_sf_test.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 ga_lkain_2cpl3.F... +util_dra_test.F:101:38: + + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 +...... + 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:18: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:26: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -11828,31 +11882,6 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:18: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:26: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_nwsort.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -11869,31 +11898,7 @@ 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_mygabcast.c... -ga_lkain_2cpl3.F:111:34: - - 95 | & converge_precond)) - | 2 -...... - 111 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ga_lkain_2cpl3.F:1259:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1259 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1275:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1275 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling util_io.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -11902,14 +11907,6 @@ 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)). -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) util_eaf_test.F:371:38: 191 | $ buf(1), buf_sz)) @@ -11934,8 +11931,43 @@ 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_getppn.c... -Compiling util_units.F... +Compiling util_xyz.F... +Compiling util_ma.F... +Compiling util_mpinap.c... +Compiling ga_lkain_2cpl3_ext.F... +Compiling util_dgeev.F... +ga_lkain_2cpl3.F:111:34: + + 95 | & converge_precond)) + | 2 +...... + 111 | & acc)) acc = 1d-4*tol + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ga_lkain_2cpl3.F:1259:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1259 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1275:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1275 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1301:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1301 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -11946,17 +11978,21 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here +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 util_fadvise.c... Compiling ga_conjg.F... Compiling nwmolden.F... Compiling ao_1prdm_read.F... Compiling ao_1prdm_write.F... Compiling util_strips.F... -Compiling util_mygop.F... Compiling util_poltensor.F... +Compiling util_mygop.F... Compiling util_isnan.c... Compiling util_blasthreads.F... Compiling util_gpu_affinity.F... @@ -11970,17 +12006,17 @@ Compiling erfc.c... Compiling linux_printaff.c... Compiling linux_setfpucw.c... -Making all in md5 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' +Making all in md5 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' Compiling util_version.F... Compiling util_scalapack_info.F... Compiling md5wrap.c... Compiling md5.c... +/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include > dependencies md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ -/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include > dependencies make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' ga_lkain_2cpl3_ext.F:5289:72: @@ -12032,11 +12068,9 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling ga_matpow.F... -Compiling dabssum.F... Compiling util_pack.F... +Compiling dabssum.F... Compiling dabsmax.F... Compiling dfill.F... Compiling ifill.f... @@ -12044,10 +12078,6 @@ Compiling zfill.f... Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... -Compiling ga_orthog.F... -Compiling idamin.f... -Compiling util_jacobi.F... -Compiling util_rsg.f... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12056,12 +12086,6 @@ 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)). -Compiling stpr_sjacobi.F... -Compiling util_memcpy.c... -Compiling ga_accback.c... -Compiling util_gnxtval.c... -Compiling ga_asymmetr.c... -Compiling nxtask.F... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -12072,8 +12096,24 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here -Compiling util_mirror.F... +Compiling ga_orthog.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o +Compiling idamin.f... +Compiling util_jacobi.F... +Compiling util_rsg.f... +Compiling stpr_sjacobi.F... +Compiling util_memcpy.c... +Compiling ga_accback.c... +Compiling ga_asymmetr.c... +Compiling util_gnxtval.c... +Compiling nxtask.F... +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a Compiling ga_copy_dz.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +Compiling util_mirror.F... Compiling dgami.f... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... @@ -12088,16 +12128,8 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] Compiling util_talker.c... -Compiling icopy.f... -Compiling dsum.f... -Compiling dgefa.f... -Compiling zsum.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) @@ -12106,6 +12138,9 @@ 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 icopy.f... +Compiling dsum.f... +Compiling dgefa.f... util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; @@ -12120,6 +12155,7 @@ 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH | ^ note: 'b2' was declared here +Compiling zsum.f... dgami.f:937:10: 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', @@ -12175,35 +12211,21 @@ (cd ./src/c; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/src/c' Compiling clustrfix.c... -Compiling pscale.c... Compiling mgscs.c... -Compiling clustrxx5.c... +Compiling pscale.c... Compiling clustrxx4.c... +Compiling clustrxx5.c... Compiling pstein4.c... -Compiling pstein5.c... Compiling peigs_dlasq1.c... Compiling b_ortho.c... +Compiling pstein5.c... Compiling chol_bcst.c... Compiling choleski9.c... Compiling ci_entry.c... -Compiling conjug22.c... -Compiling exit.c... -Compiling de_sym.c... -Compiling exit2.c... chol_bcst.c: In function 'chol_pipe_bcast': chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 97 | Integer *junk, k, isize; | ^~~~~ -clustrxx4.c: In function 'clustrinv4_': -clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 84 | DoublePrecision eps; - | ^~~ -clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~ -clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~~~ b_ortho.c: In function 'b_ortho': b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", @@ -12235,6 +12257,17 @@ | ~~ | | | Integer {aka long int} +clustrxx4.c: In function 'clustrinv4_': +clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 84 | DoublePrecision eps; + | ^~~ +clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~ +clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ +peigs_dlasq1.c: In function 'peigs_dlasq1': pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; @@ -12245,9 +12278,54 @@ pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~ +mgscs.c: In function 'mgscs': pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~~~~ +peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 33 | printf(" error in ylasq1 info = %d \n", *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 34 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ +clustrxx5.c: In function 'clustrinv5_': +clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~ +choleski9.c: In function 'sub_chol0': +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ pstein5.c: In function 'pstein5': pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", @@ -12289,7 +12367,6 @@ | ~~~~~~ | | | Integer {aka long int} -choleski9.c: In function 'sub_chol0': pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", | ~^ @@ -12300,12 +12377,6 @@ | ~~ | | | Integer {aka long int} -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", | ~^ @@ -12326,34 +12397,43 @@ | ~~~~~~~ | | | Integer {aka long int} -peigs_dlasq1.c: In function 'peigs_dlasq1': -peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 33 | printf(" error in ylasq1 info = %d \n", *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 34 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ -peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ +clustrfix.c: In function 'clustrfix_': +clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 139 | DoublePrecision eps, xj1, xj2; + | ^~~ +clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 134 | Integer me; + | ^~ +clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] + 128 | Integer j, num_cls, num_all_cls; + | ^~~~~~~~~~~ +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ ci_entry.c: In function 'ci_entry': ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); @@ -12367,7 +12447,6 @@ | | | | int Integer {aka long int} | %ld -clustrfix.c: In function 'clustrfix_': ci_entry.c: In function 'ci_entry_': ci_entry.c:231:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 231 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); @@ -12375,31 +12454,17 @@ | | | | int Integer {aka long int} | %ld -clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld +clustrfix.c: At top level: +clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] + 62 | static Integer clustr_check(c1, cn, imin, imax) + | ^~~~~~~~~~~~ ci_entry.c:254:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 254 | printf( "PeIGS: ci_entry_ :node %d : i < j \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld ci_entry.c: In function 'ci_size_': -clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld ci_entry.c:321:20: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~ @@ -12412,30 +12477,12 @@ | | | | int Integer {aka long int} | %ld -clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 139 | DoublePrecision eps, xj1, xj2; - | ^~~ -clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 134 | Integer me; - | ^~ ci_entry.c:321:68: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~~~~~~~ | | | | int Integer {aka long int} | %ld -clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] - 128 | Integer j, num_cls, num_all_cls; - | ^~~~~~~~~~~ -clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] - 127 | Integer jblk, nblk; - | ^~~~ ci_entry.c:335:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 335 | printf(" Peigs: ci_size_ node %d : Mapping problem\n", *me); | ~^ ~~~ @@ -12455,24 +12502,12 @@ | | | | int Integer {aka long int} | %ld -de_sym.c: In function 'un_load': ci_entry.c:402:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); | ~^ ~~~~~~~~~ | | | | int Integer {aka long int} | %ld -clustrfix.c: At top level: -mgscs.c: In function 'mgscs': -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] - 62 | static Integer clustr_check(c1, cn, imin, imax) - | ^~~~~~~~~~~~ ci_entry.c:402:60: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); | ~^ ~~~ @@ -12485,9 +12520,6 @@ | | | | int Integer {aka long int} | %ld -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ ci_entry.c:408:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 408 | printf(" Peigs: fil_mapvec_ node %d : 2nd argument is NULL i\n", *me); | ~^ ~~~ @@ -12554,10 +12586,6 @@ | | | | int Integer {aka long int} | %ld -clustrxx5.c: In function 'clustrinv5_': -clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~ ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((long unsigned int)k * 8)' must not be NULL [-Waddress] 444 | if ( mapvec + k == NULL ) { | ^~ @@ -12573,6 +12601,21 @@ | | | | int Integer {aka long int} | %ld +Compiling conjug22.c... +Compiling de_sym.c... +Compiling exit.c... +Compiling exit2.c... +de_sym.c: In function 'un_load': +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ +conjug22.c: In function 'lsl_conjugation2': +conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] + 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; + | ^~~~ +conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 94 | Integer i, me, nvecsA, nvecsB, linfo, id; + | ^~~~~ exit2.c: In function 'l_exit_': exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); @@ -12586,13 +12629,6 @@ | | | | int Integer {aka long int} | %ld -conjug22.c: In function 'lsl_conjugation2': -conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] - 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; - | ^~~~ -conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 94 | Integer i, me, nvecsA, nvecsB, linfo, id; - | ^~~~~ exit.c: In function 'g_exit2_': exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); @@ -12632,9 +12668,6 @@ Compiling lu_mxm2.c... Compiling mapdif.c... Compiling mapdif1.c... -Compiling matmax.c... -Compiling mdif2b.c... -Compiling mdiff1.c... mapdif.c: In function 'mapdif_': mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 77 | Integer me; @@ -12651,11 +12684,16 @@ inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ +Compiling matmax.c... +Compiling mdif2b.c... +Compiling mdiff1.c... Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... Compiling mgs5.c... Compiling mxm25.c... +Compiling mxm5x.c... +Compiling mxm88.c... memreq.c: In function 'memreq_': memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); @@ -12669,7 +12707,19 @@ | | | | int Integer {aka long int} | %ld -Compiling mxm5x.c... +memreq_f.c: In function 'fmemreq_': +memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; | ^~~~~~ @@ -12700,36 +12750,9 @@ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ -Compiling mxm88.c... Compiling mxm_ll1.c... -memreq_f.c: In function 'fmemreq_': -memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld Compiling onenorm.c... Compiling ortho.c... -Compiling pdspev_c.c... -Compiling pdspevx.c... -Compiling pdspgv_c.c... -Compiling pdspgvx.c... -Compiling pdsptri.c... -Compiling peigs_cmod.f... -Compiling pipe_fut.c... -Compiling pmmLSL.c... -Compiling pmmLUL.c... -Compiling pmmlsl2.c... -Compiling pxerbla.c... -Compiling qsort.c... -Compiling resid.c... ortho.c: In function 'ortho': ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", @@ -12761,6 +12784,12 @@ | ~~ | | | Integer {aka long int} +Compiling pdspev_c.c... +Compiling pdspevx.c... +Compiling pdspgv_c.c... +Compiling pdspgvx.c... +Compiling pdsptri.c... +Compiling peigs_cmod.f... pdspev_c.c: In function 'pdspev': pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); @@ -12829,7 +12858,14 @@ pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ +pdspevx.c: In function 'pdspevx': pdspgv_c.c: In function 'pdspgv': +pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 353 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -12870,128 +12906,6 @@ | ~~~~~~ | | | Integer {aka long int} -pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 229 | Integer i, j, k, isize, msize, me, nproc; - | ^~~~~ -pmmLUL.c: In function 'pmmLUL': -pmmLSL.c: In function 'pmmLSL': -pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ -pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ -pmmlsl2.c: In function 'pmmlsl2': -pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] - 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; - | ^~~~~~~ -pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 90 | Integer me, isize, indx, nvecsA, nvecsB; - | ^~~~~~ -pdsptri.c: In function 'pdsptri': -pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspevx.c: In function 'pdspevx': -pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 353 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld pdspevx.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -13012,6 +12926,26 @@ | ~~~~~~ | | | Integer {aka long int} +pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} pdspevx.c:455:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -13022,10 +12956,12 @@ | ~~ | | | Integer {aka long int} -pipe_fut.c: In function 'pipe_bcst_fut_col': -pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 85 | Integer *junk, *ptr, k, isize; - | ^~~~~ +pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspevx.c:455:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -13036,6 +12972,12 @@ | ~~~~~~ | | | Integer {aka long int} +pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspevx.c:482:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -13056,13 +12998,9 @@ | ~~~~~~ | | | Integer {aka long int} -pxerbla.c: In function 'pxerbla2_': -pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 229 | Integer i, j, k, isize, msize, me, nproc; + | ^~~~~ pdspevx.c:498:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 498 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); | ~^ ~~ @@ -13202,6 +13140,27 @@ | | | | int Integer {aka long int} | %ld +pdsptri.c: In function 'pdsptri': +pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); | ~^ ~~ @@ -13214,6 +13173,26 @@ | | | | int Integer {aka long int} | %ld +pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); | ~^ ~~ @@ -13226,18 +13205,75 @@ | | | | int Integer {aka long int} | %ld +pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld +pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld +pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +Compiling pipe_fut.c... +Compiling pmmLSL.c... +Compiling pmmLUL.c... +Compiling pmmlsl2.c... +Compiling pxerbla.c... +pipe_fut.c: In function 'pipe_bcst_fut_col': +pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 85 | Integer *junk, *ptr, k, isize; + | ^~~~~ +pmmLSL.c: In function 'pmmLSL': +pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ +pmmlsl2.c: In function 'pmmlsl2': +pmmLUL.c: In function 'pmmLUL': +pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ +pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; + | ^~~~~~~ +pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 90 | Integer me, isize, indx, nvecsA, nvecsB; + | ^~~~~~ +pxerbla.c: In function 'pxerbla2_': +pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling qsort.c... +Compiling resid.c... Compiling residual.c... Compiling sfnorm.c... Compiling shellsort.c... @@ -13247,12 +13283,8 @@ Compiling sort.c... Compiling sorteig.c... Compiling tred22.c... -Compiling tresid.c... -Compiling util.c... Compiling treesort3.c... -Compiling xerbla.c... -Compiling mapchk.c... -Compiling pdiff.c... +Compiling tresid.c... sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; @@ -13261,6 +13293,41 @@ sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ +soluf.c: In function 'upperUF_': +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ +treesort3.c: In function 'reduce_list3': +treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] + 109 | Integer *junk, k, num_indx; + | ^~~~ +tred22.c: In function 'tred2': +tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +tresid.c: In function 'tresid': +tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] + 118 | DoublePrecision t, derror, normA, ulp, dumb; + | ^~~~ +Compiling util.c... +Compiling xerbla.c... +Compiling mapchk.c... +Compiling pgexit.c... +Compiling pdiff.c... +Compiling reducemap.c... +Compiling pstebz10.c... +Compiling pstebz11.c... +Compiling inv_it4.c... +Compiling inv_it5.c... mapchk.c: In function 'mapchk_': mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] 59 | for (indx = 0; indx < *n; indx++ ) @@ -13268,10 +13335,6 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -soluf.c: In function 'upperUF_': -soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] - 91 | DoublePrecision safeulp; - | ^~~~~~~ xerbla.c: In function 'xerbla': xerbla.c:45:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 45 | fprintf(stdout, " processor %d \n", mxmynd_()); @@ -13289,78 +13352,6 @@ | ~~~~~ | | | Integer {aka long int} -tresid.c: In function 'tresid': -tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] - 118 | DoublePrecision t, derror, normA, ulp, dumb; - | ^~~~ -tred22.c: In function 'tred2': -tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -treesort3.c: In function 'reduce_list3': -treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] - 109 | Integer *junk, k, num_indx; - | ^~~~ -pdiff.c: In function 'pdiff': -pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdiff.c:131:58: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", - | ~^ - | | - | int - | %ld - 132 | msg1, msg2, me, last_proc ); - | ~~ - | | - | Integer {aka long int} -pdiff.c:131:65: warning: format '%d' expects argument of type 'int', but argument 6 has type 'Integer' {aka 'long int'} [-Wformat=] - 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", - | ~^ - | | - | int - | %ld - 132 | msg1, msg2, me, last_proc ); - | ~~~~~~~~~ - | | - | Integer {aka long int} -Compiling pgexit.c... -Compiling reducemap.c... -Compiling pstebz10.c... -Compiling pstebz11.c... -Compiling inv_it4.c... -Compiling inv_it3.c... -Compiling inv_it5.c... -Compiling peigs_tldlfact.c... -pgexit.c: In function 'pgexit': -pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -Compiling r_ritz.c... -inv_it4.c: In function 'inv_it4': -Compiling clustrf5.c... -inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 78 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] - 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; - | ^~~~~~ pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -13377,6 +13368,24 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ +inv_it4.c: In function 'inv_it4': +inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 78 | DoublePrecision xj, sep; + | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ +inv_it5.c: In function 'inv_it5': +inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 72 | DoublePrecision xj, sep; + | ^~~ +pgexit.c: In function 'pgexit': +pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -13399,22 +13408,34 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -Compiling gdot.F... -inv_it5.c: In function 'inv_it5': -inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 72 | DoublePrecision xj, sep; - | ^~~ -clustrf5.c: In function 'clustrf5_': -clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] - 188 | DoublePrecision ortol, xj, sepfine; - | ^~~~~ -r_ritz.c: In function 'r_ritz_': -r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~~~ -r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~ +pdiff.c: In function 'pdiff': +pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdiff.c:131:58: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", + | ~^ + | | + | int + | %ld + 132 | msg1, msg2, me, last_proc ); + | ~~ + | | + | Integer {aka long int} +pdiff.c:131:65: warning: format '%d' expects argument of type 'int', but argument 6 has type 'Integer' {aka 'long int'} [-Wformat=] + 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", + | ~^ + | | + | int + | %ld + 132 | msg1, msg2, me, last_proc ); + | ~~~~~~~~~ + | | + | Integer {aka long int} +Compiling inv_it3.c... pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -13439,6 +13460,21 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ +Compiling peigs_tldlfact.c... +Compiling clustrf5.c... +Compiling r_ritz.c... +Compiling gdot.F... +r_ritz.c: In function 'r_ritz_': +r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~~~ +r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~ +clustrf5.c: In function 'clustrf5_': +clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] + 188 | DoublePrecision ortol, xj, sepfine; + | ^~~~~ clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ @@ -13452,8 +13488,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/src/f77' Compiling inverm.F... Compiling damax.f... -Compiling dlaebz2.F... Compiling dstebz3.F... +Compiling dlaebz2.F... Compiling heapsort.f... Compiling neblw2.F... Compiling dgetavec.F... @@ -13462,8 +13498,6 @@ Compiling types1.f... Compiling xerbl2.f... Compiling menode.f... -Compiling xstop.f... -Compiling pairup.f... neblw2.F:123:72: 123 | RETURN @@ -13474,16 +13508,6 @@ 35 | INTEGER FUNCTION NEBLW2(N, V, D, E, WORK, INFO ) | ^ note: '__result_neblw2' was declared here -inverm.F:497:72: - - 497 | IC = ICD - | ^ -Warning: 'icd' may be used uninitialized [-Wmaybe-uninitialized] -inverm.F:422:22: - - 422 | INTEGER I,IC,ICD,IC0,IC1,IC2,MK1,MK2,MMAX - | ^ -note: 'icd' was declared here dstebz3.F:501:18: 501 | IF( GU.LT.WL ) THEN @@ -13524,6 +13548,18 @@ 194 | $ TMP1, TMP2, TNORM, ULP, WKILL, WL, WLU, WU, WUL | ^ note: 'wul' was declared here +Compiling pairup.f... +Compiling xstop.f... +inverm.F:497:72: + + 497 | IC = ICD + | ^ +Warning: 'icd' may be used uninitialized [-Wmaybe-uninitialized] +inverm.F:422:22: + + 422 | INTEGER I,IC,ICD,IC0,IC1,IC2,MK1,MK2,MMAX + | ^ +note: 'icd' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/src/f77' (cd ./comm; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/comm' @@ -13531,8 +13567,8 @@ Compiling mxcombv1.F... Compiling mxsubs.F... Compiling sum.F... -Compiling maxx.F... Compiling peigs_dgop.F... +Compiling maxx.F... mxbrod.F:84:20: 84 | integer srcpos @@ -13562,47 +13598,11 @@ Compiling mxm88_f.c... Compiling ortho_f.c... Compiling onenorm_f.c... +Compiling pdspevx_f.c... Compiling pdspev_f.c... Compiling pdspgv_f.c... -Compiling pdspevx_f.c... Compiling pdspgvx_f.c... Compiling resid_f.c... -Compiling residual_f.c... -Compiling sonenorm_f.c... -Compiling tresid_f.c... -Compiling choleski_f.c... -Compiling inverse_f.c... -bortho_f.c: In function 'bortho_': -bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -bortho_f.c:120:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -bortho_f.c:120:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} ortho_f.c: In function 'ortho_': ortho_f.c:115:46: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", @@ -13634,6 +13634,38 @@ | ~~ | | | Integer {aka long int} +bortho_f.c: In function 'bortho_': +bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +bortho_f.c:120:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +bortho_f.c:120:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +Compiling residual_f.c... pdspgv_f.c: In function 'pdspgv_': pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13645,7 +13677,6 @@ | ~~ | | | Integer {aka long int} -pdspgvx_f.c: In function 'pdspgvx_': pdspgv_f.c:159:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -13656,38 +13687,12 @@ | ~~~~~~ | | | Integer {aka long int} -pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 180 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgvx_f.c:179:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 180 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspgvx_f.c:192:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 192 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdspevx_f.c: In function 'pdspevx_': pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13742,6 +13747,37 @@ | | | | int Integer {aka long int} | %ld +pdspgvx_f.c: In function 'pdspgvx_': +pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 180 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgvx_f.c:179:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 180 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx_f.c:192:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 192 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling sonenorm_f.c... +Compiling tresid_f.c... +Compiling choleski_f.c... +Compiling inverse_f.c... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/ctof' rm -f libpeigs.a ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpeigs.a comm/*.o ctof/*.o src/c/*.o src/f77/*.o @@ -13752,9 +13788,9 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs' Making libraries in perfm make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/perfm' -Compiling perfm_end.F... Compiling perfm_start.F... Compiling perfm_flop.F... +Compiling perfm_end.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/perfm' Compiling dist.c... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/perfm' @@ -13770,8 +13806,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/bq' Compiling bq_input.F... Compiling bq_data.F... -Compiling bq_rtdb.F... Compiling bq_main.F... +Compiling bq_rtdb.F... Compiling bq_force.F... Compiling bq_checksum.F... bq_rtdb.F:109:50: @@ -13802,8 +13838,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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: @@ -13891,11 +13927,8 @@ Compiling int_2e2c.F... Compiling int_2e3c.F... Compiling int_acc.F... -Compiling int_chk_init.F... Compiling int_canon.F... -Compiling int_chk_sh.F... -Compiling int_func_c.F... -Compiling int_init.F... +Compiling int_chk_init.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -13903,7 +13936,7 @@ :11:0: note: this is the location of the previous definition -Compiling int_l1e3ov.F... +Compiling int_chk_sh.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -13911,19 +13944,26 @@ :11:0: note: this is the location of the previous definition +Compiling int_func_c.F... +Compiling int_init.F... +Compiling int_l1e3ov.F... Compiling int_l1eall.F... Compiling int_l1eh1.F... Compiling int_l1eke.F... +exact_mem.F:71:54: + + 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) + | 2 +...... + 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_l1eov.F... Compiling int_l1epe.F... 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... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -13932,6 +13972,10 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling int_mpolel.F... +Compiling int_mpole.F... +Compiling int_nint.F... +Compiling int_pgen1e.F... Compiling int_projpole.F... Compiling int_term.F... Compiling intd_1eh1.F... @@ -13943,36 +13987,7 @@ Compiling intd_2e4c.F... Compiling intd_init.F... Compiling intd_1e3ov.F... -Compiling intbd_2e4c.F... Compiling intbd_init4c.F... -exact_mem.F:71:54: - - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intbdd_2e4c.F... -Compiling intbdd_init4c.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 intd_mpolel.F... -Compiling intdd_1eh1.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -13997,11 +14012,14 @@ 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_2e4c.F... +Compiling intbdd_init4c.F... +Compiling intbdd_2e4c.F... +Compiling intd_mpolel.F... +Compiling intdd_1eh1.F... Compiling intdd_1eov.F... Compiling intdd_2e2c.F... Compiling intdd_2e4c.F... -Compiling intdd_2e3c.F... -Compiling intdd_init.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -14010,6 +14028,22 @@ 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +intbd_2e4c.F:283:29: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +intbd_2e4c.F:293:32: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 293 | call ycopy((3*nint_s),0.0d00,0, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -14018,6 +14052,8 @@ 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intdd_2e3c.F... +Compiling intdd_init.F... Compiling intp_1eke.F... Compiling intp_1eov.F... Compiling intp_1epe.F... @@ -14028,9 +14064,6 @@ Compiling intp_2e3ct.F... Compiling intp_mpolel.F... Compiling intp_txyz.F... -Compiling intpd_1eke.F... -Compiling intpd_1e1cpe.F... -Compiling intpd_1eov.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -14039,10 +14072,13 @@ 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 intpd_1e1cpe.F... +Compiling intpd_1eke.F... +Compiling intpd_1eov.F... Compiling intpd_1epe.F... Compiling intpd_2e2c.F... -Compiling intpd_2e3ct.F... Compiling intpd_2e3c.F... +Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... Compiling intso_1e.F... Compiling intd_1eso.F... @@ -14088,12 +14124,12 @@ Making all in int make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/int' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/int' -Compiling hf3PEabc.F... Compiling hf3mkr.f... +Compiling hf3PEabc.F... Compiling hf3pot.F... Compiling defNxyz.F... -Compiling getNxyz.F... Compiling matchNxyz.F... +Compiling getNxyz.F... Compiling hf1.F... Compiling hf1mke3.f... Compiling hf1mkr.f... @@ -14102,11 +14138,6 @@ Compiling hf2mkr.F... Compiling hf2oi.f... Compiling hf3OIs.f... -Compiling hfabc.f... -Compiling hfctr3.f... -Compiling hferi.F... -Compiling hferi_gen.F... -Compiling hfkei.f... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -14117,6 +14148,11 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here +Compiling hfabc.f... +Compiling hfctr3.f... +Compiling hferi.F... +Compiling hferi_gen.F... +Compiling hfkei.f... Compiling hfmke.F... Compiling hfmkr.F... Compiling hfnai.f... @@ -14153,8 +14189,8 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_norm.F... -Compiling int_norm_2c.F... Compiling nmcoef.F... +Compiling int_norm_2c.F... Compiling int_chk_sum.F... Compiling int_spcart.F... Compiling nmcoef2c.F... @@ -14361,13 +14397,268 @@ Compiling cshneg.f... Compiling d_datlog.F... Compiling spec_calcint.F... -Compiling memoha.F... Compiling spec_destiny.F... -Compiling precalc2.F... -Compiling prepint.F... -Compiling rt123.F... -Compiling lab_reorder.F... -Compiling shells.F... +Compiling memoha.F... +big_service.F:805:72: + + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here +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) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +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) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -14583,16 +14874,6 @@ 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) -big_service.F:805:72: - - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: - - 805 | s=zero - | ^ -note: 'zero' was declared here spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) @@ -14728,166 +15009,16 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' 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) -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) -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) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -texas_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) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1456:72: 1456 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1473:72: 1473 | * bl(indx), ijenx,klenx) @@ -14898,21 +15029,6 @@ 1491 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1506:72: 1506 | * bl(indx),ij3b,kl3b) @@ -14928,21 +15044,6 @@ 1531 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1543:72: 1543 | * bl(indx)) @@ -14963,46 +15064,11 @@ 1582 | * lck,lcij,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1593:72: 1593 | * lcl,lcij,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1604:72: 1604 | * lci,lckl,bl(indx)) @@ -15018,36 +15084,6 @@ 1626 | * lcij,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) @@ -15058,16 +15094,31 @@ 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:82:72: + + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:698:72: 698 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: + + 141 | * bl(indxx),lni*lnj,lnk*lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:698:72: 698 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' 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) assemblx.F:715:72: 715 | * bl(idx2),bl(indx), ijenx,klenx) @@ -15078,11 +15129,6 @@ 715 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: - - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) assemblx.F:733:72: 733 | * bl(idx2),bl(indx), ijenx,klenx) @@ -15098,16 +15144,6 @@ 748 | * bl(idx1),bl(indx),ij3b,kl3b) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: - - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: - - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) assemblx.F:748:72: 748 | * bl(idx1),bl(indx),ij3b,kl3b) @@ -15118,16 +15154,6 @@ 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: - - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: - - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) assemblx.F:761:72: 761 | * bl(idx2),bl(indx), ij3b,kl3b) @@ -15138,21 +15164,26 @@ 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: + + 180 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:773:72: 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: +amshift.F:195:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 195 | * bl(indxx),lni,lnj,lnk,lnl) | 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 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 219 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:773:72: 773 | * bl(idx1),bl(idx2),bl(indx)) @@ -15163,21 +15194,6 @@ 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: - - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: - - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: - - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) assemblx.F:785:72: 785 | * bl(idx1),bl(idx2),bl(indx)) @@ -15188,6 +15204,11 @@ 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' 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) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) @@ -15198,6 +15219,11 @@ 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' 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) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) @@ -15218,6 +15244,11 @@ 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:824:72: 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -15328,7 +15359,6 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -Compiling time.f... spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) @@ -15414,11 +15444,52 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +Compiling precalc2.F... 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) +texas_face.F:1064:72: + + 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) + | 1 +Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:1463:48: + + 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then + | 2 +...... + 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +texas_face.F:1552:19: + + 1552 | common /ganz/ ll9(9) ,na,nn4(4) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) +texas_face.F:1159:19: + + 1159 | common /ganz/ lcore,iov,last,nganz(67) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) +texas_face.F:523:25: + + 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) +texas_face.F:1757:25: + + 1757 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) +texas_face.F:1917:25: + + 1917 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) +Compiling prepint.F... +Compiling lab_reorder.F... precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -15499,7 +15570,12 @@ 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 rt123.F... +Compiling shells.F... +Compiling time.f... Compiling zeroint.F... +Compiling missing.f... +Compiling texas_stubs.F... zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -15600,46 +15676,6 @@ 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... -texas_face.F:1064:72: - - 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) - | 1 -Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1463:48: - - 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then - | 2 -...... - 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -texas_face.F:1552:19: - - 1552 | common /ganz/ ll9(9) ,na,nn4(4) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) -texas_face.F:1159:19: - - 1159 | common /ganz/ lcore,iov,last,nganz(67) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) -texas_face.F:523:25: - - 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) -texas_face.F:1757:25: - - 1757 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) -texas_face.F:1917:25: - - 1917 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) -Compiling texas_stubs.F... texas_stubs.F:7:0: 7 | #define USE_TEXAS @@ -15648,47 +15684,6 @@ note: this is the location of the previous definition Compiling uniq_pairs.F... -Compiling transfor.F... -uniq_pairs.F:73:72: - - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) - | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:74:72: - - 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) - | 1 -Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:40:72: - - 40 | * bl(ij_uniqe) , nij_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:42:72: - - 42 | * bl(kl_uniqe) , nkl_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling gencon.f... -Compiling derivat.F... -Compiling convert.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 test_calc2.f... -Compiling screened_op.F... precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -15729,37 +15724,26 @@ 1606 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here -Compiling trobsa.F... -trobsa.F:292:72: - - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: - - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: +uniq_pairs.F:73:72: - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) | 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 'ij_temp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:74:72: - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_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:372:72: +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:40:72: - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + 40 | * bl(ij_uniqe) , nij_uniqe ) | 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 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:42:72: - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) spec_destiny.F:341:72: 341 | icfx(integ_n0)=iix(1) @@ -15800,6 +15784,28 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +Compiling transfor.F... +Compiling gencon.f... +gencon.f:352:72: + + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:366:72: + + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:370:72: + + 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +Compiling derivat.F... +Compiling convert.f... +Compiling test_calc2.f... +Compiling screened_op.F... +Compiling trobsa.F... spec_destiny.F:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -15840,6 +15846,36 @@ 1023 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +trobsa.F:292:72: + + 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:329:72: + + 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:348:72: + + 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:364:72: + + 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:372:72: + + 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:382:72: + + 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) precalc2.F:488:24: 488 | est_ip=1.d0 @@ -15963,17 +15999,13 @@ Compiling ecp_angrad.f... Compiling ecp_bess_asy.F... Compiling ecp_bess_pow.f... -Compiling ecp_c2slower.f... Compiling ecp_bessel.f... +Compiling ecp_c2slower.f... Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... Compiling ecp_cart_xpd.F... Compiling ecp_contract.f... Compiling ecp_cstrans.F... -Compiling ecp_down_m.f... -Compiling ecp_init_c2s.F... -Compiling ecp_init_con.F... -Compiling ecp_gaussq.f... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) @@ -15992,14 +16024,18 @@ 20 | double precision wa,wb,wc,zero,half | ^ note: 'wa' was declared here +Compiling ecp_down_m.f... +Compiling ecp_gaussq.f... +Compiling ecp_init_c2s.F... +Compiling ecp_init_con.F... Compiling ecp_int0.F... Compiling ecp_int1.F... +Compiling ecp_int2.F... Compiling ecp_integral.F... Compiling ecp_matpi.F... Compiling ecp_matpr.F... -Compiling ecp_int2.F... -Compiling ecp_radint1.F... Compiling ecp_radint0.F... +Compiling ecp_radint1.F... Compiling ecp_radint2.F... Compiling ecp_s2ccoef.f... Compiling ecp_s2cnorm.F... @@ -16025,12 +16061,6 @@ 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... -Compiling ecp_t2_p4pow.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -16041,6 +16071,12 @@ 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... +Compiling ecp_t2_p4pow.F... Compiling ecp_ind_var.f... Compiling ecp_gradient.F... Compiling ecp_grad_a.F... @@ -16070,18 +16106,13 @@ Compiling hnd_set_acc.F... Compiling hnd_stvint.F... Compiling hnd_sxyz.F... -Compiling hnd_initd.F... Compiling hnd_txyz.F... -Compiling hnd_d1emem.F... -Compiling hnd_stvintd.F... -Compiling hnd_dderij.F... -Compiling hnd_sd_ij.F... +Compiling hnd_initd.F... hnd_sxyz.F:18:52: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_tvd_ij.F... hnd_sxyz.F:18:56: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -16092,9 +16123,14 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_d1emem.F... +Compiling hnd_stvintd.F... +Compiling hnd_dderij.F... +Compiling hnd_sd_ij.F... +Compiling hnd_tvd_ij.F... Compiling hnd_ddtxyz.F... -Compiling hnd_dervxyz.F... Compiling hnd_hlf_ij.F... +Compiling hnd_dervxyz.F... Compiling hnd_initdd.F... Compiling hnd_dd1emem.F... Compiling hnd_stvintdd.F... @@ -16114,6 +16150,7 @@ 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 @@ -16210,7 +16247,6 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... @@ -16222,11 +16258,11 @@ Compiling hnd_dso.F... Compiling hnd_wleg.F... Compiling hnd_herxyz.F... +Compiling hnd_init_1eelec.F... Compiling hnd_init_dso.F... Compiling hnd_init_1emtpl.F... -Compiling hnd_init_1eelec.F... -Compiling hnd_init_ops.F... Compiling hnd_init_pso.F... +Compiling hnd_init_ops.F... Compiling hnd_veloc.F... Compiling hnd_angmom.F... Compiling hnd_dipxyz.F... @@ -16264,8 +16300,11 @@ Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... -Compiling rel_SSLL.F... Compiling rel_SSSS.F... +Compiling rel_SSLL.F... +Compiling rel_init_con.F... +Compiling dmd_input.F... +Compiling zora_input.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ @@ -16274,13 +16313,9 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_init_con.F... -Compiling dmd_input.F... -Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... Compiling rel_oneld_cosmo.F... -Compiling rel_2e4cd_sf.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -16297,6 +16332,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_2e4cd_sf.F... Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... @@ -16360,20 +16396,16 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/atomscf' Compiling orderd.F... Compiling atcond.F... -Compiling hamild.F... Compiling denat.F... +Compiling hamild.F... Compiling outpud.F... Compiling teigd.F... Compiling atomd.F... Compiling denmad.F... Compiling jacod.F... Compiling pdfded.F... -Compiling cmergd.F... Compiling tracd.F... -Compiling densid.F... -Compiling densid_z.F... -Compiling oeigd.F... -Compiling shalfd.F... +Compiling cmergd.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -16382,12 +16414,12 @@ 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling densid.F... +Compiling densid_z.F... +Compiling oeigd.F... +Compiling shalfd.F... Compiling trafsd.F... Compiling creded.F... -Compiling square.F... -Compiling tramad.F... -Compiling datoms.F... -Compiling guess_mem.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -16398,6 +16430,10 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^ note: 'tt' was declared here +Compiling square.F... +Compiling tramad.F... +Compiling datoms.F... +Compiling guess_mem.F... Compiling starcd.F... Compiling writel.F... Compiling printbasis.F... @@ -16417,19 +16453,15 @@ Compiling comp4_bins.F... Compiling rhf_dens_mo.F... Compiling comp4_insert.F... -Compiling scf_sym_adap.F... Compiling rhf_fock_2e.F... -Compiling ga_atom_blk.F... +Compiling scf_sym_adap.F... Compiling scf_lindep.F... +Compiling ga_atom_blk.F... Compiling scf.F... Compiling scf_input.F... Compiling schwarz_init.F... Compiling vectors_inp.F... Compiling int_1e_ga.F... -Compiling schwarz_pr.F... -Compiling ga_orth_mos.F... -Compiling schwarz_tidy.F... -Compiling int2e_balance.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -16446,7 +16478,6 @@ 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 vectors.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -16463,8 +16494,7 @@ 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 scf_sym_scr.F... -Compiling ga_cont_blk.F... +Compiling schwarz_pr.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -16473,15 +16503,7 @@ 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 mull_pop.F... -Compiling matrix_exp.F... -Compiling scf_pstat.F... -Compiling schwarz_max.F... -Compiling movecs_proj.F... -Compiling movecs_rotate.F... -Compiling ao_fock_2e.F... -Compiling movecs_molden.F... -Compiling movecs_lock.F... +Compiling ga_orth_mos.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -16498,11 +16520,19 @@ 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 fock_2e.F... -Compiling fock_2e_et.F... -Compiling fock_2e_a.F... -Compiling print_aoints.F... -Compiling fock_2e_b.F... +Compiling schwarz_tidy.F... +Compiling int2e_balance.F... +Compiling vectors.F... +Compiling scf_sym_scr.F... +Compiling ga_cont_blk.F... +Compiling mull_pop.F... +Compiling matrix_exp.F... +Compiling scf_pstat.F... +Compiling schwarz_max.F... +Compiling movecs_proj.F... +Compiling movecs_rotate.F... +Compiling movecs_molden.F... +Compiling ao_fock_2e.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -16511,15 +16541,10 @@ 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -movecs_lock.F:77:26: - - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 -...... - 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_upd_blk.F... +Compiling movecs_lock.F... +Compiling fock_2e.F... +Compiling fock_2e_et.F... +Compiling fock_2e_a.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -16536,6 +16561,16 @@ 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 print_aoints.F... +Compiling fock_2e_b.F... +movecs_lock.F:77:26: + + 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) + | 2 +...... + 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -16584,6 +16619,7 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... @@ -16593,9 +16629,6 @@ Compiling rohf_canon.F... Compiling rohf_k2cf.F... Compiling rohf_precon.F... -Compiling rohf_step.F... -Compiling rohf_shift.F... -Compiling rohf_rotate.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -16692,12 +16725,9 @@ 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 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 rohf_shift.F... +Compiling rohf_step.F... +Compiling rohf_rotate.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -16706,6 +16736,7 @@ 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 scf_get_info.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -16754,14 +16785,11 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling scf_movecs.F... -Compiling rohf_h1e.F... -Compiling rohf_hessv2.F... -Compiling rohf_h2e.F... -Compiling movecs_phase.F... -Compiling rohf_dens.F... -Compiling riscf_fock.F... -Compiling riscf_init.F... +Compiling rohf_hscale.F... +Compiling fock_2e_file.F... +Compiling rohf_hxx.F... +Compiling rohf_fock.F... +Compiling rohf_fock2g.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -16770,7 +16798,66 @@ 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 riscf_list.F... +Compiling scf_movecs.F... +Compiling rohf_h1e.F... +vectors.F:1308:40: + + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 +...... + 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +Compiling rohf_h2e.F... +vectors.F:1162:41: + + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 +...... + 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:195:43: + + 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors.F:77:41: + + 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +vectors.F:851:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:868:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: + + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 +...... + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling rohf_hessv2.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -16803,12 +16890,32 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling riscf_trans.F... +Compiling rohf_dens.F... +Compiling movecs_phase.F... +Compiling riscf_fock.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 riscf_init.F... +Compiling riscf_list.F... +scf_get_info.F:363:58: + + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 1 +...... + 550 | $ MT_LOG, 1, okeep)) okeep = .false. + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling riscf_tidy.F... +Compiling riscf_trans.F... Compiling do_riscf.F... Compiling riscf_dovecs.F... Compiling rohf_scat.F... -Compiling uhf.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -16897,14 +17004,6 @@ 532 | $ g_movec, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -scf_get_info.F:363:58: - - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 -...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). rohf_hessv2.F:533:17: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -16929,17 +17028,7 @@ 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) -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 uhf_hessv.F... -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... +Compiling uhf.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -16948,79 +17037,13 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling print_1eints.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 uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... Compiling print_integ_list.F... +Compiling print_1eints.F... Compiling riscf_square.F... Compiling riscf_io.F... -Compiling rohf_lagr.F... -Compiling movecs_pr_anal.F... -Compiling rohf_diis.F... -Compiling rhf_fock.F... -riscf_square.F:75:57: - - 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) - | 2 -...... - 75 | call ga_get (g_three, first, last, in, in, three, nint) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling multipole.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -17061,6 +17084,19 @@ 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)). +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... +Compiling multipole.F... Compiling ga_mat_to_vec.F... Compiling movecs_frag.F... Compiling localize.F... @@ -17075,9 +17111,7 @@ 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling uhf_jkfac.F... Compiling rohf_jkfac.F... -Compiling rohf_hessv3.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -17086,7 +17120,6 @@ 414 | $ 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_2e_cam.F... rohf_diis.F:167:54: 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, @@ -17100,7 +17133,16 @@ 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 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.) + | 1 +Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) +Compiling fock_2e_cam.F... Compiling ga_get2eri.F... +Compiling scf_frozemb.F... fock_xc.F:117:54: 103 | & calc_type)) then @@ -17119,6 +17161,7 @@ 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, | 1 Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) +Compiling print_integrals.F... fock_xc.F:359:33: 359 | call nga_copy_patch('N',g_xc,alo,ahi, @@ -17151,18 +17194,8 @@ 444 | 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 print_integrals.F... -Compiling scf_frozemb.F... -fock_j_fit.F:17:45: - - 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) - | 1 -Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) 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... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -17211,8 +17244,9 @@ 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 cosmo_fock.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' +Compiling uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -17266,8 +17300,7 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' +Compiling cosmo_fock.F... localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -17346,16 +17379,9 @@ 867 | & 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) -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) +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -17444,6 +17470,16 @@ 1591 | 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) +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:4115:72: 4115 | & GA_ERR) @@ -17454,17 +17490,17 @@ 2779 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' Compiling fock_2e_task.F... Compiling fock_2e_slab.F... +Compiling fock_labscal.F... Compiling fock_2e_lab.F... Compiling fock_2e_c.F... -Compiling fock_labscal.F... -Compiling fock_densc.F... Compiling fock_scale.F... +Compiling fock_densc.F... Compiling schwarz_atom.F... Compiling comp4_ext.F... Compiling schwarz_sh.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' Compiling int2e_file.F... Compiling ao_replicated.F... fock_2e_lab.F:1609:46: @@ -17510,27 +17546,12 @@ Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... -Compiling anlfit.F... Compiling cart_trans.F... +Compiling anlfit.F... Compiling gauleg.f... Compiling solver.F... Compiling vsint.F... Compiling pot_shell.F... -Compiling fastj_direct.F... -Compiling fastj_range.f... -Compiling newfmm.F... -Compiling potential.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 -Compiling sint.F... solver.F:1030:15: 1029 | do j = 0,lmax @@ -17561,32 +17582,17 @@ 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) -newfmm.F:1152:26: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -newfmm.F:1152:30: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -sint.F:146:72: +Compiling fastj_direct.F... +vsint.F:999:72: - 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -sint.F:25:72: + 999 | n4=n5 + | ^ +Warning: 'n5' is used uninitialized [-Wuninitialized] +vsint.F:999:11: - 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) + 999 | n4=n5 + | ^ +note: 'n5' was declared here fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -17595,6 +17601,15 @@ 170 | $ oversample)) oversample = 1.8d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +fastj.F:1994:36: + + 650 | $ radial*double_factorial(n+l+1)/ + | 2 +...... + 1994 | $ 2d0*log(double_factorial(n))+ + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling fastj_range.f... anlfit.F:615:72: 615 | D(1)=PTWO @@ -17605,14 +17620,6 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here -fastj.F:1994:36: - - 650 | $ radial*double_factorial(n+l+1)/ - | 2 -...... - 1994 | $ 2d0*log(double_factorial(n))+ - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). anlfit.F:615:72: 615 | D(1)=PTWO @@ -17623,7 +17630,35 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' +Compiling newfmm.F... +Compiling potential.F... +Compiling sint.F... +newfmm.F:1152:26: + + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +newfmm.F:1152:30: + + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +sint.F:146:72: + + 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) +sint.F:25:72: + + 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -17634,6 +17669,7 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -17765,9 +17801,9 @@ Compiling gradients.F... Compiling grad_force.F... Compiling grad1.F... +Compiling grad_dens.F... Compiling scf_gradient.F... Compiling grad_inp.F... -Compiling grad_dens.F... Compiling ga_reorder.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gradients' grad_inp.F:45:62: @@ -17786,8 +17822,8 @@ 252 | 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 grad2.F... Compiling grad_getdens.F... +Compiling grad2.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gradients' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gradients' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libgradients.lock @@ -17800,18 +17836,17 @@ Making libraries in moints make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/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_mem.F... Compiling moints_gsh1.F... Compiling moints_mp2.F... -Compiling moints_mem.F... Compiling moints_stats.F... Compiling moints_full.F... Compiling sifs0.F... Compiling sifs1.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/moints' moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) @@ -17820,14 +17855,6 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -mointdriver.F:96:28: - - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 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_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -17860,14 +17887,15 @@ 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) -sifs1.F:1371:13: +mointdriver.F:96:28: - 911 | & fcore, ibitv, ierr ) - | 2 + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 ...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/moints' direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -17876,6 +17904,14 @@ 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)). +sifs1.F:1371:13: + + 911 | & fcore, ibitv, ierr ) + | 2 +...... + 1371 | & wdummy, idummy, ierr ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -17907,8 +17943,8 @@ Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) Compiling moints_cutil.c... Compiling moints_aodisk.F... -Compiling moints_6x.F... Compiling moints_2x.F... +Compiling moints_6x.F... Compiling moints_semi.F... Compiling moints_aux2.F... moints_aodisk.F:1719:22: @@ -18058,8 +18094,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/input_dft' Compiling dft_inpana.F... Compiling dft_rdinput.F... -Compiling dft_input.F... Compiling tol_inp.F... +Compiling dft_input.F... Compiling grid_inp.F... Compiling xc_inp.F... Compiling conv_inp.F... @@ -18245,8 +18281,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' Compiling dft_swapab.F... Compiling dft_main0d.F... -Compiling dft_scf.F... Compiling print_irrep_occp.F... +Compiling dft_scf.F... Compiling dft_fockbld.F... Compiling dft_scfutil.F... Compiling dft_symbr.F... @@ -18258,9 +18294,6 @@ Compiling dft_fant.F... Compiling dft_printinfo.F... Compiling dft_fock_efield.F... -Compiling dft_frac_mo.F... -Compiling dft_nwmolden.F... -Compiling dft_spinflip.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18309,21 +18342,38 @@ 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)). -dft_frac_mo.F:59:9: +dft_main0d.F:118:59: - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 + 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) + | 2 ...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 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:140:50: + + 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) + | 2 +...... + 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_frac_mo.F... +Compiling dft_nwmolden.F... +dft_canorg.F:221:53: + + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 +...... + 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_fock_efield.F:95:72: 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling dft_quickguess.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' +Compiling dft_spinflip.F... dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -18337,6 +18387,16 @@ 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_frac_mo.F:59:9: + + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dft_quickguess.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -18345,30 +18405,6 @@ 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_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:140:50: - - 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) - | 2 -...... - 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_canorg.F:221:53: - - 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. - | 2 -...... - 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -18475,13 +18511,13 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_dencvg.F... Compiling dft_densm.F... -Compiling dft_mxovl.F... Compiling dft_invdiag.F... Compiling dft_mxspin_ovlp.F... +Compiling dft_mxovl.F... Compiling dft_s2_value.F... Compiling dft_scfcvg.F... -Compiling diis_bld12.F... Compiling diis_bsolve.F... +Compiling diis_bld12.F... Compiling diis_core.F... Compiling diis_driver.F... Compiling diis_hamwgt.F... @@ -18533,10 +18569,6 @@ Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... Compiling dft_roks_nr_solve.F... -Compiling dft_roks_search_precond.F... -Compiling dft_roks_step_energy.F... -Compiling dft_uks_energy.F... -Compiling dft_uks_hessv_2e.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -18545,18 +18577,6 @@ 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_uks_hessv.F... -Compiling dft_uks_nr_solve.F... -dft_roks_hessv_2e.F:298:57: - - 282 | & calc_type)) then - | 2 -...... - 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_uks_search_precond.F... -Compiling dft_uks_step_energy.F... dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -18565,14 +18585,18 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_uks_energy.F:331:49: +Compiling dft_roks_search_precond.F... +dft_roks_hessv_2e.F:298:57: - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 + 282 | & calc_type)) then + | 2 ...... - 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_roks_step_energy.F... +Compiling dft_uks_energy.F... +Compiling dft_uks_hessv_2e.F... dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -18613,6 +18637,16 @@ 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling dft_uks_hessv.F... +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 @@ -18637,13 +18671,15 @@ 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_cg_solve.F:120:11: +Compiling dft_uks_search_precond.F... +Compiling dft_uks_step_energy.F... +dft_uks_energy.F:331:49: - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 ...... - 120 | & ssmear))then - | 1 + 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)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -18668,8 +18704,35 @@ Compiling diis_core_so.F... Compiling diis_hamwgt_so.F... Compiling diis_refvec_so.F... -Compiling getv_coul.F... +dft_gradients_so.F:486:34: + + 484 | call intdd_init(rtdb,2,nmo) + | 2 + 485 | else + 486 | call intdd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_gradients_so.F:526:33: + + 524 | call intd_init(rtdb,2,nmo) + | 2 + 525 | else + 526 | call intd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling movecs_anal_so.F... +Compiling getv_coul.F... +Compiling getv_exch0.F... +Compiling getv_exchX.F... +Compiling getv_exchY.F... +grad_force_so.F:269:63: + + 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 268 | $ ocdfit = .false. + 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -18734,58 +18797,8 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_exch0.F... -Compiling getv_exchX.F... -Compiling getv_exchY.F... Compiling getv_exchZ.F... -Compiling sym_mo_adapt_so.F... Compiling getv_dftxc.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... -dft_gradients_so.F:486:34: - - 484 | call intdd_init(rtdb,2,nmo) - | 2 - 485 | else - 486 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients_so.F:526:33: - - 524 | call intd_init(rtdb,2,nmo) - | 2 - 525 | else - 526 | call intd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling ga_orth_mos_so.F... -grad_force_so.F:269:63: - - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling ga_orthog_so.F... -movecs_anal_so.F:464:49: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -movecs_anal_so.F:464:56: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18810,6 +18823,7 @@ 1288 | 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) +Compiling sym_mo_adapt_so.F... dft_scf_so.F:1885:32: 1883 | call ecce_print1 ('iteration counter', mt_int, iter, 1) @@ -18834,12 +18848,13 @@ 2340 | 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 grad_dens_so2.F... -Compiling dft_scf_utils_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... +Compiling ga_orthog_so.F... Compiling sym_op_cname_so.F... -Compiling dft_frac_mo_so.F... -Compiling xc_exso.F... -Compiling getv_coul_cd.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -18847,6 +18862,27 @@ 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) +movecs_anal_so.F:464:49: + + 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, + | 2 + 463 | $ 0.0d0,g_tmp2) + 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +movecs_anal_so.F:464:56: + + 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, + | 2 + 463 | $ 0.0d0,g_tmp2) + 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling 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) @@ -18884,10 +18920,10 @@ Compiling dft_3cincor.F... Compiling dft_mem3c.F... Compiling dft_fitcd.F... -Compiling dft_fitvc.F... Compiling dft_genspm.F... -Compiling dft_get2eri.F... +Compiling dft_fitvc.F... Compiling dft_getspm.F... +Compiling dft_get2eri.F... Compiling dft_getvc.F... Compiling dft_n3c.F... dft_fitcd.F:93:33: @@ -18979,11 +19015,6 @@ Compiling xc_fitv.F... Compiling xc_hfexch.F... Compiling xc_lebedev.F... -Compiling xc_lyp88.F... -Compiling xc_perdew86.F... -Compiling xc_perdew91.F... -Compiling xc_pw91lda.F... -Compiling xc_pw91ldag.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -18992,6 +19023,11 @@ 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... Compiling xc_tabcd.F... Compiling xc_vwn_1.F... @@ -19020,12 +19056,51 @@ Compiling xc_murakn.F... Compiling xc_mitani.F... Compiling xc_mitani_dmr.F... +xc_pbe96.F:1424:72: + + 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + | ^ +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:26: + + 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:24:31: + + 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:28:18: + + 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:28:25: + + 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... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -19066,6 +19141,7 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... Compiling xc_ctpss03.F... Compiling xc_oep.F... @@ -19075,9 +19151,16 @@ Compiling xc_optx.F... Compiling xc_optc.F... Compiling xc_atomblock.F... -xc_pbe96.F:1424:72: +Compiling xc_replicated.F... +Compiling xc_ft97.F... +Compiling xc_lb94.F... +Compiling xc_cs00.F... +Compiling xc_op.F... +Compiling xc_kop.F... +Compiling xc_bc95.F... +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:30:26: @@ -19115,19 +19198,61 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_replicated.F... -Compiling xc_ft97.F... -Compiling xc_lb94.F... -Compiling xc_cs00.F... -Compiling xc_op.F... -Compiling xc_kop.F... -Compiling xc_bc95.F... +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:51: + + 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:107:40: + + 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:124:30: + + 124 | double precision fAtden2 + | ^ +note: 'fatden2' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:34: + + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdt2' was declared here +xc_pbe96.F:1181:72: + + 1181 | B (fAtden4) + | ^ +Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:48: + + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdtda' was declared here Compiling xc_xm05.F... Compiling xc_cm05.F... Compiling xc_xpw6.F... Compiling xc_xvs98.F... Compiling xc_cvs98.F... -Compiling xc_xm06.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -19278,9 +19403,6 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -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))) @@ -19321,6 +19443,10 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here +Compiling xc_xm06.F... +Compiling xc_cm06.F... +Compiling xc_spbe96.F... +Compiling xc_kt1.F... Compiling xc_ssbD_1.F... Compiling xc_s12x.F... Compiling xc_cams12x.F... @@ -19331,97 +19457,8 @@ Compiling xc_xwpbe.F... Compiling hse08fx.F... Compiling xc_xsogga.F... -xc_pbe96.F:1420:72: - - 1420 | Ec = Ec+nepsc*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: - - 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:24:31: - - 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:28:18: - - 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:28:25: - - 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:107:51: - - 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:107:40: - - 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:124:30: - - 124 | double precision fAtden2 - | ^ -note: 'fatden2' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:34: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdt2' was declared here -xc_pbe96.F:1181:72: - - 1181 | B (fAtden4) - | ^ -Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:48: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdtda' was declared here Compiling xc_xmvs15.F... +Compiling xc_xm11.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -19532,13 +19569,9 @@ 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... -Compiling steric_energy.F... -Compiling xc_3rd_deriv.F... xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) @@ -19629,12 +19662,18 @@ 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'ccb[5]' was declared here +Compiling xc_cm11.F... +Compiling steric_energy.F... +Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... Compiling xc_xdm.F... Compiling ts_eval_fnl.F... Compiling ts_tf.F... Compiling ts_vw.F... +Compiling xc_xn12.F... +Compiling xc_xscan.F... +Compiling xc_cscan.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -19643,13 +19682,7 @@ 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 xc_xn12.F... -Compiling xc_xscan.F... Compiling xc_xscanl.F... -Compiling xc_cscan.F... -Compiling xc_cscanl.F... -Compiling ts_pc.F... -Compiling xc_xncap.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -19810,9 +19843,6 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here -Compiling xc_xr2scan.F... -Compiling xc_xr2scanl.F... -Compiling xc_cr2scan.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -19973,14 +20003,16 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -Compiling xc_cr2scanl.F... -Compiling xc_hcth_extra.F... -Compiling xc_rhogen_adft.F... +Compiling xc_cscanl.F... +Compiling ts_pc.F... +Compiling xc_xncap.F... +Compiling xc_xr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) | ^ Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_xr2scanl.F... xc_cscan.F:115:26: 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn @@ -20036,8 +20068,8 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here -Compiling xc_tabcd_adft.F... -Compiling xc_vdw_main.F... +Compiling xc_cr2scan.F... +Compiling xc_cr2scanl.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -20068,6 +20100,10 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^ note: 'dtdnb' was declared here +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: @@ -20208,9 +20244,33 @@ Compiling grid_list.F... Compiling grid_setspac_params.F... Compiling grid_acc_def.F... +grid_setrad.F:121:58: + + 46 | & tol_reset)) tol_reset = .true. + | 2 +...... + 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling grid_memory.F... Compiling grid_update_rtdb.F... Compiling grid_tasks.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_gen_pts.F... grid_update_rtdb.F:33:66: @@ -20228,16 +20288,6 @@ 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_setrad.F:121:58: - - 46 | & tol_reset)) tol_reset = .true. - | 2 -...... - 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling grid_setspac.F... -Compiling grid_neighb.F... grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -20254,38 +20304,12 @@ 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_setspac.F... +Compiling grid_neighb.F... Compiling grid_cleanup.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_gaussq.F... Compiling grid_finpts.F... Compiling grid_init.F... -Compiling grid_loop.F... -Compiling grid_xcfit.F... -Compiling dftg_loop.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -20310,6 +20334,18 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling grid_loop.F... +Compiling grid_xcfit.F... +Compiling dftg_loop.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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... @@ -20325,7 +20361,11 @@ Compiling grid_quadv0.F... Compiling grid_quadv0a.F... Compiling grid_quadv0b.F... -Compiling grid_quadvc.F... +grid_sswold.F:91:72: + + 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 + | ^ +Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] grid_sympts.F:146:17: 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) @@ -20334,7 +20374,12 @@ 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_file.F... +grid_sswold.F:36:26: + + 36 | double precision ass,distnc,distnn,wsum + | ^ +note: 'ass' was declared here +Compiling grid_quadvc.F... grid_quadv0a.F:237:34: 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes @@ -20343,35 +20388,18 @@ 274 | call ga_dgop(2015, q_becke , ncenters, '+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0.F:463:72: - - 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -grid_quadv0.F:617:51: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:779:60: +Compiling grid_file.F... +Compiling grid_eaf.F... +grid_quadv0a.F:243:9: - 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:911:47: + 243 | if(oprint_qbecke) then + | ^ +Warning: 'oprint_qbecke' may be used uninitialized [-Wmaybe-uninitialized] +grid_quadv0a.F:63:27: - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 911 | & 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) + 63 | logical oprint_qbecke + | ^ +note: 'oprint_qbecke' was declared here grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -20436,27 +20464,35 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling grid_eaf.F... -grid_sswold.F:91:72: +grid_quadv0.F:463:72: - 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 - | ^ -Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] -grid_sswold.F:36:26: + 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +grid_quadv0.F:617:51: - 36 | double precision ass,distnc,distnn,wsum - | ^ -note: 'ass' was declared here -grid_quadv0a.F:243:9: + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0.F:779:60: - 243 | if(oprint_qbecke) then - | ^ -Warning: 'oprint_qbecke' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0a.F:63:27: + 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_quadv0.F:911:47: - 63 | logical oprint_qbecke - | ^ -note: 'oprint_qbecke' was declared here + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 911 | & 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_quadv0b.F:467:72: 467 | & ttau_fde, kske, do_xdm) @@ -20559,35 +20595,6 @@ Compiling dftg_gridv0b.F... Compiling dftg_griddo.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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_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)) @@ -20620,6 +20627,35 @@ 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_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)). dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -20659,16 +20695,6 @@ 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, @@ -20684,6 +20710,16 @@ 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-7.2.3/build-openmpi/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -20703,13 +20739,6 @@ Compiling tddft_davidson.F... Compiling tddft_transfm.F... Compiling tddft_contract.F... -Compiling tddft_epsilon.F... -Compiling tddft_subspace.F... -Compiling tddft_diagon.F... -Compiling tddft_residual.F... -Compiling tddft_analysis.F... -Compiling tddft_dftinit.F... -Compiling tddft_finalize.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -20718,6 +20747,7 @@ 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)). +Compiling tddft_epsilon.F... tddft_input.F:414:56: 170 | if (.not.rtdb_get(rtdb,'tddft:singlet',mt_log,1,singlet)) @@ -20726,6 +20756,8 @@ 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)). +Compiling tddft_subspace.F... +Compiling tddft_diagon.F... tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -20734,26 +20766,6 @@ 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_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_schmidt.F... -Compiling tddft_fold.F... -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling tddft_bdtensor.F... -Compiling tddft_patch.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20826,7 +20838,23 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_civecs_phase.F... +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) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling tddft_residual.F... tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -20835,6 +20863,14 @@ 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling tddft_analysis.F... +Compiling tddft_dftinit.F... +Compiling tddft_finalize.F... +Compiling tddft_schmidt.F... +Compiling tddft_fold.F... +Compiling tddft_bdtensor.F... +Compiling tddft_patch.F... +Compiling tddft_civecs_phase.F... Compiling tddft_oscstr.F... Compiling tddft_checkpoint.F... Compiling tddft_restart.F... @@ -20847,7 +20883,6 @@ 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_simpleso.F... tddft_analysis.F:1756:53: 1439 | + 1,osc_str)) then @@ -20872,6 +20907,7 @@ 1783 | $ '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_simpleso.F... Compiling tddft_lanczos.F... Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... @@ -20884,8 +20920,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_prod_v.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' Compiling tddft_basis.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -20894,22 +20930,6 @@ 144 | 1 calc_type_save)) calc_type_save=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos_tda.F:148:60: - - 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 2 -...... - 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 -...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -20926,6 +20946,22 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_lanczos_tda.F:148:60: + + 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 2 +...... + 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_basis.F:105:29: + + 61 | call int_init(rtdb, 1, cd_bas_han) + | 2 +...... + 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -20951,16 +20987,6 @@ Compiling tddft_grad_finalize.F... Compiling tddft_grad_print_info.F... Compiling tddft_grad_ints.F... -Compiling tddft_grad_print_header.F... -Compiling tddft_grad_e.F... -Compiling tddft_grad_root_e.F... -Compiling tddft_grad_mo.F... -Compiling tddft_grad_xy.F... -Compiling tddft_grad_load_mo.F... -Compiling tddft_grad_load_xy.F... -Compiling tddft_grad_tp.F... -Compiling tddft_grad_compute_t.F... -Compiling tddft_grad_r.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -20985,17 +21011,7 @@ 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_compute_r.F... -Compiling tddft_grad_trans_mo2ao.F... -Compiling tddft_grad_trans_ao2mo.F... -tddft_grad_input.F:45:19: - - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 -...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tddft_grad_print_header.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -21020,11 +21036,30 @@ 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_mat_to_vec.F... +Compiling tddft_grad_e.F... +Compiling tddft_grad_root_e.F... +tddft_grad_input.F:45:19: + + 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) + | 2 +...... + 45 | & 1,solve_thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tddft_grad_mo.F... +Compiling tddft_grad_xy.F... +Compiling tddft_grad_load_mo.F... +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... Compiling tddft_grad_solve.F... +Compiling tddft_grad_trans_ao2mo.F... +Compiling tddft_grad_trans_mo2ao.F... +Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_epsilon.F... Compiling tddft_grad_solve_product.F... -Compiling tddft_grad_compute_p.F... Compiling tddft_grad_solve_precond.F... tddft_grad_compute_r.F:644:60: @@ -21034,8 +21069,7 @@ 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_p.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -21044,17 +21078,14 @@ 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_grad_compute_w.F... +Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... -Compiling tddft_grad_compute_g.F... Compiling tddft_grad_get_dens.F... -Compiling tddft_grad_grad_2e.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... -Compiling tddft_grad_compute_energy.F... -Compiling tddft_grad_anti_symmetrize.F... -Compiling tddft_grad_gxc.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -21063,26 +21094,14 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_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... Compiling tddft_grad_fxc_l.F... -Compiling tddft_grad_store_gradient.F... -Compiling tddft_grad_util_print.F... Compiling tddft_grad_fix_exc.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_dvxc.F... -Compiling tddft_grad_mpole.F... -tddft_grad_solve_load_x.F:121:28: - - 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) - | 2 -...... - 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -21107,6 +21126,23 @@ 932 | & 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_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... +tddft_grad_solve_load_x.F:121:28: + + 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) + | 2 +...... + 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_quadv0b.F... +Compiling tddft_grad_dvxc.F... +Compiling tddft_grad_mpole.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft_grad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o @@ -21127,15 +21163,9 @@ Compiling grid_moments.F... Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... -Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... +Compiling zora_getv_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... -Compiling dft_zora_EPR-NMR_tools.F... -Compiling zora_getv_EPR.F... -Compiling calc_zora_EPR.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -21152,19 +21182,15 @@ 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_Hyperfine.F... -Compiling zora_getv_HFine.F... -Compiling calc_zora_HFine.F... -dft_zora_EPR.F:47:32: +Compiling zora_getv_NMRCS_SR.F... +Compiling calc_zora_NMRCS_SR.F... +dft_zora_utils_so.F:284:29: - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 424 | 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)). -Compiling zora_getv_sf.F... -Compiling zora_getv_so.F... + 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 @@ -21173,13 +21199,7 @@ 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_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) +Compiling dft_zora_EPR.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -21190,43 +21210,10 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here -Compiling calc_EFG.F... -dft_zora_NMR.F:1086:37: - - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -...... - 1086 | $ giaoatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_NMR.F:66:32: - - 66 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -zora_getv_so.F:282:72: - - 282 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: - - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[1]' was declared here +Compiling dft_zora_EPR-NMR_tools.F... +Compiling zora_getv_EPR.F... +Compiling calc_zora_EPR.F... +Compiling dft_zora_Hyperfine.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -21283,41 +21270,34 @@ 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)). -zora_getv_sf.F:293:72: - - 293 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +Compiling zora_getv_HFine.F... +dft_zora_EPR.F:47:32: - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_NMR.F:1086:37: - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +...... + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[1]' was declared here -dft_zora_EPR.F:376:72: - - 376 | factor=(-0.25d0)*coeffpol*ppt - | ^ -Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_EPR.F:339:39: - - 339 | double precision toac(2),coeffpol,toscale - | ^ -note: 'coeffpol' 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... + 66 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling calc_zora_HFine.F... +Compiling zora_getv_sf.F... +Compiling zora_getv_so.F... dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -21338,6 +21318,47 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here +Compiling calc_EFG.F... +zora_getv_sf.F:293:72: + + 293 | g_dens(1)=g_dens0(1) + | ^ +Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[0]' was declared here +zora_getv_sf.F:294:72: + + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + | ^ +Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[1]' was declared here +zora_getv_so.F:282:72: + + 282 | g_dens(1)=g_dens0(1) + | ^ +Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_so.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[0]' was declared here +zora_getv_so.F:283:72: + + 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + | ^ +Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_so.F:62:37: + + 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)) @@ -21354,6 +21375,31 @@ 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) + | ^ +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:33: + + 782 | integer l_zetanuc,k_zetanuc + | ^ +note: 'k_zetanuc' declared here +dft_zora_EPR.F:376:72: + + 376 | factor=(-0.25d0)*coeffpol*ppt + | ^ +Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_EPR.F:339:39: + + 339 | double precision toac(2),coeffpol,toscale + | ^ +note: 'coeffpol' 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_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -21370,16 +21416,6 @@ 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:782:33: - - 782 | integer l_zetanuc,k_zetanuc - | ^ -note: 'k_zetanuc' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/zora' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -21424,8 +21460,8 @@ 60 | & cam_omega)) cam_omega=0.d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling convert_d2z.F... Compiling convert_z2d.F... +Compiling convert_d2z.F... Compiling pack_buffer2ga.F... Compiling pack_ga2buffer.F... Compiling matutils.F... @@ -21433,26 +21469,18 @@ Compiling zmat_diag.F... Compiling zmat_inv.F... Compiling zmat_checksum.F... -Compiling zmat_spectral_range.F... -Compiling zmat_max_abs_elem.F... -Compiling zmat_compare.F... -Compiling elem_compare.F... -Compiling calc_array_partitioning.F... -zmat_max_abs_elem.F:47:72: - - 47 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_spectral_range.F:55:72: +dmat_io.F:52:72: - 55 | $ call errquit (pname//"n1 must equal n2") + 52 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_checksum.F:44:72: +dmat_io.F:154:72: - 44 | $ call errquit (pname//"n1 must equal n2") + 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling zmat_spectral_range.F... +Compiling zmat_max_abs_elem.F... pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -21461,6 +21489,7 @@ 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling zmat_compare.F... pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -21469,14 +21498,16 @@ 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: +zmat_checksum.F:44:72: - 52 | $ call errquit (pname//"n1 must equal n2") + 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dmat_io.F:154:72: +Compiling elem_compare.F... +Compiling calc_array_partitioning.F... +zmat_spectral_range.F:55:72: - 154 | $ call errquit (pname//"n1 must equal n2") + 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_inv.F:240:72: @@ -21489,6 +21520,11 @@ 62 | $ call errquit (pname//"size of ainv must match size of a") | 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_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") @@ -21580,9 +21616,6 @@ Compiling rt_tddft_vec_quad.F... Compiling rt_tddft_excite.F... Compiling rt_tddft_checkpoint.F... -Compiling rt_tddft_zora_scale.F... -Compiling rt_tddft_project.F... -Compiling rt_tddft_zdens_tot_movecs.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -21633,12 +21666,8 @@ 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_restart.F... -Compiling rt_tddft_mocap.F... -Compiling rt_tddft_calc_dip_contribs.F... -Compiling rt_tddft_spatialcap.F... -Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... +Compiling rt_tddft_zora_scale.F... +Compiling rt_tddft_project.F... rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -21669,14 +21698,19 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_calc_dip_contribs.F:207:25: +Compiling rt_tddft_zdens_tot_movecs.F... +Compiling rt_tddft_restart.F... +Compiling rt_tddft_mocap.F... +Compiling rt_tddft_calc_dip_contribs.F... +rt_tddft_calc.F:363:31: - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 2 + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 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)). + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_spatialcap.F... rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -21693,42 +21727,16 @@ 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -rt_tddft_excite.F:376:47: - - 376 | val = val * rt_tddft_hann_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:378:51: - - 378 | val = val * rt_tddft_gaussian_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:380:51: - - 380 | val = val * rt_tddft_sin2ramp_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:80:72: - - 80 | call rt_tddft_update_fields (params, tt) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_excite.F:94:33: - - 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha - | 1 -...... - 412 | call rt_tddft_vec_zero (fvec) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). -rt_tddft_calc.F:363:31: +Compiling rt_tddft_spatial_potential.F... +rt_tddft_calc_dip_contribs.F:207:25: - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 + 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) + | 2 ...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). + 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling rt_tddft_complex_evals.F... rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -21759,14 +21767,34 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_complex_evals.F:246:29: +rt_tddft_excite.F:376:47: - 242 | call ga_brdcst(100001, diff, msglen, 0) - | 2 + 376 | val = val * rt_tddft_hann_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:378:51: + + 378 | val = val * rt_tddft_gaussian_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:380:51: + + 380 | val = val * rt_tddft_sin2ramp_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:80:72: + + 80 | call rt_tddft_update_fields (params, tt) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_excite.F:94:33: + + 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha + | 1 ...... - 246 | call ga_brdcst(100002, imax, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 412 | call rt_tddft_vec_zero (fvec) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -21787,6 +21815,14 @@ 370 | $ g_zaproj, g_movecs_gs, g_zaback) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_complex_evals.F:246:29: + + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 +...... + 246 | call ga_brdcst(100002, imax, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -21889,11 +21925,6 @@ Compiling rt_tddft_input_field.F... Compiling rt_tddft_input_print.F... Compiling rt_tddft_input_excite.F... -Compiling rt_tddft_input_tolerances.F... -Compiling rt_tddft_input_visualization.F... -Compiling rt_tddft_input_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.)) @@ -21902,14 +21933,20 @@ 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: +Compiling rt_tddft_input_tolerances.F... +Compiling rt_tddft_input_visualization.F... +Compiling rt_tddft_input_mocap.F... +Compiling rt_tddft_input_spatialcap.F... +rt_tddft_input_field.F:218:72: - 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)). + 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_input_field.F:467:72: + + 467 | call rt_tddft_field_rtdb_put (rtdb, nfields, this_field) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) rt_tddft_input_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) @@ -21918,6 +21955,15 @@ 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +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)). +Compiling rt_tddft_input.F... rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -21965,16 +22011,6 @@ 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input_field.F:218:72: - - 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_input_field.F:467:72: - - 467 | call rt_tddft_field_rtdb_put (rtdb, nfields, this_field) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) rt_tddft_input_excite.F:223:72: 223 | call rt_tddft_excite_rtdb_put (rtdb, nexcites, excite) @@ -21995,19 +22031,6 @@ Compiling rt_tddft_init_fock2e.F... Compiling rt_tddft_init_geoms.F... Compiling rt_tddft_init_rtdb.F... -Compiling rt_tddft_init_check_params.F... -Compiling rt_tddft_init_overlap_canorg.F... -Compiling rt_tddft_init_common.F... -Compiling rt_tddft_clean.F... -Compiling task_rt_tddft.F... -rt_tddft_init_common.F:79:22: - - 66 | $ mt_dbl, 1, local_d_conv)) then - | 2 -...... - 79 | $ mt_log, 1, dft_converged)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_init_coulcdfit.F:217:72: 217 | params%iwhat_max = iwhat_max @@ -22038,6 +22061,10 @@ 44 | integer fd | ^ note: 'fd' was declared here +Compiling rt_tddft_init_check_params.F... +Compiling rt_tddft_init_overlap_canorg.F... +Compiling rt_tddft_init_common.F... +Compiling rt_tddft_clean.F... rt_tddft_init_rtdb.F:38:22: 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// @@ -22046,11 +22073,20 @@ 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling task_rt_tddft.F... rt_tddft_init_check_params.F:41:72: 41 | call rt_tddft_init_check_fields (params) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_init_common.F:79:22: + + 66 | $ mt_dbl, 1, local_d_conv)) then + | 2 +...... + 79 | $ mt_log, 1, dft_converged)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/init' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o @@ -22101,14 +22137,14 @@ Compiling prop_magnus_ord2_interpol.F... Compiling prop_magnus_ord2_step.F... Compiling prop_rk4.F... -exp_pseries.F:81:72: +exp_diag.F:66:72: - 81 | $ call errquit (pname//"n1 must equal n2") + 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -exp_diag.F:66:72: +exp_pseries.F:81:72: - 66 | $ call errquit (pname//"n1 must equal n2") + 81 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/propagators' @@ -22243,23 +22279,11 @@ 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_wefg_scalar.F... Compiling calc_x2c_hfc_scalar.F... Compiling write_x2c_pc_dip.F... Compiling read_x2c_pc_dip.F... -Compiling x2c_utils.F... -Compiling x2c_scf.F... -calc_x2c_1e_scalar_ga.F:688:13: - - 688 | 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) @@ -22300,6 +22324,18 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +calc_x2c_1e_scalar_ga.F:688:13: + + 688 | info = ga_cholesky('L', g_m, -1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +Compiling x2c_utils.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) +Compiling x2c_scf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/x2c' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/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 @@ -22328,10 +22364,6 @@ Compiling open_3ci.F... Compiling put_3cints.F... Compiling get_3cints.F... -Compiling rimp2.F... -Compiling dgecop.F... -Compiling lnblnk.f... -Compiling max_v_diag.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -22340,14 +22372,25 @@ 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... Compiling rimp2_timers.F... Compiling pr_corr_map.F... Compiling prog_report.F... Compiling xf3ci_mem12.F... Compiling iamax.f... +rimp2_parm.F:31:20: + + 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) + | 2 +...... + 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling rimp2_e_mem.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rimp2' rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -22356,14 +22399,7 @@ 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)). -rimp2_parm.F:31:20: - - 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) - | 2 -...... - 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rimp2' rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -22391,18 +22427,18 @@ Compiling stpr_cheker.F... Compiling stpr_chkhess.F... Compiling stpr_clnstp.F... -Compiling stpr_cross.f... Compiling stpr_cneed.f... -Compiling stpr_driver.F... +Compiling stpr_cross.f... Compiling stpr_fndmde.F... +Compiling stpr_driver.F... Compiling stpr_formup.F... -Compiling stpr_hesupd.F... Compiling stpr_gmass.f... +Compiling stpr_hesupd.F... Compiling stpr_hmass.f... Compiling stpr_inihes.F... Compiling stpr_face.F... -Compiling stpr_matout.f... Compiling stpr_locate.f... +Compiling stpr_matout.f... Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... Compiling stpr_mktri.f... @@ -22411,6 +22447,7 @@ 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)) @@ -22419,7 +22456,6 @@ 484 | if (.not.rtdb_get(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling stpr_putbck.f... stpr_face.F:454:62: 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -22431,8 +22467,8 @@ Compiling stpr_readsq.F... Compiling stpr_save.F... Compiling stpr_setmass.f... -Compiling stpr_stepcor.F... Compiling stpr_stepper.f... +Compiling stpr_stepcor.F... Compiling stpr_sumstc.F... Compiling stpr_tprntd.f... Compiling stpr_uprcase.f... @@ -22488,6 +22524,19 @@ Compiling lbfgs_utils.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' +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)) @@ -22512,19 +22561,6 @@ 190 | 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-b.F:4127:50: 4125 | do 30 j = 2, n @@ -22772,6 +22808,15 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' Compiling tropt_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' +Compiling tropt_input.F... +tropt_input.F:48:59: + + 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) + | 2 +...... + 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) @@ -22795,15 +22840,6 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling tropt_input.F... -tropt_input.F:48:59: - - 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/liboptim.lock @@ -22939,6 +22975,22 @@ 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cphf_solve2.F:166:11: + + 159 | $ lshift)) lshift=0.0 + | 2 +...... + 166 | $ maxiter)) maxiter = 50 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cphf_solve2.F:238:61: + + 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve.F:156:11: 152 | $ lshift)) lshift=0.0d0 @@ -22971,22 +23023,6 @@ 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve2.F:166:11: - - 159 | $ lshift)) lshift=0.0 - | 2 -...... - 166 | $ maxiter)) maxiter = 50 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve2.F:238:61: - - 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve3.F:227:11: 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call @@ -23014,26 +23050,19 @@ Making libraries in ccsd make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ccsd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ccsd' -Compiling ccden_driver.F... Compiling ccden_interm2.F... +Compiling ccden_driver.F... Compiling ccden_1pdm.F... Compiling ccsd_driver.F... Compiling ccsd_sortmo.F... Compiling geaxpy.F... Compiling ccden_2pdma.F... -Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... +Compiling ccden_2pdmb.F... Compiling ccden_interm4.F... Compiling aoccsd2.F... Compiling ccsd_itm.F... -Compiling ccsd_t2pm.F... Compiling ccsd_itm_omp.F... -Compiling ccsd_pampt2.F... -Compiling ccsd_pampt3.F... -Compiling ccsd_idx1.F... -Compiling ccsd_idx2.F... -Compiling ccsd_idx34.F... -Compiling ccsd_tengy.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -23050,7 +23079,11 @@ 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_trpdrv.F... +Compiling ccsd_t2pm.F... +Compiling ccsd_pampt2.F... +Compiling ccsd_pampt3.F... +Compiling ccsd_idx1.F... +Compiling ccsd_idx2.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -23059,6 +23092,8 @@ 319 | 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_idx34.F... +Compiling ccsd_tengy.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -23083,28 +23118,13 @@ 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_trpdrv_omp.F... +Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_nb.F... +Compiling ccsd_trpdrv_omp.F... Compiling ccsd_trpdrv_omp_mixprec.F... Compiling moints_trp.F... Compiling ccsd.F... Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -Compiling ccsd_iterdrv2.F... -Compiling ccsd_mktask.F... -Compiling ccsd_mkt2.F... -ccsd_get_param.F:21:22: - - 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. - | 2 - 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', - 21 | $ MT_INT, 1, maxit)) maxit = 20 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... -Compiling ccsd_rdtrpo.F... -Compiling qstat.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -23240,6 +23260,20 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ccsd_get_param.F... +Compiling ccsd_iterdrv2.F... +ccsd_get_param.F:21:22: + + 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. + | 2 + 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', + 21 | $ MT_INT, 1, maxit)) maxit = 20 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_mktask.F... +Compiling ccsd_mkt2.F... +Compiling ccsd_pdiis.F... +Compiling ccsd_trpmo.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -23256,7 +23290,10 @@ 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_rdtrpo.F... +Compiling qstat.F... Compiling cputime.F... +Compiling rddcom.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') @@ -23265,10 +23302,10 @@ 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 rddcom.F... Compiling ccsd_input.F... Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... +Compiling ccsd_pzamp.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -23333,7 +23370,6 @@ 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_pzamp.F... Compiling ccsd_zsig1.F... Compiling ccsd_zsig2.F... Compiling ccsd_z2pm.F... @@ -23357,8 +23393,8 @@ Compiling vib_bcalc.F... Compiling vib_bend.F... Compiling vib_bstr.F... -Compiling vib_chkhess.F... Compiling vib_cebdab.F... +Compiling vib_chkhess.F... Compiling vib_clean.F... Compiling vib_cross.F... Compiling vib_dsquar.F... @@ -23367,20 +23403,11 @@ Compiling vib_gtors.F... Compiling vib_hmass.F... Compiling vib_libe.F... -Compiling vib_prdata.F... Compiling vib_nmass.F... +Compiling vib_prdata.F... Compiling vib_prntpd.F... Compiling vib_rdinp.F... Compiling vib_setup.F... -Compiling vib_tors.F... -Compiling vib_transp.F... -Compiling vib_vib.F... -Compiling vib_wmatrix.F... -Compiling vib_zmatin.F... -Compiling vib_wrtfreq.F... -Compiling vib_istep.F... -Compiling vib_intense.F... -Compiling vib_thermo.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -23389,10 +23416,26 @@ 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_tors.F... +Compiling vib_transp.F... +Compiling vib_vib.F... +Compiling vib_wmatrix.F... +Compiling vib_wrtfreq.F... +Compiling vib_zmatin.F... +Compiling vib_intense.F... +Compiling vib_istep.F... Compiling vib_phonon.F... Compiling vib_zone_input.F... +Compiling vib_thermo.F... Compiling vib_input.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' +vib_wrtfreq.F:199:50: + + 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) + | 2 +...... + 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_thermo.F:105:72: 105 | S_elec = R_gas*log(dble(multiplicity)) @@ -23421,22 +23464,6 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -vib_istep.F:252:33: - - 248 | & mt_dbl,1,step_size)) then - | 2 -...... - 252 | & mt_log,1,overwrite_files)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -vib_wrtfreq.F:199:50: - - 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) - | 2 -...... - 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -23445,6 +23472,15 @@ 138 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -23482,29 +23518,14 @@ 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_ohvao.F... -Compiling mcscf_ohvmo.F... -Compiling mcscf_prcnd.F... -Compiling mcscf_orb.F... -Compiling mcscf_debug.F... -Compiling mcscf_input.F... -Making all in detci -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' -mcscf_input.F:75:59: - - 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -23521,14 +23542,6 @@ 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) -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)) @@ -23545,6 +23558,14 @@ 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)). +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_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -23553,14 +23574,9 @@ 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)). +Compiling mcscf_ohvmo.F... +Compiling mcscf_orb.F... +Compiling mcscf_prcnd.F... mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -23617,6 +23633,7 @@ 1474 | call ga_put(g_u,jj,jj,jj,jj,xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling mcscf_debug.F... mcscf_aux.F:1476:36: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) @@ -23633,6 +23650,25 @@ 1477 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling mcscf_input.F... +Making all in detci +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' +mcscf_input.F:75:59: + + 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +mcscf_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-7.2.3/build-openmpi/src/mcscf/detci' @@ -23669,25 +23705,16 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/prepar' Compiling prepar.F... Compiling pre_admin.F... -Compiling pre_align.F... Compiling pre_ang.F... +Compiling pre_align.F... Compiling pre_atmscn.F... Compiling pre_atnam.F... Compiling pre_atnum.F... -Compiling pre_atrad.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_charge.F... -Compiling pre_center.F... -Compiling pre_check.F... -Compiling pre_crop.F... -Compiling pre_collaps.F... -Compiling pre_dih.F... -Compiling pre_dihimp.F... pre_admin.F:178:72: 178 | return @@ -23698,10 +23725,16 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here +Compiling pre_bonds.F... +Compiling pre_boxsiz.F... +Compiling pre_center.F... +Compiling pre_check.F... +Compiling pre_charge.F... +Compiling pre_collaps.F... +Compiling pre_crop.F... +Compiling pre_dih.F... +Compiling pre_dihimp.F... Compiling pre_dihsel.F... -Compiling pre_dimens.F... -Compiling pre_disres.F... -Compiling pre_dummy.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -23710,15 +23743,6 @@ 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_equiv.F... -Compiling pre_excl.F... -Compiling pre_ffield.F... -Compiling pre_fix.F... -Compiling pre_frgsiz.F... -Compiling pre_frgrd.F... -Compiling pre_gensgm.F... -Compiling pre_hnames.F... -Compiling pre_his.F... pre_collaps.F:45:26: 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) @@ -23735,21 +23759,46 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here +Compiling pre_dimens.F... +Compiling pre_disres.F... +Compiling pre_dummy.F... +Compiling pre_equiv.F... +Compiling pre_excl.F... +Compiling pre_ffield.F... +Compiling pre_fix.F... +Compiling pre_frgsiz.F... +Compiling pre_frgrd.F... +Compiling pre_gensgm.F... +Compiling pre_his.F... +Compiling pre_hnames.F... Compiling pre_hybrid.F... +pre_ffield.F:264:9: + + 264 | if(icomb.ne.jcomb) then + | ^ +Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] +pre_ffield.F:39:56: + + 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb + | ^ +note: 'jcomb' was declared here Compiling pre_imp.F... Compiling pre_input.F... -Compiling pre_links.F... Compiling pre_master.F... -Compiling pre_merge.F... +Compiling pre_links.F... Compiling pre_misfit.F... +Compiling pre_merge.F... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... +Compiling pre_mknoe.F... +Compiling pre_mkrst.F... +Compiling pre_mkseq.F... +Compiling pre_mksgm.F... pre_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_mklist.F... -Compiling pre_mkfrg.F... -Compiling pre_mknoe.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -23770,6 +23819,7 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here +Compiling pre_mktop.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -23820,10 +23870,6 @@ 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_mkrst.F... -Compiling pre_mkseq.F... -Compiling pre_mksgm.F... -Compiling pre_mktop.F... Compiling pre_modify.F... Compiling pre_multip.F... Compiling pre_namiup.F... @@ -23834,20 +23880,10 @@ Compiling pre_params.F... Compiling pre_parcnv.F... Compiling pre_paths.F... -pre_ffield.F:264:9: - - 264 | if(icomb.ne.jcomb) then - | ^ -Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] -pre_ffield.F:39:56: - - 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb - | ^ -note: 'jcomb' was declared here Compiling pre_paths2.F... Compiling pre_pdbseq.F... -Compiling pre_protein.F... Compiling pre_pdbsiz.F... +Compiling pre_protein.F... Compiling pre_rdgeom.F... Compiling pre_rdpdb.F... Compiling pre_rstmod.F... @@ -23857,12 +23893,11 @@ Compiling pre_removw.F... Compiling pre_rename.F... Compiling pre_repeat.F... -Compiling pre_rotate.F... Compiling pre_rot.F... +Compiling pre_rotate.F... 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 @@ -23903,12 +23938,13 @@ 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... +Compiling pre_seqsiz.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) -Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... @@ -23916,8 +23952,8 @@ Compiling pre_short.F... Compiling pre_slvnum.F... Compiling pre_slvrd.F... -Compiling pre_solvat.F... Compiling pre_slvsiz.F... +Compiling pre_solvat.F... Compiling pre_task.F... Compiling pre_term.F... Compiling pre_third.F... @@ -23926,9 +23962,9 @@ Compiling pre_torang.F... Compiling pre_transl.F... Compiling pre_wrtnam.F... +Compiling pre_wrtnoe.F... Compiling pre_wrtpdb.F... Compiling pre_wrtpmf.F... -Compiling pre_wrtnoe.F... Compiling pre_wrtpov.F... Compiling pre_wrtrst.F... Compiling pre_wrtseq.F... @@ -23954,40 +23990,16 @@ Compiling esp_elemom.F... Compiling esp_esp.F... Compiling esp_fastesp.F... -Compiling esp_fit.F... Compiling esp_getden.F... -Compiling esp_getx.F... +Compiling esp_fit.F... Compiling esp_getg.F... +Compiling esp_getx.F... Compiling esp_grdcnt.F... -Compiling esp_input.F... Compiling esp_grid.F... +Compiling esp_input.F... Compiling esp_malloc.F... Compiling esp_matinv.F... Compiling esp_out.F... -esp_input.F:441:53: - - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) - | 2 -...... - 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_input.F:444:51: - - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) - | 2 -...... - 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_input.F:451:54: - - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) - | 2 -...... - 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling esp_plt.F... esp_grid.F:70:31: @@ -24025,6 +24037,30 @@ 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +esp_input.F:441:53: + + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + | 2 +...... + 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +esp_input.F:444:51: + + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + | 2 +...... + 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +esp_input.F:451:54: + + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + | 2 +...... + 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/esp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libesp.lock @@ -24067,22 +24103,27 @@ Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' -Compiling xc_d2expl.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling hess_anal.F... +Compiling hess_energyinit.F... Compiling hess_init.F... Compiling hess_check.F... -Compiling hess_energyinit.F... Compiling nucdd_cont.F... Compiling nucdd_calc.F... Compiling oned_calc.F... Compiling onedd_cont.F... +Compiling xc_d2expl.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling get_wdens.F... Compiling onedd_calc.F... -Compiling twodd_cont.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)). Compiling hess_dipder.F... -Compiling twodd_coul_ex.F... -Compiling shell_fock_build.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -24107,15 +24148,6 @@ 118 | & 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 shell_fock_build_cam.F... hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -24132,10 +24164,13 @@ 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 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... -Compiling sx_dra.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -24152,9 +24187,8 @@ 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling sx_dra.F... Compiling hess_wrt.F... -Compiling hess_restart.F... -Compiling hess_hssout.F... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -24163,13 +24197,6 @@ 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_print.F... -Compiling hess_tidy.F... -Compiling uhf_fock_setup.F... -Compiling uhf_fock_finish.F... -Compiling print_dens_bit.F... -Compiling shell_fock_build_ext.F... -Compiling hess_utils.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -24178,6 +24205,14 @@ 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... +Compiling uhf_fock_finish.F... +Compiling print_dens_bit.F... +Compiling shell_fock_build_ext.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -24186,6 +24221,7 @@ 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 hess_utils.F... Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... @@ -24232,11 +24268,11 @@ Compiling prtri.F... Compiling selci_icopy.f... Compiling selci_yacobi.f... -Compiling tred1.f... Compiling tqlrat.f... +Compiling tred1.f... Compiling loadw.F... -Compiling rdhint.F... Compiling rdhcon.f... +Compiling rdhint.F... Compiling rdhwmt.f... Compiling rdconf.f... Compiling upkcon.F... @@ -24246,11 +24282,6 @@ Compiling bserch.F... Compiling readh.F... Compiling selci_renorm.f... -Compiling selci_sread.f... -Compiling selci_swrite.f... -Compiling pkcon.F... -Compiling wthcon.f... -Compiling wtconf.f... tqlrat.f:145:72: 145 | h = g * p / r @@ -24271,6 +24302,11 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here +Compiling selci_sread.f... +Compiling selci_swrite.f... +Compiling pkcon.F... +Compiling wthcon.f... +Compiling wtconf.f... Compiling vadd.f... Compiling idmin.f... Compiling isum.f... @@ -24279,6 +24315,9 @@ Compiling axb.f... Compiling axbt.f... Compiling gettim.f... +Compiling cputm.c... +Compiling minit.F... +Compiling mxmb.f... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -24337,10 +24376,7 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling cputm.c... -Compiling minit.F... Compiling selci_check.f... -Compiling mxmb.f... Compiling davids.F... Compiling sigma.F... Compiling conf.F... @@ -24348,8 +24384,24 @@ Compiling initci.F... 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) + | 2 +...... + 185 | call ga_brdcst(102, ndone, mitob(1), 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -24393,27 +24445,11 @@ 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 loada.F... +Compiling mkinta.F... Compiling pconls.F... -davids.F:185:26: - - 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) - | 2 -...... - 185 | call ga_brdcst(102, ndone, mitob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling mkindb.f... Compiling makeh.F... +Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... Compiling makehd.F... @@ -24439,43 +24475,6 @@ Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... -Compiling slect.F... -Compiling tester.F... -Compiling mkdele.F... -Compiling e0mp2.F... -Compiling mkvc.F... -ptidy.F:46:22: - - 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) - | 2 -...... - 46 | call snd(23, ept, mdtob(nroot), node0, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ptidy.F:49:22: - - 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) - | 2 -...... - 49 | call snd(26, irange, mitob(21), node0, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ptidy.F:74:25: - - 64 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ptidy.F:78:25: - - 64 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -24524,12 +24523,48 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling slect.F... +ptidy.F:46:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 46 | call snd(23, ept, mdtob(nroot), node0, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:49:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 49 | call snd(26, irange, mitob(21), node0, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ptidy.F:74:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:78:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tester.F... +Compiling mkdele.F... +Compiling mkvc.F... +Compiling e0mp2.F... Compiling mpdele.F... Compiling stool.F... Compiling restk.F... Compiling restin.F... Compiling orbanal.F... -Compiling mxma.f... Compiling selci_hpp.F... stool.F:74:22: @@ -24563,6 +24598,7 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libselci.lock @@ -24575,20 +24611,18 @@ Making libraries in dplot make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' -Compiling dplot.F... Compiling get_grid.F... Compiling create_contour.F... +Compiling dplot.F... Compiling dmat.F... -Compiling errmem.F... Compiling get_dens.F... +Compiling errmem.F... Compiling dplot_input.F... Compiling get_charges.F... Compiling dplot_defgrid.F... Compiling dplot_dump.F... Compiling dplot_dos.F... Compiling ao_rdm_read.F... -Compiling get_diffden.F... -Compiling get_transden.F... dplot_input.F:299:58: 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) @@ -24615,6 +24649,26 @@ 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 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling get_transden.F... +Compiling get_diffden.F... +dplot.F:448:72: + + 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) + | ^ +Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] +dplot.F:44:61: + + 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off + | ^ +note: 'atom_off' was declared here get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24662,14 +24716,6 @@ 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) -dplot_dos.F:86:11: - - 84 | & 1,nstep)) nstep=1000 - | 2 - 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, - 86 | & 1,sigma)) sigma=0.025d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24717,16 +24763,6 @@ 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) -dplot.F:448:72: - - 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) - | ^ -Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] -dplot.F:44:61: - - 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off - | ^ -note: 'atom_off' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdplot.lock @@ -24741,13 +24777,13 @@ Compiling mp2_grad.F... Compiling mp2_energy.F... Compiling mp2_grad_doit.F... -Compiling mp2_make_tot_dens.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_input.F... Compiling mp2_make_nos.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mp2_grad' mp2_input.F:126:56: @@ -24806,14 +24842,6 @@ 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)) @@ -24830,6 +24858,14 @@ 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, '+') @@ -24914,28 +24950,25 @@ Compiling hnd_spind.F... Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... -Compiling hnd_mtpole.F... Compiling hnd_mtpcon.F... Compiling prop_input.F... -Compiling prop.F... -Compiling prp.F... -Compiling hnd_mulken.F... -Compiling wnbofile.F... -hnd_elfmap.F:140:35: +Compiling hnd_mtpole.F... +prop_input.F:886:43: - 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) - | 2 + 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 ...... - 140 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 + 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_elfmap.F:275:44: +prop_input.F:419:26: - 274 | call ecce_print1('EField components',MT_DBL,elf,3) - | 2 - 275 | call ecce_print1('EField',MT_DBL,elfld,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 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:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -24952,22 +24985,21 @@ 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: +hnd_elfmap.F:140:35: - 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 + 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) + | 2 ...... - 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) - | 1 + 140 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -prop_input.F:419:26: +hnd_elfmap.F:275:44: - 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)). + 274 | call ecce_print1('EField components',MT_DBL,elf,3) + | 2 + 275 | call ecce_print1('EField',MT_DBL,elfld,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) @@ -24976,14 +25008,6 @@ 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) -prop.F:59:48: - - 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) - | 2 -...... - 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -24992,8 +25016,6 @@ 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)). -Compiling wefgfile.F... -Compiling whypfile.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -25012,14 +25034,6 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here -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... -Compiling hnd_giaox.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -25060,19 +25074,28 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hnd_hyperfine_zora.F... -whypfile.F:302:72: - - 302 | open (lfn, file=fname_hyp, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: +Compiling prop.F... +Compiling prp.F... +Compiling hnd_mulken.F... +Compiling wnbofile.F... +Compiling wefgfile.F... +Compiling whypfile.F... +Compiling wgshiftfile.F... +Compiling wshldfile.F... +prop.F:59:48: - 82 | integer lfn - | ^ -note: 'lfn' was declared here -Compiling hnd_gshift_zora.F... -Compiling hnd_giaox_zora.F... + 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_prp_get_dens.F... +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 @@ -25089,6 +25112,26 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling hnd_hyperfine_zora.F... +Compiling hnd_gshift_zora.F... +Compiling hnd_giaox_zora.F... +hnd_giaox.F:287:64: + + 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_giaox.F:832:60: + + 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) + | 2 + 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) + 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling int_giao_1ega.F... wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -25099,6 +25142,16 @@ 73 | integer lfn | ^ note: 'lfn' was declared here +whypfile.F:302:72: + + 302 | open (lfn, file=fname_hyp, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +whypfile.F:82:17: + + 82 | integer lfn + | ^ +note: 'lfn' was declared here wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') @@ -25109,30 +25162,9 @@ 85 | integer lfn | ^ note: 'lfn' was declared here -Compiling int_giao_1ega.F... Compiling giao_aotomo.F... -hnd_giaox.F:287:64: - - 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_giaox.F:832:60: - - 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) - | 2 - 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) - 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_diag.F... Compiling hnd_spinspin.F... -Compiling hnd_sdfc.F... -Compiling hnd_psoten.F... -Compiling hnd_dsoten.F... -Compiling prop_atom.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -25143,6 +25175,8 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here +Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -25163,34 +25197,9 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -hnd_spinspin.F:318:54: - - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 -...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling hnd_dsoten.F... +Compiling prop_atom.F... Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... -aoresponse_driver.F:215:21: - - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: - - 704 | if (.not.ga_destroy(g_temp)) call - | 2 -...... - 942 | if (.not.ga_destroy(g_vectors)) call - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -25215,16 +25224,15 @@ 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) -aoresponse_driver_new.F:256:21: +hnd_spinspin.F:318:54: - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 ...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 + 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 aoresponse_beta.F... -Compiling aor_write_roadata.F... +Compiling aoresponse_driver_new.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -25235,7 +25243,25 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling aoresponse_beta2.F... +aoresponse_driver.F:215:21: + + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 215 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +aoresponse_driver.F:942:26: + + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 942 | if (.not.ga_destroy(g_vectors)) call + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling int_mpole_1ega.F... +Compiling aoresponse.F... +Compiling aoresponse_beta.F... giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta @@ -25256,6 +25282,14 @@ 23 | integer npol,ntot | ^ note: 'ntot' was declared here +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.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -25264,25 +25298,8 @@ 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... -aoresponse_beta2.F:452:58: - - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -aoresponse_beta.F:568:58: - - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aor_write_roadata.F... +Compiling aoresponse_beta2.F... giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -25303,7 +25320,15 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here -Compiling aor_r1_beta.F... +aoresponse_beta.F:568:58: + + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling fiao_f1_movecs.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -25328,6 +25353,16 @@ 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: + + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aor_r1_tensor_giao.F... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -25336,28 +25371,8 @@ 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling aor_r1_beta.F... 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)). -Compiling aor_get_fiaoints.F... aor_r1_tensor.F:391:72: 391 | & g_temp) ! in : scratch GA array @@ -25368,80 +25383,16 @@ 128 | double precision ga_trace_diag,coeffre,coeffim | ^ note: 'coeffim' was declared here -Compiling aor_get_giaoints.F... -Compiling aoresponse_giao_rhs.F... -Compiling get_alfaorbeta_reim.F... -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 ibo_localization.F... -Compiling localization_driver.F... -Compiling pm_localization.F... -Compiling hnd_vec_write.F... -aoresponse_giao_rhs.F:294:64: - - 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling giao_b1_movecs_tools.F... -Compiling task_raman.F... -Compiling aor_r1_beta_anl_tools.F... -localization_driver.F:496:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localization_driver.F:542:53: +Compiling giao_b1_movecs.F... +Compiling fiao_b1_movecs.F... +giao_b1_movecs.F:355:26: - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 + 217 | & mt_int, 1,ndata)) call + | 2 ...... - 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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:49:46: - - 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:49:46: - - 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:37:52: - - 37 | double precision a(6),axs(3,3),eig(3),conv2MHz - | ^ -note: 'conv2mhz' was declared here + 355 | & mt_log, 1,.true.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -25490,18 +25441,72 @@ 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) -Compiling raman_input.F... -Compiling raman.F... -Compiling waimfile.F... -raman_input.F:93:58: +Compiling get_vecB1.F... +Compiling get_vecF1.F... +fiao_b1_movecs.F:217:26: - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 + 159 | & mt_int, 1,ndata)) call + | 2 ...... - 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) - | 1 + 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 hnd_eldmap_grid.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:49:46: + + 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:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +Compiling aor_get_fiaoints.F... +hnd_hyperfine_zora.F:569:43: + + 569 | & skew*conv2MHz, + | ^ +Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:37:52: + + 37 | double precision a(6),axs(3,3),eig(3),conv2MHz + | ^ +note: 'conv2mhz' was declared here +Compiling aor_get_giaoints.F... +Compiling aoresponse_giao_rhs.F... +Compiling get_alfaorbeta_reim.F... +Compiling CalcPerturbedTDPmat1.F... +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.)) + | 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)). +aoresponse_giao_rhs.F:294:64: + + 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ibo_localization.F... +Compiling pm_localization.F... +Compiling hnd_vec_write.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -25522,7 +25527,23 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -Compiling prop_moldenfile.F... +localization_driver.F:496:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +localization_driver.F:542:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling giao_b1_movecs_tools.F... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -25543,6 +25564,21 @@ 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... +Compiling raman_input.F... +Compiling raman.F... +Compiling waimfile.F... +raman_input.F:93:58: + + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 +...... + 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling 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)) @@ -25551,8 +25587,6 @@ 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... waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -25561,6 +25595,16 @@ 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_grid.F... +Compiling prop_polfromsos.F... +giao_b1_movecs_tools.F:78:60: + + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 +...... + 758 | $ calc_type_save)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -25591,14 +25635,6 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here -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)). task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -25623,22 +25659,6 @@ 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -raman.F:576:61: - - 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) - | 2 -...... - 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -raman.F:1164:31: - - 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -...... - 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -25659,6 +25679,22 @@ 5075 | & val_ov_1e,val_ov_eSji | ^ Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] +raman.F:576:61: + + 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) + | 2 +...... + 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +raman.F:1164:31: + + 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +...... + 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -25696,8 +25732,8 @@ Compiling solv_data.F... Compiling cosmo_smd_output.F... Compiling cosmo_vem_output.F... -Compiling cosmo_fibonacci.F... Compiling cosmo_lebedev.F... +Compiling cosmo_fibonacci.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/solvation' mnsol_interface.F:62:58: @@ -25776,14 +25812,6 @@ Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... Compiling cosmo_thomson.F... -cosmo_input.F:181:51: - - 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 181 | $ 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_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -25792,6 +25820,14 @@ 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:181:51: + + 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 181 | $ 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)). grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -25800,6 +25836,14 @@ 197 | $ int_mb(k_efciat))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cosmo_charges.F:102:55: + + 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 102 | 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:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -25848,14 +25892,6 @@ 1295 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cosmo_charges.F:102:55: - - 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 102 | 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_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -25959,11 +25995,19 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw' USE_OPENMP undefined USE_OPENMP undefined -Compiling nwpw_default.F... Compiling nwpw_input.F... +Compiling nwpw_default.F... Compiling nwpw_vectors_input.F... Making all in nwpwlib make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib' +nwpw_default.F:165:54: + + 151 | > frac_coord) + | 2 +...... + 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). nwpw_vectors_input.F:243:51: 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -25980,14 +26024,6 @@ 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -nwpw_default.F:165:54: - - 151 | > frac_coord) - | 2 -...... - 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) @@ -26332,8 +26368,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/D1dB' Compiling D1dB.F... Compiling Dne.F... -Compiling Dnex.F... Compiling skew.F... +Compiling Dnex.F... Compiling Dne_omp.F... Compiling D1dB-mpi.F... Compiling D1dBs-mpi.F... @@ -26353,14 +26389,6 @@ 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:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -26401,6 +26429,14 @@ 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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:3216:22: 1027 | > Ain(shift), 2*npack1, @@ -26611,8 +26647,8 @@ Compiling generate_map_indexes.F... Compiling hilbert.c... Compiling hcurve.c... -Compiling trans.F... Compiling olist.c... +Compiling trans.F... Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... Compiling D3dB-mpi.F... @@ -26778,6 +26814,78 @@ 1987 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +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)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -26864,78 +26972,6 @@ 2508 | 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)), @@ -27368,8 +27404,8 @@ Making all in K1dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/K1dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/K1dB' -Compiling K1dB-mpi.F... Compiling K1dB.F... +Compiling K1dB-mpi.F... K1dB-mpi.F:73:27: 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -28234,8 +28270,8 @@ Compiling cloak.F... Compiling cram.F... Compiling balance.F... -Compiling G_init.F... Compiling c_balance.F... +Compiling G_init.F... Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... @@ -28431,9 +28467,9 @@ Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... @@ -28443,8 +28479,8 @@ Compiling katm_list.F... Compiling fcoord.f... Compiling seperate_molpsp.F... -Compiling ion_scaling_atoms.F... Compiling seperate_pointcharge.F... +Compiling ion_scaling_atoms.F... seperate_molpsp.F:199:72: 199 | do i=1,nion3 @@ -28663,18 +28699,14 @@ 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... -Compiling grids.c... -Compiling atom.c... -Compiling schrodin.c... -Compiling pauli.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -28700,67 +28732,6 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -teter_parse.c: In function 'teter_parse_': -teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 101 | int argc; - | ^~~~ -teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 90 | double r0,xx; - | ^~ -qmmm_parse.c: In function 'qmmm_parse_': -qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 93 | int argc; - | ^~~~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ -pauli.c: In function 'R_Pauli_Fixed_E': -pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 365 | node, - | ^~~~ -In file included from pspsolve.c:19: -rpspsolve.c: In function 'rpspsolve_': -rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] - 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ -rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -atom.c: In function 'solve_Scattering_State_Atom': -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ -cpi_parse.c: In function 'cpi_parse_': -cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 99 | int argc,value; - | ^~~~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ -grids.c: In function 'dealloc_Grid': -grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 142 | printf(" address: %lx\n", grid); - | ~~^ ~~~~ - | | | - | | double * - | long unsigned int -grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 147 | printf("%lx ", cur->grid); - | ~~^ ~~~~~~~~~ - | | | - | | double * - | long unsigned int carter_parse.c: In function 'carter_parse_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; @@ -28822,7 +28793,38 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -Compiling dirac.c... +cpi_parse.c: In function 'cpi_parse_': +cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 99 | int argc,value; + | ^~~~ +teter_parse.c: In function 'teter_parse_': +teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 101 | int argc; + | ^~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ +In file included from pspsolve.c:19: +rpspsolve.c: In function 'rpspsolve_': +rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] + 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); + | ^~~~~~~~ +rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +qmmm_parse.c: In function 'qmmm_parse_': +qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 93 | int argc; + | ^~~~ +qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] + 86 | 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') @@ -28830,6 +28832,50 @@ get_word.c:28:11: note: 'c' was declared here 28 | int c,i; | ^ +Compiling grids.c... +grids.c: In function 'dealloc_Grid': +grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 142 | printf(" address: %lx\n", grid); + | ~~^ ~~~~ + | | | + | | double * + | long unsigned int +grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 147 | printf("%lx ", cur->grid); + | ~~^ ~~~~~~~~~ + | | | + | | double * + | long unsigned int +Compiling atom.c... +Compiling schrodin.c... +Compiling pauli.c... +Compiling dirac.c... +Compiling zora.c... +Compiling dft.c... +atom.c: In function 'solve_Atom': +atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] + 314 | int it, converged, sz; + | ^~ +atom.c: In function 'solve_Scattering_State_Atom': +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int st; + | ^~ +atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ +pauli.c: In function 'R_Pauli_Fixed_E': +pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 365 | node, + | ^~~~ +zora.c: In function 'R_ZORA': +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ +zora.c: In function 'R_ZORA_Fixed_E': +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: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, @@ -28838,7 +28884,6 @@ 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; | ^~ -Compiling zora.c... dirac.c: In function 'R_Dirac_FixedLogDeriv': dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, @@ -28852,21 +28897,11 @@ 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:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ -zora.c: In function 'R_ZORA_Fixed_E': -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 dirac_exchange.c... +Compiling hartree.c... dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 162 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -28879,6 +28914,7 @@ 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... perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] @@ -28889,6 +28925,8 @@ | ^~~~~~~~ Compiling perdew_zunger.c... Compiling vosko.c... +Compiling pbe_exchange.c... +Compiling pbe_correlation.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; @@ -28909,17 +28947,19 @@ 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 revpbe_exchange.c... -Compiling pbe_correlation.c... -Compiling revpbe_correlation.c... -Compiling becke_exchange.c... -Compiling lyp_correlation.c... -Compiling hamann.c... pbe_exchange.c: In function 'R_PBE96_Exchange': 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... +pspsolve.c: In function 'pspsolve_': +pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] + 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; + | ^~~~~~~~~~ +revpbe_exchange.c: In function 'R_revPBE_Exchange': +revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 50 | double sevensixth; @@ -28934,6 +28974,7 @@ schrodin.c:46:16: note: 'de' was declared here 46 | double E, de, | ^~ +Compiling revpbe_correlation.c... revpbe_correlation.c: In function 'R_revPBE_Correlation': revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 52 | double sevensixth; @@ -28941,11 +28982,7 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -Compiling troullier.c... +Compiling becke_exchange.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; @@ -28968,6 +29005,7 @@ becke_exchange.c:37:15: warning: unused variable 'z4' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ +Compiling lyp_correlation.c... becke_exchange.c:37:12: warning: unused variable 'z5' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ @@ -28980,7 +29018,7 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -Compiling xpansion.c... +Compiling hamann.c... lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; @@ -28988,37 +29026,28 @@ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ +Compiling troullier.c... +Compiling xpansion.c... troullier.c: In function 'solve_Troullier': troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 191 | double al,amesh,rmax,Zion; | ^~~~~ +hamann.c: In function 'solve_Hamann': +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 gaussj.c... -pspsolve.c: In function 'pspsolve_': -pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] - 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; - | ^~~~~~~~~~ Compiling vanderbilt.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; - | ^~~~ -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ Compiling xpansion2.c... Compiling psp1d.c... Compiling generate_rho_semicore.c... Compiling debug.c... +Compiling rhamann.c... +Compiling rtroullier.c... +Compiling rpsp.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; @@ -29035,17 +29064,18 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -Compiling rhamann.c... -Compiling rtroullier.c... -Compiling rpsp.c... -rtroullier.c: In function 'solve_RelTroullier': -rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 173 | double al, amesh, rmax, Zion; - | ^~~~~ rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ +vanderbilt.c: In function 'solve_Vanderbilt': +vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 209 | double al,amesh,Zion; + | ^~~~~ +rtroullier.c: In function 'solve_RelTroullier': +rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 173 | double al, amesh, rmax, Zion; + | ^~~~~ rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -29056,7 +29086,6 @@ rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] 73 | int p, p1, p2; | ^~ -Making all in paw_atom rpsp.c: At top level: rpsp.c:53:23: warning: 'clocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; @@ -29064,14 +29093,8 @@ 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-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' -hamann.c: In function 'solve_Hamann': -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, - | ^~~~~~~~~ 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); @@ -29079,13 +29102,19 @@ xpansion.c:281:12: note: 'ddelta' was declared here 281 | double ddelta; | ^~~~~~ -rhamann.c: In function 'solve_RelHamann': -rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 423 | R_Correlation_DFT (f, Vc, &ec, &pc); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -rhamann.c:193:17: note: 'w1l_prime' was declared here - 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; - | ^~~~~~~~~ +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; + | ^~~~ 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); @@ -29093,6 +29122,13 @@ xpansion.c:376:12: note: 'ddelta' was declared here 376 | double ddelta; | ^~~~~~ +rhamann.c: In function 'solve_RelHamann': +rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 423 | R_Correlation_DFT (f, Vc, &ec, &pc); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +rhamann.c:193:17: note: 'w1l_prime' was declared here + 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; + | ^~~~~~~~~ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' Compiling paw_atom_driver.c... Compiling paw_atom.c... @@ -29100,54 +29136,12 @@ Compiling paw_scattering.c... Compiling paw_schrodin.c... Compiling paw_pauli.c... -Compiling paw_orbitals.c... Compiling paw_kinetic_energy.c... +Compiling paw_orbitals.c... Compiling paw_potential.c... Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... Compiling paw_hartree.c... -Compiling paw_core.c... -Compiling paw_comp_charge.c... -Compiling paw_ion.c... -Compiling paw_matrix_elements.c... -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_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_basis.c: In function 'paw_generate_projectors_vanderbilt': -paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] - 645 | double max_phi; - | ^~~~~~~ -paw_basis.c: In function 'paw_generate_projectors_blochl': -paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] - 854 | double **test_matrix; - | ^~~~~~~~~~~ -paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] - 843 | double max_phi; - | ^~~~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ -paw_basis.c: In function 'paw_scattering_test': -paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 1453 | int Ngrid; - | ^~~~~ -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); @@ -29302,27 +29296,58 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ +paw_atom.c: In function 'paw_init_paw_atom': +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ paw_scattering.c: In function 'paw_solve_paw_scattering': paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 110 | int Ngrid; | ^~~~~ +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ +paw_basis.c: In function 'paw_init_paw_basis': +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ +paw_basis.c: In function 'paw_generate_projectors_vanderbilt': +paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] + 645 | double max_phi; + | ^~~~~~~ +paw_basis.c: In function 'paw_generate_projectors_blochl': +paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] + 854 | double **test_matrix; + | ^~~~~~~~~~~ +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] + 843 | double max_phi; + | ^~~~~~~ +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); + | ^~~~~~~~~~ +paw_basis.c: In function 'paw_scattering_test': +paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 1453 | int Ngrid; + | ^~~~~ +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ +Compiling paw_core.c... +Compiling paw_comp_charge.c... +Compiling paw_ion.c... +Compiling paw_matrix_elements.c... Compiling paw_pred_cor.c... Compiling paw_loggrid.c... Compiling paw_bisect.c... Compiling paw_error_function.c... Compiling paw_get_inverse.c... Compiling paw_my_constants.c... -Compiling paw_utilities.c... -Compiling paw_output.c... -Compiling paw_sdir.c... -Compiling paw_my_memory.c... -paw_output.c: In function 'paw_generate_basis_file': -paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] - 39 | double** psi_ps0; - | ^~~~~~~ -paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] - 26 | double tmp; - | ^~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -29351,6 +29376,17 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling paw_utilities.c... +Compiling paw_output.c... +Compiling paw_sdir.c... +Compiling paw_my_memory.c... +paw_output.c: In function 'paw_generate_basis_file': +paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] + 39 | double** psi_ps0; + | ^~~~~~~ +paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] + 26 | double tmp; + | ^~~ paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -29404,9 +29440,14 @@ Compiling pair_dist.F... Compiling pair_dist2.F... Compiling pair_distab.F... -Compiling auto_corr.F... -Compiling generate_unfolded_xyz.F... -Compiling matrix.f... +cpmd_properties.F:163:36: + + 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) + | 2 +...... + 163 | > mt_dbl,9,unita)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -29414,17 +29455,12 @@ 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... Compiling is_sORd.F... Compiling psi_filefind.F... -Compiling simp.F... -cpmd_properties.F:163:36: - - 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) - | 2 -...... - 163 | > mt_dbl,9,unita)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling v_psi_filefind.F... Compiling getfilling.F... Compiling CIF_write.F... @@ -29432,18 +29468,13 @@ Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... -Compiling cpsi_data.F... Compiling cellgeometry.F... +Compiling cpsi_data.F... Compiling psi_data.F... Compiling butter.F... Compiling print_elapsed_time.F... Compiling log_integrate.F... Compiling nwpw_parse.F... -Compiling nwpw_matrix_invert.F... -Compiling analysis_expansion_coef.F... -Compiling nwpw_double_factorial.F... -Compiling nwpw_kbpp_ray.F... -Compiling nwpw_talker.c... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -29452,6 +29483,9 @@ 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)) @@ -29460,6 +29494,12 @@ 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... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; @@ -29468,14 +29508,7 @@ nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 250 | int sock = 0, valread; | ^~~~~~~ -Compiling nwpw_gaunt.F... -Compiling nwpw_expression.F... -Compiling nwpw_compcharge.F... -Compiling nwpw_emachine.c... -Compiling nwpw_gintegrals3.F... -Compiling nwpw_xc.F... -Compiling BA_memory.F... -Compiling nwpw_vosko.F... +Compiling beom.F... nwpw_emachine.c: In function 'nwpw_gencode': nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; @@ -29487,6 +29520,7 @@ nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ +Compiling task_paulsmatrix.F... nwpw_emachine.c: In function 'nwpw_fmachine': nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; @@ -29495,9 +29529,6 @@ nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ -Compiling btdb.F... -Compiling beom.F... -Compiling task_paulsmatrix.F... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -29524,13 +29555,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling nwpw_cosmo.F... Compiling nwpw_born.F... -Compiling nwpw_gga.F... Compiling nwpw_cdft.F... Compiling nwpw_fftpack3d.F... -Compiling nwpw_SpecialKummer.F... -Compiling nwpw_GaussBessel.F... -Compiling nwpw_WGaussian.F... -Compiling nwpw_gauss_weights.F... nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -29587,6 +29613,22 @@ 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_cdft.F:65:32: + + 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) + | 2 +...... + 65 | > nion,dbl_mb(qcdft(1)))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +nwpw_born.F:156:60: + + 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) + | 2 +...... + 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -29651,22 +29693,16 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -nwpw_cdft.F:65:32: - - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 -...... - 65 | > nion,dbl_mb(qcdft(1)))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -nwpw_born.F:156:60: - - 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) - | 2 -...... - 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling nwpw_gaunt.F... +Compiling nwpw_compcharge.F... +Compiling nwpw_gintegrals3.F... +Compiling nwpw_xc.F... +Compiling nwpw_vosko.F... +Compiling nwpw_gga.F... +Compiling nwpw_SpecialKummer.F... +Compiling nwpw_GaussBessel.F... +Compiling nwpw_WGaussian.F... +Compiling nwpw_gauss_weights.F... nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -31178,9 +31214,9 @@ Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' -Compiling feff6Lib.F... Compiling md_xs_input.F... Compiling md_xs.F... +Compiling feff6Lib.F... md_xs_input.F:125:50: 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) @@ -31345,10 +31381,10 @@ Compiling nwpwxc_x_tpss03.F... Compiling nwpwxc_x_wpbe.F... Compiling nwpwxc_x_vs98.F... -Compiling nwpwxc_c_ft97.F... Compiling nwpwxc_c_b95.F... -Compiling nwpwxc_c_m05.F... +Compiling nwpwxc_c_ft97.F... Compiling nwpwxc_c_lyp.F... +Compiling nwpwxc_c_m05.F... Compiling nwpwxc_c_m06.F... Compiling nwpwxc_c_m11.F... Compiling nwpwxc_c_opt.F... @@ -31364,10 +31400,6 @@ 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... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -31378,6 +31410,10 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here +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... @@ -31385,6 +31421,10 @@ 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... +Compiling nwpwxc_x_ssbD_1.F... +Compiling nwpwxc_c_perdew81.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; @@ -31392,6 +31432,22 @@ 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_perdew86.F... +Compiling nwpwxc_x_pw91.F... +nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] + 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here + 553 | double Gec_b0_rb,Gec_b0_rbrb; + | ^~~~~~~~~ +nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] + 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here + 552 | double Gec_a0_ra,Gec_a0_rara; + | ^~~~~~~~~ +Compiling nwpwxc_x_pw6.F... +Compiling nwpwxc_x_b86b.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -31413,6 +31469,12 @@ 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) +Compiling nwpwxc_x_scan.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxc_vdw3c.F:1311:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31477,32 +31539,6 @@ 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) -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxc_xc_kt1.F... -Compiling nwpwxc_x_ssbD_1.F... -Compiling nwpwxc_c_spbe.F... -Compiling nwpwxc_c_perdew81.F... -Compiling nwpwxc_c_perdew86.F... -Compiling nwpwxc_x_pw91.F... -nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] - 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here - 553 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ -nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] - 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here - 552 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ -Compiling nwpwxc_x_b86b.F... -Compiling nwpwxc_x_pw6.F... -Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh using existing dftd3.tgz @@ -31682,59 +31718,24 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/libraryps' Making all in pspw make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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-7.2.3/build-openmpi/src/nwpw/pspw/lib' Making all in psi make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/psi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/psi' Compiling dipole.F... Compiling dipole_efield.F... +Compiling psi.F... Compiling orthocheck.f... Compiling psi_spin2.F... -Compiling psi.F... Compiling geodesic.F... -Compiling psi_read.F... +Compiling geodesic2.F... Compiling Grassman.F... Compiling psi_dmatrix.F... +Compiling psi_read.F... Compiling psi_write.F... -Compiling geodesic2.F... Compiling rho_write.F... -Compiling v_psi_read.F... -Compiling rho_read.F... -Compiling v_psi_write.F... -Compiling psi_new.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) - | 2 -...... - 92 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:100:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 99 | msglen = 3 - 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:107:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_write.F:90:26: 89 | call iwrite(6,version,1) @@ -31742,36 +31743,22 @@ 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:101:26: - - 100 | call iwrite(6,version,1) - | 2 - 101 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: +Grassman.F:805:21: - 100 | call iwrite(6,version,1) - | 2 + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 ...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:82:25: - - 81 | call iread(5,version,1) - | 2 - 82 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:104:56: + 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: - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 ...... - 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 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) @@ -31788,14 +31775,6 @@ 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_new.F:138:42: - - 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) - | 2 -...... - 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). psi_read.F:93:25: 92 | call iread(5,version,1) @@ -31859,6 +31838,7 @@ 307 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_read.F... psi_read.F:472:22: 92 | call iread(5,version,1) @@ -31923,22 +31903,6 @@ 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) -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_write.F:105:26: 104 | call iwrite(6,version,1) @@ -32002,12 +31966,82 @@ 586 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:82:25: + + 81 | call iread(5,version,1) + | 2 + 82 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:104:56: + + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_psi_read.F... +Compiling v_psi_write.F... +Compiling psi_new.F... +Compiling v_psi_new.F... +psi_new.F:138:42: + + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 +...... + 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +v_psi_write.F:101:26: + + 100 | call iwrite(6,version,1) + | 2 + 101 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_write.F:104:26: + + 100 | call iwrite(6,version,1) + | 2 +...... + 104 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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) + | 2 +...... + 92 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:100:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 99 | msglen = 3 + 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:107:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_history.F... Compiling psi_write_filename.F... -Compiling v_psi_new.F... Compiling psi_read_filename.F... -Compiling polarizability.F... -Compiling berry_phase_pol.F... psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -32039,7 +32073,7 @@ 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 rho_symmetrizer.F... +Compiling polarizability.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -32103,6 +32137,8 @@ 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:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -32542,9 +32578,9 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/coulomb' Compiling coulomb.F... Compiling coulomb2.F... -Compiling coulomb_screened_small.F... Compiling coulomb_screened.F... Compiling coulomb_filter.F... +Compiling coulomb_screened_small.F... coulomb2.F:399:27: 285 | call D3dB_rc_fft3f(2,dbl_mb(glr(1))) @@ -32653,10 +32689,6 @@ Compiling pbesol.f... Compiling revpbe.f... Compiling blyp.f... -Compiling bnl2007_x.F... -Compiling b3lyp.F... -Compiling hsepbe.F... -Compiling beef_gga.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -32673,7 +32705,6 @@ 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 pw92c.f... v_mexc.F:387:72: 387 | fdn(1) = xfdn(1) @@ -32694,6 +32725,49 @@ 41 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +Compiling b3lyp.F... +v_bwexc_euv.F:94:72: + + 94 | tmp(1) = fdn(1) + | ^ +Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:36:33: + + 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) + | ^ +note: 'fdn' declared here +v_bwexc_euv.F:398:72: + + 398 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:36: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_bwexc_euv.F:394:72: + + 394 | fn(1) = xfn(1) + | ^ +Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:28: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfn' declared here +v_bwexc_euv.F:398:72: + + 398 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:36: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +Compiling bnl2007_x.F... +Compiling hsepbe.F... v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -32794,46 +32868,8 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -v_bwexc_euv.F:94:72: - - 94 | tmp(1) = fdn(1) - | ^ -Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:36:33: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) - | ^ -note: 'fdn' declared here -v_bwexc_euv.F:398:72: - - 398 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:36: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_bwexc_euv.F:394:72: - - 394 | fn(1) = xfn(1) - | ^ -Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:28: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfn' declared here -v_bwexc_euv.F:398:72: - - 398 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:36: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here +Compiling beef_gga.f... +Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... Compiling scan.f... @@ -32903,9 +32939,9 @@ Making all in hfx make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/hfx' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/hfx' -Compiling pspw_hfx.F... Compiling pspw_shfx.F... Compiling pspw_hfx_localized.F... +Compiling pspw_hfx.F... pspw_hfx_localized.F:306:23: 296 | > psi_r,1, @@ -33113,8 +33149,8 @@ Compiling MOTION.F... Compiling psp.F... Compiling psp_olddebug.F... -Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... +Compiling psp_cmp_dE_Qlm.F... Compiling psp_stress.F... Compiling semicore.F... Compiling semicore_force.F... @@ -33204,6 +33240,26 @@ 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:817:38: + + 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:817:38: + + 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))) @@ -33234,26 +33290,6 @@ 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:817:38: - - 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:817:38: - - 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) @@ -33445,6 +33481,36 @@ 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:200:18: + + 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:200:18: + + 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:200:18: + + 200 | integer G(3),npack1,nion,nu + | ^ +note: 'g[2]' was declared here psp.F:4339:22: 4337 | call iread(5,psp_type,1) @@ -33786,36 +33852,6 @@ 4812 | > 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:200:18: - - 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:200:18: - - 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:200:18: - - 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)) @@ -33928,62 +33964,6 @@ Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... -pspw_diis.F:78:26: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 78 | call ycopy(max_list,d,1,c,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_diis.F:79:35: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 79 | call ycopy(max_list*max_list,B,1,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_lmbfgs.F:91:36: - - 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) - | 2 -...... - 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:93:40: - - 30 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:111:25: - - 99 | > dbl_mb(ss(1)), - | 2 -...... - 111 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:116:39: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:116:55: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -34032,6 +34012,30 @@ 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs3.F:93:25: + + 86 | > dbl_mb(ss(1)), + | 2 +...... + 93 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_diis.F:78:26: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 78 | call ycopy(max_list,d,1,c,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_diis.F:79:35: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 79 | call ycopy(max_list*max_list,B,1,A,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) pspw_rmmdiis.F:144:41: 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) @@ -34056,14 +34060,46 @@ 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_lmbfgs3.F:93:25: +pspw_lmbfgs.F:91:36: - 86 | > dbl_mb(ss(1)), + 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) + | 2 +...... + 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:93:40: + + 30 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:111:25: + + 99 | > dbl_mb(ss(1)), | 2 ...... - 93 | > s, + 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs.F:116:39: + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:116:55: + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -34174,10 +34210,6 @@ Compiling kbppv3-stress.F... Compiling setup_kbpp.f... Compiling kbpp_ray.F... -Compiling integrate_kbppv3.f... -Compiling integrate_kbppv3_new.f... -Compiling integrate_kbppv3_ray.f... -Compiling integrate_stress.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -34186,29 +34218,6 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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) hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -34257,22 +34266,6 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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) pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34321,6 +34314,14 @@ 450 | 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)) + | 2 +...... + 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:461:23: 427 | call dwrite(2,unita,9) @@ -34337,6 +34338,14 @@ 462 | call dwrite(2,core_ion_energy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_formatter.F:98:58: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:467:23: 427 | call dwrite(2,unita,9) @@ -34425,27 +34434,53 @@ 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: +kbppv3-stress.F:100:27: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + 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) +psp_stress_formatter.F:79:33: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... - 78 | > mt_dbl,1,rlocal) + 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: +psp_stress_formatter.F:108:58: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + 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 integrate_kbppv3.f... +Compiling integrate_kbppv3_new.f... +Compiling integrate_kbppv3_ray.f... +Compiling integrate_stress.F... Compiling integrate_stress_new.F... Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... -Compiling integrate_kbpp_orb.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34477,11 +34512,10 @@ 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_kbpp_orb.F... Compiling integrate_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... -Compiling kbppv3d_stress.F... -Compiling integrate_kbppv3d.f... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -34522,6 +34556,10 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3d_stress.F... +Compiling integrate_kbppv3d.f... +Compiling integrate_d_stress.F... +Compiling integrate_kbppv3d_new.f... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -34545,17 +34583,8 @@ 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_d_stress.F... -Compiling integrate_kbppv3d_new.f... -Compiling kbppv3e.F... Compiling integrate_d_stress_new.F... -Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... -Compiling integrate_e_stress.F... -Compiling integrate_kbppv3e_ray.f... -Compiling integrate_e_stress_new.F... -Compiling integrate_e_stress_ray.F... +Compiling kbppv3e.F... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34612,6 +34641,8 @@ 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... +Compiling integrate_kbppv3e.f... kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34635,6 +34666,11 @@ 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... +Compiling integrate_e_stress.F... +Compiling integrate_e_stress_new.F... +Compiling integrate_e_stress_ray.F... kbppv3d.F:297:72: 297 | > ierr) @@ -34711,17 +34747,59 @@ Compiling wvfnc_new.F... Compiling wvfnc_expander_input.F... Compiling wvfnc_expander.F... -Compiling wvfnc_ionize.F... Compiling wvfnc_reformat.F... +Compiling wvfnc_ionize.F... Compiling wvfnc_adjust.F... Compiling wvfnc_convert_restricted.F... Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... Compiling v_wvfnc_new.F... -Compiling pspw_wannier_input.F... -Compiling pspw_wannier.F... -Compiling silvestrelli_minimize.F... -Compiling silvestrelli_overlap.F... +wvfnc_reformat.F:67:19: + + 66 | call iread(5,version,1) + | 2 + 67 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:70:19: + + 66 | call iread(5,version,1) + | 2 +...... + 70 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:82:20: + + 81 | call iwrite(6,version,1) + | 2 + 82 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:85:20: + + 81 | call iwrite(6,version,1) + | 2 +...... + 85 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:122:24: + + 68 | call dread(5,unita,9) + | 2 +...... + 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:123:24: + + 83 | call dwrite(6,unita2,9) + | 2 +...... + 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_expander.F:63:19: 62 | call iread(5,version,1) @@ -34744,6 +34822,14 @@ 76 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_init_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_expander.F:79:20: 75 | call iwrite(6,version,1) @@ -34768,14 +34854,6 @@ 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_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)) @@ -34792,115 +34870,6 @@ 254 | > 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_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)). -pspw_wannier_input.F:104:60: - - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 -...... - 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:90:20: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: - - 89 | call iwrite(6,version,1) - | 2 -...... - 93 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: - - 91 | call dwrite(6,unita,9) - | 2 -...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:60:19: - - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:63:19: - - 59 | call iread(5,version,1) - | 2 -...... - 63 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:78:20: - - 77 | call iwrite(6,version,1) - | 2 - 78 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:81:20: - - 77 | call iwrite(6,version,1) - | 2 -...... - 81 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:102:23: - - 61 | call dread(5,unita,9) - | 2 -...... - 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:105:24: - - 79 | call dwrite(6,unita,9) - | 2 -...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:115:19: - - 59 | call iread(5,version,1) - | 2 -...... - 115 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:118:19: - - 59 | call iread(5,version,1) - | 2 -...... - 118 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_init.F:56:57: 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) @@ -34932,75 +34901,6 @@ 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_new.F:60:20: - - 59 | call iwrite(6,version,1) - | 2 - 60 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: - - 59 | call iwrite(6,version,1) - | 2 -...... - 63 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: - - 61 | call dwrite(6,unita,9) - | 2 -...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_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_new.F:169:20: 168 | call iwrite(6,version,1) @@ -35048,52 +34948,6 @@ 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_ionize.F:84:19: - - 83 | call iread(5,version,1) - | 2 - 84 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:87:19: - - 83 | call iread(5,version,1) - | 2 -...... - 87 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:102:20: - - 101 | call iwrite(6,version,1) - | 2 - 102 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:105:20: - - 101 | call iwrite(6,version,1) - | 2 -...... - 105 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:128:23: - - 85 | call dread(5,unita,9) - | 2 -...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:134:26: - - 103 | call dwrite(6,unita,9) - | 2 -...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -35204,11 +35058,192 @@ 407 | call iread(4,ne0,2) | 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)) + | 2 +...... + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +v_wvfnc_init.F:90:20: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:93:20: + + 89 | call iwrite(6,version,1) + | 2 +...... + 93 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:103:22: + + 91 | call dwrite(6,unita,9) + | 2 +...... + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +v_wvfnc_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_new.F:60:20: + + 59 | call iwrite(6,version,1) + | 2 + 60 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_new.F:63:20: + + 59 | call iwrite(6,version,1) + | 2 +...... + 63 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_new.F:73:22: + + 61 | call dwrite(6,unita,9) + | 2 +...... + 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:84:19: + + 83 | call iread(5,version,1) + | 2 + 84 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:87:19: + + 83 | call iread(5,version,1) + | 2 +...... + 87 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:102:20: + + 101 | call iwrite(6,version,1) + | 2 + 102 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:60:19: + + 59 | call iread(5,version,1) + | 2 + 60 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:63:19: + + 59 | call iread(5,version,1) + | 2 +...... + 63 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:78:20: + + 77 | call iwrite(6,version,1) + | 2 + 78 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:105:20: + + 101 | call iwrite(6,version,1) + | 2 +...... + 105 | call iwrite(6,nne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:81:20: + + 77 | call iwrite(6,version,1) + | 2 +...... + 81 | call iwrite(6,nne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:102:23: + + 61 | call dread(5,unita,9) + | 2 +...... + 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_convert_restricted.F:105:24: + + 79 | call dwrite(6,unita,9) + | 2 +...... + 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:128:23: + + 85 | call dread(5,unita,9) + | 2 +...... + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:134:26: + + 103 | call dwrite(6,unita,9) + | 2 +...... + 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_convert_restricted.F: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) +Compiling pspw_wannier_input.F... +Compiling pspw_wannier.F... +Compiling silvestrelli_overlap.F... +Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... +pspw_wannier_input.F:104:60: + + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 2 +...... + 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... -Compiling pspw_translate.F... silvestrelli_overlap.F:60:72: 60 | psis = rgrid(1) + n2ft3d @@ -35219,8 +35254,8 @@ 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here +Compiling pspw_translate.F... Compiling expand_cell.F... -Compiling wvfnc_expand_cell.F... pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -35237,6 +35272,15 @@ 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)). silvestrelli_overlap_old.F:53:72: 53 | psic = rgrid(1) @@ -35293,14 +35337,7 @@ 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 band_reformat_c_wvfnc.F... silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -35311,29 +35348,7 @@ 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -Compiling band_reformat_c_wvfnc.F... Compiling makenodefunctions.F... -makenodefunctions.F:113:72: - - 113 | call psi_derivative_f(itype,gx,gy,gz,psir) - | 1 -Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) -makenodefunctions.F:133:28: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -makenodefunctions.F:133:33: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -35444,6 +35459,27 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +makenodefunctions.F:113:72: + + 113 | call psi_derivative_f(itype,gx,gy,gz,psir) + | 1 +Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) +makenodefunctions.F:133:28: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +makenodefunctions.F:133:33: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/makepsi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -35467,15 +35503,11 @@ Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... Compiling psi_lmbda3.f... -Compiling psi_lmbda_omp.F... -Compiling fei_output.F... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] -Compiling dipole_motion.F... -Compiling pspw_et.F... cpsd_input.F:136:54: 116 | > geometry_optimize) @@ -35524,8 +35556,7 @@ 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling runsocket.F... -Compiling inner_loop.F... +Compiling psi_lmbda_omp.F... cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -35542,6 +35573,11 @@ 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... +Compiling inner_loop.F... runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -35621,10 +35657,6 @@ Compiling cgmdv5.F... Compiling mmmdv1.F... Compiling cgsd_noit_energy.F... -Compiling cgsd_energy.F... -Compiling cgsd_excited.F... -Compiling cgsd_oep_eigenvalues.F... -Compiling cgminimize.F... pspw_energy.F:65:51: 49 | > runme)) @@ -35649,6 +35681,8 @@ 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_energy.F... +Compiling cgsd_excited.F... cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35705,70 +35739,72 @@ 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: +Compiling cgsd_oep_eigenvalues.F... +cgoptimize1.F:716:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1079 | > 3,dipole) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1082:25: +cgoptimize1.F:719:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1082 | > 3,cdipole) + 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1092:25: +cgoptimize1.F:729:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1092 | > 9,stress) + 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmdv5.F:1095:25: +cgoptimize1.F:732:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1095 | > 6,lstress) + 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: +cgmdv5.F:1079:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 716 | > 3,dipole) + 1079 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: +cgmdv5.F:1082:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 1082 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +cgmdv5.F:1092:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 1092 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: +cgmdv5.F:1095:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgminimize.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -35842,6 +35878,18 @@ Compiling bybminimize0.F... Compiling bybminimize.F... Compiling bybminimize2.F... +Compiling sdminimize.F... +Compiling nominimize.F... +cgsdv5.F:648:13: + + 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:20: + + 61 | real*8 EV,EVQ,pi,rs + | ^ +note: 'evq' was declared here bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -35852,11 +35900,19 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here -Compiling sdminimize.F... -Compiling nominimize.F... -Compiling pspw_director.F... Compiling md_energy.F... +cgoptimize1.F:429:13: + + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:27: + + 75 | integer opt_algorithm + | ^ +note: 'opt_algorithm' was declared here Compiling kp_structure.F... +Compiling pspw_director.F... pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -35893,26 +35949,6 @@ 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:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' 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:75:27: - - 75 | integer opt_algorithm - | ^ -note: 'opt_algorithm' was declared here cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -35934,15 +35970,15 @@ Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' Making all in APC -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... Compiling analysis.F... Compiling orb_pop.F... Compiling orb_pop_kawai.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' -Compiling orb.F... Compiling orb_pop_aorb.F... +Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... orb.F:75:45: @@ -36291,7 +36327,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.a pspw_LJ.o echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.a @@ -36300,6 +36335,7 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Making all in pspw_Q make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' Compiling pspw_Q.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' @@ -36544,16 +36580,6 @@ Compiling lcao_init_dn.F... 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))) - | 2 -...... - 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -36586,6 +36612,7 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling lcao_write_psi.F... lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -36602,6 +36629,14 @@ 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)). +wvfnc_new_lcao_density.F:371:29: + + 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) + | 2 +...... + 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:40:72: 40 | vpsi = vlr_l(1) @@ -36612,6 +36647,7 @@ 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) @@ -36688,9 +36724,9 @@ Compiling paw_utils.F... Compiling io_utils.F... Compiling chkerr.F... +Compiling bessel_transform.F... Compiling double_factorial.f... Compiling paw_gauss_weights.F... -Compiling bessel_transform.F... Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] @@ -36978,9 +37014,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_special_functions' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_special_functions' Compiling paw_spher_func.F... +Compiling paw_gamma_function.F... Compiling paw_double_factorial.F... Compiling paw_hypergeom1F1.F... -Compiling paw_gamma_function.F... paw_hypergeom1F1.F:12:48: 12 | DOUBLE PRECISION FUNCTION PAW_HYPERGEOM1F1 (N, L, Z) @@ -37838,8 +37874,8 @@ 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) @@ -37878,9 +37914,25 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cell_optimize' Compiling paw_stress_numerical.F... -Compiling paw_cell_optimize.F... Compiling paw_stress_fd.F... +Compiling paw_cell_optimize.F... Compiling paw_update_unitcell.F... +paw_cell_optimize.F:42:32: + + 34 | > mt_int,1,optimize_strategy) + | 2 +...... + 42 | > mt_int,6,optimize_lattice) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +paw_cell_optimize.F:46:32: + + 34 | > mt_int,1,optimize_strategy) + | 2 +...... + 46 | > mt_dbl,6,lattice_tolerances) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) @@ -37937,22 +37989,6 @@ 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:42:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 42 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_cell_optimize.F:46:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 46 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). paw_update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) @@ -37992,10 +38028,10 @@ 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' Compiling band_gradient.F... Compiling band_stress.F... band_energy.F:69:51: @@ -38019,18 +38055,14 @@ Compiling c_cgsd_energy.F... Compiling c_cgsd_noit_energy.F... Compiling c_cgsd_energy_gradient.F... +Compiling c_cgsd_excited.F... Compiling c_cgsd_energy_stress.F... Compiling c_cgminimize.F... -Compiling c_cgsd_excited.F... Compiling c_cgminimize2.F... Compiling c_bfgsminimize.F... Compiling c_cgminimizeABC.F... Compiling c_bfgsminimizeABC.F... Compiling c_bybminimize0.F... -Compiling c_bybminimize.F... -Compiling c_bybminimize2.F... -Compiling c_sdminimize.F... -Compiling c_nominimize.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -38039,22 +38071,8 @@ 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) -c_bybminimize2.F:318:20: - - 283 | > dbl_mb(rho_in(1)),1, - | 2 -...... - 318 | > dcpl_mb(rho_out(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_bybminimize2.F:319:20: - - 284 | > dbl_mb(rho_junk(1)),1) - | 2 -...... - 319 | > dcpl_mb(rho_junk(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling c_bybminimize.F... +Compiling c_bybminimize2.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -38079,6 +38097,24 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_sdminimize.F... +Compiling c_nominimize.F... +c_bybminimize2.F:318:20: + + 283 | > dbl_mb(rho_in(1)),1, + | 2 +...... + 318 | > dcpl_mb(rho_out(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_bybminimize2.F:319:20: + + 284 | > dbl_mb(rho_junk(1)),1) + | 2 +...... + 319 | > dcpl_mb(rho_junk(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_minimizer.F:652:72: 652 | > 3*nion,dbl_mb(fion(1))) @@ -38103,8 +38139,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/structure' Compiling band_structure.F... Compiling band_interpolate_structure.F... -Compiling band_kp_structure.F... Compiling band_fft_structure.F... +Compiling band_kp_structure.F... band_structure.F:693:38: 567 | > isize,dbl_mb(eigs_dos(1)))) then @@ -38406,16 +38442,12 @@ 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... Compiling integrate_kbpp_band_nonlocal_new.F... -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_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38447,32 +38479,6 @@ 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_band_stress_nonlocal_new.F... -Compiling integrate_kbpp_band_stress_local_new.F... -Compiling integrate_kbpp_band_stress_ray.F... -kbpp_band_stress.F:106:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbpp_band_stress.F:110:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_stress.F:316:23: - - 315 | call iwrite(2,version,1) - | 2 - 316 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38512,66 +38518,43 @@ 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling HGH_band_local.F... -Compiling HGH_band_nonlocal.F... -Compiling Tesseral_band.F... -Compiling Spherical_band.F... -Compiling hghpp_band.F... -Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... -Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling integrate_kbpp_e_band_nonlocal_new.F... -Compiling integrate_kbpp_e_band_local.F... -Compiling integrate_kbpp_e_band_local_new.F... -kbpp_e_band.F:125:48: +Compiling cpsp_stress_formatter_auto.F... +Compiling kbpp_band_stress.F... +kbpp_band_stress.F:106:27: - 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: + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbpp_band_stress.F:110:27: - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 ...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 + 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: +Compiling integrate_kbpp_band_stress_local.F... +kbpp_band_stress.F:316:23: - 384 | call iwrite(2,psp_type,1) + 315 | call iwrite(2,version,1) | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) + 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_e_band_ray.F... -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_band_stress_nonlocal.F... +Compiling integrate_kbpp_band_stress_ray.F... +Compiling integrate_kbpp_band_stress_local_new.F... +Compiling integrate_kbpp_band_stress_nonlocal_new.F... +Compiling HGH_band_local.F... +Compiling HGH_band_nonlocal.F... +Compiling Tesseral_band.F... +Compiling Spherical_band.F... +Compiling hghpp_band.F... +Compiling rkbpp_band.F... +Compiling kbpp_e_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38620,6 +38603,55 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling 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) rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -38683,8 +38715,11 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +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... Compiling kbpp_e_band_stress.F... -Compiling integrate_kbpp_e_band_stress_local.F... rkbpp_band.F:854:72: 854 | return @@ -38695,20 +38730,6 @@ 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... -rkbpp_band.F:761:72: - - 761 | f(k)=a*vv*rho(k) - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38732,6 +38753,21 @@ 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... +Compiling integrate_kbpp_e_band_stress_local_new.F... +rkbpp_band.F:761:72: + + 761 | f(k)=a*vv*rho(k) + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here +Compiling integrate_kbpp_e_band_stress_ray.F... +Compiling integrate_kbpp_e_band_stress_nonlocal.F... +Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/kbpp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/kbpp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.lock @@ -38771,6 +38807,53 @@ 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:188:20: + + 187 | call iwrite(6,version,1) + | 2 + 188 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:197:20: + + 187 | call iwrite(6,version,1) + | 2 +...... + 197 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:219:24: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:305:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 305 | call dwrite(6,rz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:307:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 307 | call dwrite(6,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:309:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 309 | call dwrite(6,ry,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) @@ -38833,53 +38916,100 @@ 128 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:188:20: +c_wvfnc_adjust.F:169:19: - 187 | call iwrite(6,version,1) + 168 | call iread(5,version,1) + | 2 + 169 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:172:19: + + 168 | call iread(5,version,1) + | 2 +...... + 172 | call iread(5,ne0,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:179:20: + + 178 | call iwrite(6,version,1) | 2 - 188 | call iwrite(6,ngrid,3) + 179 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:197:20: +c_wvfnc_adjust.F:182:20: - 187 | call iwrite(6,version,1) + 178 | call iwrite(6,version,1) | 2 ...... - 197 | call iwrite(6,ne,2) + 182 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:219:24: +c_wvfnc_adjust.F:227:22: - 189 | call dwrite(6,unita,9) - | 2 + 168 | call iread(5,version,1) + | 2 ...... - 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** - | 1 + 227 | call iread(3,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:230:22: + + 168 | call iread(5,version,1) + | 2 +...... + 230 | call iread(3,nex,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:248:28: + + 170 | call dread(5,unita,9) + | 2 +...... + 248 | call dread(5,dcpl_mb(cfull_indx),2*nfft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:305:30: +c_wvfnc_adjust.F:310:26: - 189 | call dwrite(6,unita,9) - | 2 + 180 | call dwrite(6,unita,9) + | 2 ...... - 305 | call dwrite(6,rz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:307:30: + 310 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_adjust.F:463:19: - 189 | call dwrite(6,unita,9) - | 2 + 168 | call iread(5,version,1) + | 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: + 463 | call iread(4,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:466:19: - 189 | call dwrite(6,unita,9) - | 2 + 168 | call iread(5,version,1) + | 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) + 466 | call iread(4,ne0,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:419:19: + + 168 | call iread(5,version,1) + | 2 +...... + 419 | call iread(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:422:19: + + 168 | call iread(5,version,1) + | 2 +...... + 422 | call iread(2,nex,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:53:19: 52 | call iread(5,version,1) @@ -38990,100 +39120,6 @@ 368 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:169:19: - - 168 | call iread(5,version,1) - | 2 - 169 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:172:19: - - 168 | call iread(5,version,1) - | 2 -...... - 172 | call iread(5,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:179:20: - - 178 | call iwrite(6,version,1) - | 2 - 179 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:182:20: - - 178 | call iwrite(6,version,1) - | 2 -...... - 182 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:227:22: - - 168 | call iread(5,version,1) - | 2 -...... - 227 | call iread(3,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:230:22: - - 168 | call iread(5,version,1) - | 2 -...... - 230 | call iread(3,nex,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:248:28: - - 170 | call dread(5,unita,9) - | 2 -...... - 248 | call dread(5,dcpl_mb(cfull_indx),2*nfft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_adjust.F:310:26: - - 180 | call dwrite(6,unita,9) - | 2 -...... - 310 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_adjust.F:463:19: - - 168 | call iread(5,version,1) - | 2 -...... - 463 | call iread(4,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:466:19: - - 168 | call iread(5,version,1) - | 2 -...... - 466 | call iread(4,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:419:19: - - 168 | call iread(5,version,1) - | 2 -...... - 419 | call iread(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:422:19: - - 168 | call iread(5,version,1) - | 2 -...... - 422 | call iread(2,nex,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/makepsi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.lock @@ -39101,8 +39137,8 @@ Compiling cpsp_relativistic.F... Compiling cpsp_projector.F... Compiling cpsp_stress.F... -Compiling c_semicore.F... Compiling c_semicore_force.F... +Compiling c_semicore.F... cpsp_stress.F:587:22: 586 | call iread(5,version,1) @@ -39118,6 +39154,14 @@ 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) @@ -39150,14 +39194,6 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -39725,16 +39761,12 @@ Compiling cpsi_lmbda.F... Compiling cpsi_lmbda2.F... Compiling cpsi_KS.F... -Compiling BGrsm.F... Compiling cpsi_spin2.F... +Compiling BGrsm.F... Compiling c_check.F... Compiling cpsi_read.F... Compiling cpsi_write.F... Compiling crho_read.F... -Compiling crho_write.F... -Compiling cpsi_new.F... -Compiling v_cpsi_new.F... -Compiling v_cpsi_read.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -39760,101 +39792,6 @@ 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 138 | call ycopy(nsize,A,1,C,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:117:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 117 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:310:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 310 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:319:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 319 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:449:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 449 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:458:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 458 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:462:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 462 | call iwrite(37,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:465:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 465 | call iwrite(37,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:589:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 589 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:598:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 598 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -39950,6 +39887,7 @@ 662 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling crho_write.F... cpsi_read.F:668:49: 660 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) @@ -39958,7 +39896,22 @@ 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 v_cpsi_write.F... +BGrsm.F:113:34: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 138 | call ycopy(nsize,A,1,C,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). crho_write.F:90:26: 89 | call iwrite(6,version,1) @@ -39966,47 +39919,90 @@ 90 | 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_read.F:90:22: +Compiling cpsi_new.F... +Compiling v_cpsi_new.F... +cpsi_write.F:108:26: - 89 | call iread(5,version,1) - | 2 - 90 | call iread(5,nfft,3) - | 1 + 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) -v_cpsi_read.F:93:22: +cpsi_write.F:117:26: - 89 | call iread(5,version,1) - | 2 + 107 | call iwrite(6,version,1) + | 2 ...... - 93 | call iread(5,ne,2) - | 1 + 117 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:103:49: +cpsi_write.F:310:26: - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 102 | msglen = 3 - 103 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 + 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) -v_cpsi_read.F:109:49: +cpsi_write.F:319:26: - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 + 107 | call iwrite(6,version,1) + | 2 ...... - 109 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 + 319 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:203:50: +cpsi_write.F:449:23: - 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) - | 2 + 107 | call iwrite(6,version,1) + | 2 ...... - 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). + 449 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:458:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 458 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:462:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 462 | call iwrite(37,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:465:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 465 | call iwrite(37,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:589:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 589 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:598:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 598 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_cpsi_read.F... +Compiling v_cpsi_write.F... Compiling c_rho_symmetrizer.F... -Compiling cpsi_printeigall.F... c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -40039,6 +40035,60 @@ 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +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) +v_cpsi_read.F:90:22: + + 89 | call iread(5,version,1) + | 2 + 90 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:93:22: + + 89 | call iread(5,version,1) + | 2 +...... + 93 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:103:49: + + 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 102 | msglen = 3 + 103 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:109:49: + + 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 109 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:203:50: + + 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) + | 2 +...... + 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). c_geodesic.F:1668:72: 1668 | denergy = denergy + denergyB @@ -40049,6 +40099,7 @@ 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag | ^ note: 'denergy' was declared here +Compiling cpsi_printeigall.F... cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -40148,21 +40199,6 @@ 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) -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) @@ -40524,9 +40560,9 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' Compiling band_analysis.F... Compiling orb_pop_borb.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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 @@ -40599,9 +40635,9 @@ Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... Compiling task_ofpw.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... @@ -40720,8 +40756,8 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/lib/chi' Compiling chi_read.F... Compiling chi_write.F... -Compiling chi_new.F... Compiling chi_expander.F... +Compiling chi_new.F... chi_write.F:86:23: 85 | call iwrite(6,version,1) @@ -40737,37 +40773,6 @@ 89 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) @@ -40814,6 +40819,37 @@ 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-7.2.3/build-openmpi/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/lib/chi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libofpw.lock @@ -40943,15 +40979,22 @@ Compiling dcftf1.F... Compiling scftf1.F... Compiling dcfti1.F... -Compiling spssb.F... Compiling scfti1.F... Compiling dpssb.F... +Compiling spssb.F... Compiling dpssb2.F... Compiling spssb2.F... -Compiling spssb3.F... Compiling dpssb3.F... -Compiling spssb4.F... -Compiling dpssb4.F... +dcfti1.F:19:72: + + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:22: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^ +note: 'ntry' was declared here dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -40968,28 +41011,8 @@ 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 dpssb5.F... -Compiling spssb5.F... -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -scfti1.F:12:10: - - 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:18:22: - - 18 | if (j.le.4) ntry = ntryh(j) - | ^ -note: 'ntry' was declared here +Compiling spssb3.F... +Compiling dpssb4.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -41022,123 +41045,135 @@ 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 spssf.F... -Compiling dpssf.F... -dpssb5.F:81:43: +Compiling spssb4.F... +Compiling dpssb5.F... +scfti1.F:14:72: - 54 | do 103 i=2,ido,2 + 14 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +scfti1.F:12:10: + + 12 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +dpssb4.F:51:43: + + 34 | do 103 i=2,ido,2 | 2 ...... - 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:82:41: +dpssb4.F:52:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:83:43: +dpssb4.F:53:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:84:41: +dpssb4.F:54:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:85:43: +dpssb4.F:55:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 + 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:86:41: +dpssb4.F:56:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 + 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) -dpssb5.F:87:43: +Compiling spssb5.F... +dpssb5.F:81:43: 54 | do 103 i=2,ido,2 | 2 ...... - 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 + 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:88:41: +dpssb5.F:82:41: 54 | do 103 i=2,ido,2 | 2 ...... - 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 + 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf2.F... -dpssb4.F:51:43: +dpssb5.F:83:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 + 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:52:41: +dpssb5.F:84:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 + 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:53:43: +dpssb5.F:85:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 + 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:54:41: +dpssb5.F:86:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 + 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:55:43: +dpssb5.F:87:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 + 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:56:41: +dpssb5.F:88:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 + 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... -Compiling dpssf3.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -41155,7 +41190,7 @@ 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 spssf3.F... +Compiling dpssf3.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -41188,9 +41223,8 @@ 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf3.F... Compiling dpssf4.F... -Compiling spssf4.F... -Compiling dpssf5.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -41239,7 +41273,10 @@ 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 @@ -41304,7 +41341,6 @@ 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 drfftb.F... Compiling srfftb.F... Compiling drfftf.F... Compiling srfftf.F... @@ -41312,12 +41348,12 @@ Compiling srffti.F... Compiling drftb1.F... Compiling srftb1.F... -Compiling srftf1.F... Compiling drftf1.F... +Compiling srftf1.F... Compiling drfti1.F... +Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... -Compiling srfti1.F... Compiling dradb3.F... Compiling sradb3.F... dradb2.F:33:44: @@ -41328,6 +41364,7 @@ 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradb4.F... dradb2.F:34:46: 28 | do i = 1, (ido - 1)/2 @@ -41336,10 +41373,7 @@ 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 dradb4.F... Compiling sradb4.F... -Compiling dradb5.F... -Compiling sradb5.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -41348,6 +41382,11 @@ 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] dradb3.F:47:46: 33 | do i = 1, ((ido - 1)/2) @@ -41372,12 +41411,6 @@ 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 dradbg.F... -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] srfti1.F:14:10: 14 | 102 ntry = ntryh(j) @@ -41431,7 +41464,8 @@ 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 sradbg.F... +Compiling dradb5.F... +Compiling sradb5.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -41496,11 +41530,10 @@ 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 dradbg.F... +Compiling sradbg.F... Compiling dradf2.F... Compiling sradf2.F... -Compiling sradf3.F... -Compiling dradf3.F... -Compiling dradf4.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -41516,6 +41549,9 @@ 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 dradf3.F... +Compiling sradf3.F... +Compiling dradf4.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -41548,6 +41584,7 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf4.F... +Compiling dradf5.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -41595,10 +41632,6 @@ 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf5.F... -Compiling sradf5.F... -Compiling dradfg.F... -Compiling sradfg.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -41662,6 +41695,9 @@ 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-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpfft.lock @@ -41685,8 +41721,8 @@ Compiling gexit.F... Compiling igdiff.F... Compiling lstcnt.F... -Compiling pfft.F... Compiling lstind.F... +Compiling pfft.F... Compiling pfft3d.F... Compiling prfft3.F... Compiling prfft.F... @@ -41694,8 +41730,8 @@ Compiling chk3d.F... Compiling mfftc1.F... Compiling mfftr1.F... -Compiling mrfftr.F... Compiling mcfftr.F... +Compiling mrfftr.F... Compiling pfft1i.F... Compiling pfft1.F... Compiling wrkspc2.F... @@ -41742,13 +41778,13 @@ Making libraries in analyz make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/analyz' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/analyz' -Compiling ana_atrad.F... Compiling ana_angle.F... -Compiling ana_bond.F... +Compiling ana_atrad.F... Compiling ana_chgdst.F... +Compiling ana_bond.F... Compiling ana_data.F... -Compiling ana_define.F... Compiling ana_diel.F... +Compiling ana_define.F... Compiling ana_esppt.F... Compiling ana_finish.F... Compiling ana_groups.F... @@ -41756,13 +41792,10 @@ Compiling ana_index.F... Compiling ana_init.F... Compiling ana_inirms.F... -Compiling ana_input.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... -Compiling ana_rdfram.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -41778,12 +41811,38 @@ 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_rdhdr.F... +Compiling ana_rdf.F... +Compiling ana_rdfram.F... Compiling ana_rdref.F... +ana_pltgrd.F:159:29: + + 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 + 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) + 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling ana_rdtop.F... +ana_rdfram.F:194:29: + + 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ana_report.F... Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... -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) + | 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_tag.F... ana_report.F:135:58: @@ -41797,31 +41856,11 @@ | ^ note: 'timf' was declared here Compiling ana_task.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)). -ana_pltgrd.F:159:29: - - 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 - 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) - 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling ana_torsion.F... -ana_rdfram.F:194:29: - - 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ana_wtfram.F... +Compiling ana_wthdr.F... +Compiling ana_wrtpdb.F... +Compiling ana_wrtxyz.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -41829,12 +41868,8 @@ 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_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.) @@ -41850,6 +41885,7 @@ 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:424:24: 424 | real*8 xa(3),xb(3),xc(3) @@ -41885,11 +41921,11 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwmd' Compiling nwmd.F... -Compiling md_start.F... Compiling md_input.F... +Compiling md_start.F... Compiling md_main.F... -Compiling md_finish.F... Compiling prp_init.F... +Compiling md_finish.F... Compiling prp_main.F... md_input.F:1849:52: @@ -42096,11 +42132,9 @@ Compiling cf_list.F... Compiling cf_main.F... Compiling cf_pairs.F... +Compiling cf_pbc.F... Compiling cf_rdgeom.F... Compiling cf_shake.F... -Compiling cf_pbc.F... -Compiling cf_grid.F... -Compiling cf_rdtop.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) @@ -42109,10 +42143,9 @@ 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... -Compiling pme_init.F... -Compiling pme_fft.F... -Compiling pme_grid.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -42129,6 +42162,33 @@ 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) +cf_init.F:520:28: + + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 + 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) + 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_init.F:267:28: + + 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +...... + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +cf_init.F:335:28: + + 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +...... + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling pme_init.F... +Compiling pme_fft.F... +Compiling pme_grid.F... pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) @@ -42161,30 +42221,6 @@ 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_init.F:520:28: - - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 - 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) - 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_init.F:267:28: - - 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_init.F:335:28: - - 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_init.F:2133:72: 2133 | rlam(1)=one-rlam(1) @@ -42561,10 +42597,6 @@ Compiling rphwrt.F... Compiling drdy_sort.F... Compiling react.F... -Compiling potset_nwchem.F... -Compiling trans.F... -Compiling tranf.F... -Compiling drdy_center.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -42573,9 +42605,13 @@ 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 potset_nwchem.F... +Compiling trans.F... +Compiling tranf.F... +Compiling drdy_center.F... Compiling rotx.F... -Compiling pot2.F... Compiling moiten.F... +Compiling pot2.F... Compiling rotmat.F... Compiling rotg.F... Compiling rotf.F... @@ -42588,15 +42624,12 @@ Compiling pmlqsp.F... Compiling mxlneq.F... Compiling pmclqa.F... +Compiling path.F... Compiling path2.F... Compiling pot1.F... Compiling euler.F... -Compiling path.F... Compiling pmlqa.F... Compiling dsdt.F... -Compiling rsp.F... -Compiling pmcube.F... -Compiling fdiag.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -42605,8 +42638,11 @@ 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 projct.F... +Compiling rsp.F... +Compiling pmcube.F... +Compiling fdiag.F... Compiling potsp.F... +Compiling projct.F... Compiling pythag.F... Compiling getstr.F... Compiling io.F... @@ -42713,16 +42749,12 @@ Compiling qmmm_link.F... Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... -Compiling task_qmmm_energy.F... Compiling qmmm_utils.F... -Compiling qmmm_check_forces.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_cons.F... -Compiling qmmm_geom.F... -Compiling qmmm_bq_data.F... -Compiling task_qmmm_optimize.F... qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -42744,7 +42776,7 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -Compiling task_qmmm_dynamics.F... +Compiling qmmm_cons.F... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -42753,6 +42785,7 @@ 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) @@ -42774,11 +42807,6 @@ 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_output.F... -Compiling mm_utils.F... -Compiling qmmm_input.F... -Compiling qmmm_pes.F... -Compiling qmmm_property.F... qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -42787,43 +42815,10 @@ 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_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) -task_qmmm_dynamics.F:110:28: - - 102 | > mt_int,1,nregion)) - | 2 -...... - 110 | $ 1, oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -task_qmmm_dynamics.F:44:57: - - 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 265 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling qmmm_bq_data.F... +Compiling task_qmmm_optimize.F... +Compiling task_qmmm_dynamics.F... +Compiling qmmm_output.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -42848,23 +42843,7 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling task_qmmm_fep.F... -qmmm_pes.F:112:28: - - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_output.F:70:43: - - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling mm_utils.F... qmmm_utils.F:105:72: 105 | do i=1,im @@ -42875,39 +42854,31 @@ 101 | integer im | ^ note: 'im' was declared here -task_qmmm_optimize.F:173:32: +qmmm_output.F:70:43: - 166 | > mt_dbl,1,etol)) - | 2 + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 ...... - 173 | > mt_int,1,nregion)) - | 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)). -task_qmmm_optimize.F:687:28: +task_qmmm_dynamics.F:110:28: - 166 | > mt_dbl,1,etol)) + 102 | > mt_int,1,nregion)) | 2 ...... - 687 | + 2,rb)) + 110 | $ 1, oesp)) | 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)). -Compiling task_qmmm_abc.F... -qmmm_cons.F:230:28: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +task_qmmm_dynamics.F:44:57: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 ...... - 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)). + 265 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling qmmm_input.F... task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -42924,6 +42895,8 @@ 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 qmmm_pes.F... +Compiling qmmm_property.F... qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) @@ -42940,6 +42913,69 @@ 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)). +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)). +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) +Compiling task_qmmm_fep.F... +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: + + 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:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling task_qmmm_abc.F... qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -43135,6 +43171,26 @@ 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_fep.F:828:72: + + 828 | tsum = taver*ns + | ^ +Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:791:28: + + 791 | double precision taver + | ^ +note: 'taver' was declared here +task_qmmm_fep.F:903:72: + + 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) + | ^ +Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:786:23: + + 786 | integer in,nf,nf0 + | ^ +note: 'nf0' was declared here qmmm_geom.F:703:28: 703 | > 0, @@ -43169,26 +43225,6 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) -task_qmmm_fep.F:828:72: - - 828 | tsum = taver*ns - | ^ -Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:791:28: - - 791 | double precision taver - | ^ -note: 'taver' was declared here -task_qmmm_fep.F:903:72: - - 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) - | ^ -Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:786:23: - - 786 | integer in,nf,nf0 - | ^ -note: 'nf0' was declared here task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -43278,10 +43314,6 @@ Compiling qmd_geom_store.F... Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... -Compiling qmd_write_rst.F... -Compiling qmd_write_trj.F... -Compiling qmd_gasdev.F... -Compiling qmd_ran1.F... qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -43290,14 +43322,6 @@ 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) qmd_driver.F:135:55: 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -43306,11 +43330,16 @@ 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmd_randomize.F... -Compiling qmd_nucl_pos.F... -Compiling qmd_nucl_vel.F... -Compiling qmd_gamdev.F... -Compiling qmd_read_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) +Compiling qmd_write_rst.F... qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -43327,6 +43356,9 @@ 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmd_ran1.F... +Compiling qmd_gasdev.F... +Compiling qmd_randomize.F... qmd_init.F:86:55: 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -43335,6 +43367,10 @@ 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_nucl_pos.F... +Compiling qmd_nucl_vel.F... +Compiling qmd_read_rst.F... +Compiling qmd_gamdev.F... Compiling qmd_sumno.F... Compiling qmd_fix_momentum.F... Compiling qmd_freeze_inactive.F... @@ -43348,7 +43384,6 @@ Compiling qmd_namd_init.F... Compiling qmd_namd_input.F... Compiling qmd_set_den.F... -Compiling qmd_coords_vels.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -43365,6 +43400,8 @@ 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_coords_vels.F... +Compiling qmd_civecs_read.F... qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -43373,9 +43410,6 @@ 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_civecs_read.F... -Compiling qmd_property.F... -Compiling qmd_ext.F... qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -43392,6 +43426,8 @@ 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_property.F... +Compiling qmd_ext.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/qmd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libqmd.lock @@ -43404,13 +43440,13 @@ Making libraries in etrans make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/etrans' Compiling et_calc.F... -Compiling et_fmo_util.F... Compiling et_calc_fmo.F... +Compiling et_fmo_util.F... Compiling et_input.F... Compiling et_det.F... Compiling et_2e.F... -Compiling et_vectors_inp.F... Compiling et_movecs_read.F... +Compiling et_vectors_inp.F... Compiling et_fock.F... Compiling et_dens_prod.F... Compiling et_omega2_mult.F... @@ -43451,8 +43487,8 @@ (standard_in) 1: syntax error Compiling tce_input.F... Compiling tce_init.F... -Compiling tce_energy.F... Compiling tce_energy_fragment.F... +Compiling tce_energy.F... Making all in include make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' @@ -43670,18 +43706,15 @@ Compiling tce_ao1e.F... Compiling tce_mo1e.F... Compiling tce_ao2e.F... -Compiling createfile.F... Compiling tce_filename.F... +Compiling createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... -Compiling dratoga.F... Compiling gatodra.F... +Compiling dratoga.F... Compiling gatoeaf.F... -Compiling put_block.F... -Compiling add_block.F... Compiling get_block.F... -Compiling tce_tidy.F... -Compiling sf_test.F... +Compiling put_block.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -43690,43 +43723,46 @@ 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)). -put_block.F:64:72: +deletefile.F:131:12: - 64 | filename = filenames(j) - | ^ + 131 | if (j.lt.nfiles) then + | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -put_block.F:21:17: +deletefile.F:22:17: - 21 | integer i,j + 22 | integer i,j | ^ note: 'j' was declared here -Compiling hbar.F... +Compiling add_block.F... +Compiling tce_tidy.F... get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_mo2e.F... -Compiling tce_mo1e_offset.F... -Compiling tce_mo2e_offset.F... -Compiling tce_e_offset.F... -deletefile.F:131:12: +Compiling sf_test.F... +put_block.F:64:72: - 131 | if (j.lt.nfiles) then - | ^ + 64 | filename = filenames(j) + | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -deletefile.F:22:17: +put_block.F:21:17: - 22 | integer i,j + 21 | integer i,j | ^ note: 'j' was declared here +Compiling hbar.F... +Compiling tce_mo2e.F... +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... add_block.F:29:17: 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... Compiling tce_print_x2.F... @@ -43744,12 +43780,6 @@ Compiling daxpyfile.F... Compiling dscalfile.F... Compiling tce_aod1.F... -Compiling tce_nud1.F... -Compiling tce_mod1.F... -Compiling tce_mod1_offset.F... -Compiling sym_abelian_axis.F... -Compiling tce_mod1_new.F... -Compiling tce_mod1_offset_new.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -43760,6 +43790,12 @@ 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: @@ -43789,19 +43825,12 @@ Compiling tce_hash.F... Compiling get_hash_block.F... Compiling put_hash_block.F... -Compiling tce_residual_t3a.F... Compiling add_hash_block.F... +Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... -Compiling tce_ao2e_cholesky_2d.F... -Compiling tce_ao2e_cholesky_4d.F... -Compiling e2_offset_2_offset.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43810,6 +43839,9 @@ 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... Compiling tce_hash_ind.F... @@ -43820,13 +43852,13 @@ Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' Compiling tce_restart.F... +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... -Compiling tce_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... -Compiling tce_dens_pp_offset.F... -Compiling tce_dens_ph_offset.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -43887,7 +43919,6 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling get_mo_rdm_hh.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -43938,73 +43969,6 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling get_mo_rdm_ph.F... -Compiling get_mo_rdm_hp.F... -Compiling get_mo_rdm_pp.F... -Compiling ao_rdm_write.F... -Compiling tce_prop_start.F... -Compiling tce_property.F... -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:78:34: - - 78 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Compiling tce_diagnose_t1.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:470:25: - - 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:470:29: - - 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:470:17: - - 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:470:21: - - 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:471:23: - - 471 | INTEGER size_last - | ^ -note: 'size_last' was declared here get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -44065,13 +44029,70 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_fourindex_driver.F... -Compiling tce_fock_create.F... -Compiling tce_multipole_create.F... -Compiling tce_reference_check.F... -Compiling tce_fourindex_cleanup.F... -Compiling tce_fock_destroy.F... -Compiling tce_multipole_destroy.F... +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:78:34: + + 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 + | ^ +Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:25: + + 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:470:29: + + 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:470:17: + + 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:470:21: + + 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:471:23: + + 471 | INTEGER size_last + | ^ +note: 'size_last' was declared here +Compiling tce_dens_hh_offset.F... +Compiling tce_dens_hp_offset.F... +Compiling tce_dens_pp_offset.F... +Compiling tce_dens_ph_offset.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -44082,6 +44103,20 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling get_mo_rdm_hh.F... +Compiling get_mo_rdm_hp.F... +Compiling get_mo_rdm_ph.F... +Compiling get_mo_rdm_pp.F... +Compiling ao_rdm_write.F... +Compiling tce_prop_start.F... +Compiling tce_property.F... +Compiling tce_diagnose_t1.F... +Compiling tce_fourindex_driver.F... +Compiling tce_fock_create.F... +Compiling tce_multipole_create.F... +Compiling tce_reference_check.F... +Compiling tce_fourindex_cleanup.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 @@ -44090,6 +44125,7 @@ 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_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... @@ -44118,14 +44154,13 @@ Compiling tce_x2_offset_new.F... Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... -Compiling tce_y2_offset_new.F... Compiling tce_y1_offset_new.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... Compiling tce_ccsd_driver.F... -Compiling tce_ccsdtq_driver.F... Compiling tce_ccsdt_driver.F... +Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... @@ -44133,6 +44168,7 @@ Compiling tce_ccsdtq_lambda_driver.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling tce_ccsdtq_response_driver.F... Compiling tce_ccsd_symm_polar.F... Compiling tce_ccsdt_symm_polar.F... @@ -44140,8 +44176,8 @@ Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... -Compiling tce_mo2e_new.F... Compiling tce_ao2e_new.F... +Compiling tce_mo2e_new.F... Compiling tce_tile_new.F... Compiling tce_init_new.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... @@ -44149,9 +44185,6 @@ Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... Compiling tce_ao2e_disk.F... Compiling tce_mo2e_disk.F... -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_mo2e_incore_2eorb_split.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -44200,9 +44233,10 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_mo2e_disk_2eorb.F... +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... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -44223,13 +44257,9 @@ 42 | logical rohf | ^ note: 'rohf' was declared here +Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling tce_mo2e_2emet3.F... Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_mo2e_2emet4.F... -Compiling tce_mo2e_2emet4_n5.F... -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... -Compiling tce_diis.F... -Compiling tce_diis_init.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -44240,9 +44270,7 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling cc2_energy.F... -Compiling tce_diis_switch.F... -Compiling ccsd_lambda.F... +Compiling tce_mo2e_2emet4.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -44253,16 +44281,6 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet4.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -44273,18 +44291,6 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling ccsd_lr_alpha.F... -tce_mo2e_2emet4_n5.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4_n5.F:82:34: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Compiling ccsd_qr_beta.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -44305,8 +44311,6 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_dgeev.F... -Compiling tce_diis_tidy.F... tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -44327,7 +44331,55 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_jacobi_t1.F... +Compiling tce_mo2e_2emet4_n5.F... +tce_mo2e_2emet4.F:578:72: + + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4.F:82:34: + + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +tce_mo2e_hybrid_2eorb_split.F:262:11: + + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_hybrid_2eorb_split.F:102:33: + + 102 | integer size_max1,size_max2,ip_max1,ip_max2 + | ^ +note: 'size_max2' declared here +tce_mo2e_hybrid_2eorb_split.F:262:11: + + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_hybrid_2eorb_split.F:97:41: + + 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... +tce_mo2e_2emet4_n5.F:578:72: + + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4_n5.F:82:34: + + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling cc2_energy.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 @@ -44338,10 +44390,8 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here -Compiling tce_jacobi_t2.F... -Compiling tce_jacobi_t3.F... -Compiling tce_schmidt.F... Compiling tensor_read_write.F... +Compiling tce_diis_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -44350,7 +44400,6 @@ 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_jacobi_t4.F... tensor_read_write.F:302:38: 275 | k = eaf_read(unitn, offset, max_ioprocs_r, @@ -44359,50 +44408,32 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tce_mo2e_hybrid_2eorb_split.F:262:11: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_hybrid_2eorb_split.F:102:33: - - 102 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^ -note: 'size_max2' declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_hybrid_2eorb_split.F:97:41: - - 97 | integer key_4af,offset_4af,size_4af - | ^ -note: 'size_4af' was declared here -Compiling tce_jacobi_l1.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... -Compiling tce_jacobi_x1.F... -Compiling tce_diis_act.F... -Compiling tce_jacobi_x2.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_jacobi_x3.F... -Compiling tce_jacobi_x4.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... -Compiling tce_jacobi_y4.F... Compiling tce_t2a_offset.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... +Compiling tce_diis.F... Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... Compiling new4ind_N5_osu.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... +Compiling ma_transpose.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... +new_ga4ind_N5.F:2049:39: + + 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + | 1 +Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) +Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l2.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -44413,9 +44444,6 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_eom_xguess.F... -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba @@ -44426,13 +44454,11 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -new_ga4ind_N5.F:2049:39: - - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -44443,9 +44469,9 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -ar: creating /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -44456,14 +44482,24 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o +ar: creating /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Making all in diis2 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... @@ -44516,8 +44552,8 @@ 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 zvec_x_a_a.F... Compiling ccsd_2pdm_pppp_mo.F... +Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.F... @@ -44550,8 +44586,8 @@ Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_a.F... Compiling wdm_hh_mo_c_c_b.F... -Compiling wdm_hh_mo_c_e_a.F... Compiling wdm_hh_mo_c_d.F... +Compiling wdm_hh_mo_c_e_a.F... Compiling wdm_hh_mo_c_e_b.F... Compiling wdm_hh_mo_c_f_a.F... Compiling wdm_hh_mo_c_f_b.F... @@ -44579,8 +44615,8 @@ Compiling wdm_pp_mo_b_e_a.F... Compiling wdm_pp_mo_b_e_b.F... Compiling wdm_pp_mo_b_f.F... -Compiling tce_ccsd_1prdm.F... Compiling tce_grad_tidy.F... +Compiling tce_ccsd_1prdm.F... Compiling tce_dens_hhhh_offset.F... Compiling tce_dens_hhhp_offset.F... Compiling tce_dens_hhpp_offset.F... @@ -44597,8 +44633,8 @@ Compiling put_2pdm_hhpp.F... Compiling put_2pdm_hphh.F... Compiling put_2pdm_hphp.F... -Compiling put_2pdm_pphh.F... Compiling put_2pdm_hppp.F... +Compiling put_2pdm_pphh.F... Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... Compiling tce_1pdm_offset.F... @@ -44620,9 +44656,6 @@ Compiling eomccsd_energy.F... Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... -Compiling eomccsd_1pdm_hh_mo.F... -Compiling eomccsd_1pdm_pp_mo.F... -Compiling tce_eomccsd_1prdm.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -44631,48 +44664,51 @@ 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_2pdm_hhhh_mo.F... -eomccsd_left.F:96:72: +Compiling eomccsd_1pdm_hh_mo.F... +eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:26: +eomccsd_energy.F:26:26: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_left.F:97:72: +eomccsd_energy.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:32: +eomccsd_energy.F:26:32: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'wall' declared here -Compiling eomccsd_2pdm_hhhp_mo.F... -eomccsd_energy.F:96:72: +Compiling eomccsd_1pdm_pp_mo.F... +eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:26: +eomccsd_left.F:37:26: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_energy.F:97:72: +eomccsd_left.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:32: +eomccsd_left.F:37:32: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'wall' declared here +Compiling tce_eomccsd_1prdm.F... +Compiling eomccsd_2pdm_hhhh_mo.F... +Compiling eomccsd_2pdm_hhhp_mo.F... Compiling eomccsd_2pdm_hhpp_mo.F... Compiling eomccsd_2pdm_hphh_mo.F... Compiling eomccsd_2pdm_hphp_mo.F... @@ -44711,8 +44747,8 @@ Compiling ccsd_1prdm_pp.F... Compiling icsd_t1.F... Compiling icsd_t2.F... -Compiling ccsd_t2_8.F... Compiling ccsd_kernels.F... +Compiling ccsd_t2_8.F... Compiling tce_1b_dens_print.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsd' @@ -44749,8 +44785,8 @@ 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... @@ -44777,8 +44813,8 @@ Compiling lr_ccsd_t.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsd_t' Compiling ccsd_t.F... -Compiling ccsd_t_singles.F... Compiling ccsd_t_doubles.F... +Compiling ccsd_t_singles.F... Compiling lambda_ccsd_t.F... Compiling lambda_ccsd_t_left.F... Compiling ccsd_t_doubles_l.F... @@ -44788,10 +44824,6 @@ Compiling ccsd2_q.F... Compiling ccsd2_q_left.F... Compiling ccsd2_q_right.F... -Compiling ccsdt2_q.F... -Compiling ccsdt2_q_left.F... -Compiling ccsdt2_q_right.F... -Compiling cr_ccsd_t_D.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44802,16 +44834,7 @@ 32 | integer k_right,l_right | ^ note: 'k_right' 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:42:21: - - 42 | 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) @@ -44842,6 +44865,19 @@ 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:42:21: + + 42 | integer k_right,l_right + | ^ +note: 'k_right' declared here +Compiling ccsdt2_q_left.F... +Compiling ccsdt2_q_right.F... +Compiling cr_ccsd_t_D.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44858,7 +44894,6 @@ Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... Compiling ccsd_t_restart.F... -Compiling ccsd_t_6dts.F... ccsd_t_restart.F:82:21: 59 | 1 ccsd_t_restart_begin)) then @@ -44875,10 +44910,7 @@ 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_singles_l_6dts.F... -Compiling ccsd_t_doubles_l_6dts.F... -Compiling ccsd_t_dts_kernels_omp.F... -Compiling ccsd_t_transpose.F... +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) @@ -44899,6 +44931,10 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +Compiling ccsd_t_singles_l_6dts.F... +Compiling ccsd_t_doubles_l_6dts.F... +Compiling ccsd_t_dts_kernels_omp.F... +Compiling ccsd_t_transpose.F... Compiling offl_ccsd_t_doubles_l.F... Compiling ccsd_t_kernels_omp.F... Compiling tce_hashnsort.F... @@ -44916,8 +44952,8 @@ Making all in cr-eomccsd_t make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/cr-eomccsd_t' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/cr-eomccsd_t' -Compiling c1_c1.F... Compiling c2_c2.F... +Compiling c1_c1.F... Compiling cr_eomccsd_t.F... Compiling cr_eomccsd_t_gr.F... Compiling t2t12.F... @@ -44929,10 +44965,26 @@ Compiling cr_eomccsd_t_n2.F... Compiling cr_eomccsd_t_n2_1.F... Compiling cr_eomccsd_t_n2_1_1.F... -Compiling offset_cr_eomccsd_t_n2_1_1.F... -Compiling cr_eomccsd_t_n2_1_1_1.F... -Compiling offset_cr_eomccsd_t_n2_1_1_1.F... -Compiling cr_eomccsd_t_n2_1_1_2.F... +cr_eomccsd_t.F:265:72: + + 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +cr_eomccsd_t.F:83:21: + + 83 | integer k_right,l_right !r0*M3(T1,T2) + | ^ +note: 'k_right' declared here +cr_eomccsd_t.F:279:72: + + 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] +cr_eomccsd_t.F:85:20: + + 85 | integer k_left,l_left + | ^ +note: 'k_left' declared here cr_eomccsd_t_gr.F:143:72: 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -44953,27 +45005,11 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here +Compiling offset_cr_eomccsd_t_n2_1_1.F... +Compiling cr_eomccsd_t_n2_1_1_1.F... +Compiling offset_cr_eomccsd_t_n2_1_1_1.F... +Compiling cr_eomccsd_t_n2_1_1_2.F... Compiling cr_eomccsd_t_n2_1_1_2_1.F... -cr_eomccsd_t.F:265:72: - - 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t.F:83:21: - - 83 | integer k_right,l_right !r0*M3(T1,T2) - | ^ -note: 'k_right' declared here -cr_eomccsd_t.F:279:72: - - 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t.F:85:20: - - 85 | integer k_left,l_left - | ^ -note: 'k_left' declared here Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_1_2_2.F... Compiling cr_eomccsd_t_n2_1_1_3.F... @@ -44987,8 +45023,8 @@ 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 cr_eomccsd_t_n2_1_5.F... Compiling offset_cr_eomccsd_t_n2_1_4_1.F... +Compiling cr_eomccsd_t_n2_1_5.F... Compiling cr_eomccsd_t_n2_1_5_1.F... Compiling offset_cr_eomccsd_t_n2_1_5_1.F... Compiling cr_eomccsd_t_n2_1_6.F... @@ -45003,8 +45039,8 @@ Compiling offset_cr_eomccsd_t_n2_1_8_1.F... Compiling cr_eomccsd_t_n2_1_8_2.F... Compiling cr_eomccsd_t_n2_1_9.F... -Compiling cr_eomccsd_t_n2_2_1.F... Compiling cr_eomccsd_t_n2_2.F... +Compiling 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_1.F... @@ -45015,8 +45051,8 @@ Compiling cr_eomccsd_t_n2_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_1.F... Compiling cr_eomccsd_t_n2_3_2.F... -Compiling offset_cr_eomccsd_t_n2_3_2_1.F... Compiling cr_eomccsd_t_n2_3_2_1.F... +Compiling offset_cr_eomccsd_t_n2_3_2_1.F... Compiling cr_eomccsd_t_n2_3_3.F... Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_3_1.F... @@ -45058,26 +45094,26 @@ Compiling cr_eomccsd_t_n2_5_3_1.F... Compiling offset_cr_eomccsd_t_n2_5_3_1.F... Compiling cr_eomccsd_t_n2_5_3_2.F... -Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4.F... +Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling offset_cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4_2.F... Compiling cr_eomccsd_t_n2_5_5.F... Compiling cr_eomccsd_t_n2_5_5_1.F... -Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling offset_cr_eomccsd_t_n2_5_5_1.F... +Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_5_6.F... -Compiling cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6.F... +Compiling cr_eomccsd_t_n2_6_1.F... +Compiling offset_cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6_2.F... Compiling cr_eomccsd_t_n2_6_3.F... -Compiling offset_cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6_3_1.F... Compiling offset_cr_eomccsd_t_n2_6_3_1.F... Compiling cr_eomccsd_t_n2_6_3_2.F... +Compiling cr_eomccsd_t_n2_6_4.F... Compiling creomccsd_t_n2_mem.F... Compiling q3rexpt2_6dts.F... -Compiling cr_eomccsd_t_n2_6_4.F... Compiling creomccsd_t_n2_mem_6dts.F... Compiling cr_eomccsd_t_6dts.F... Compiling cr_ccsd_t_N_6dts.F... @@ -45201,124 +45237,124 @@ 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:80:22: +emb2.F:82:22: - 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:81:22: +emb2.F:83:22: - 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:79:19: +emb2.F:81:19: - 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:89:20: +emb2.F:92:20: - 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:126:20: +emb2.F:129:20: - 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:128:25: +emb2.F:131:25: - 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:82:22: +emb1.F:80:22: - 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:83:22: +emb1.F:81:22: - 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:81:19: +emb1.F:79:19: - 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:92:20: +emb1.F:89:20: - 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:129:20: +emb1.F:126:20: - 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:131:25: +emb1.F:128:25: - 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-7.2.3/build-openmpi/src/tce/emb' @@ -45562,42 +45598,42 @@ Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... -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:84:21: +cr_eomccsd_tasim.F:84:21: 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:86:20: +cr_eomccsd_tasim.F:86:20: 86 | integer k_left,l_left | ^ note: 'k_left' declared here -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:84:21: +cr_eomccsd_t_act.F:84:21: 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:86:20: +cr_eomccsd_t_act.F:86:20: 86 | integer k_left,l_left | ^ @@ -45725,8 +45761,8 @@ 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_1.F... Compiling ccsdt_t3_1_2_2.F... +Compiling ccsdt_t3_1_2_2_1.F... Compiling OFFSET_ccsdt_t3_1_2_2_1.F... Compiling ccsdt_t3_1_2_2_2.F... Compiling ccsdt_t3_1_2_3.F... @@ -45745,8 +45781,8 @@ Compiling ccsdt_t3_1_6.F... Compiling ccsdt_t3_1_7.F... Compiling ccsdt_t3_2.F... -Compiling ccsdt_t3_2_1.F... Compiling OFFSET_ccsdt_t3_2_1.F... +Compiling ccsdt_t3_2_1.F... Compiling ccsdt_t3_2_2.F... Compiling ccsdt_t3_2_3.F... Compiling ccsdt_t3_2_3_1.F... @@ -45763,8 +45799,8 @@ Compiling ccsdt_t3_3_2_2.F... Compiling ccsdt_t3_3_3.F... Compiling ccsdt_t3_3_4.F... -Compiling ccsdt_t3_4.F... Compiling ccsdt_t3_4_1.F... +Compiling ccsdt_t3_4.F... Compiling OFFSET_ccsdt_t3_4_1.F... Compiling ccsdt_t3_4_2.F... Compiling ccsdt_t3_4_3.F... @@ -45852,8 +45888,8 @@ Compiling ccsdt_t3a_3_2_2.F... Compiling ccsdt_t3a_3_3.F... Compiling ccsdt_t3a_3_4.F... -Compiling ccsdt_t3a_4.F... Compiling ccsdt_t3a_4_1.F... +Compiling ccsdt_t3a_4.F... Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_2.F... Compiling ccsdt_t3a_4_3.F... @@ -45874,8 +45910,8 @@ Compiling ccsdt_t3a_8.F... Compiling ccsdt_t3a_8_1.F... Compiling OFFSET_ccsdt_t3a_8_1.F... -Compiling OFFSET_ccsdt_t3a_8_1_1.F... Compiling ccsdt_t3a_8_1_1.F... +Compiling OFFSET_ccsdt_t3a_8_1_1.F... Compiling ccsdt_t3a_8_1_2.F... Compiling ccsdt_t3a_8_1_2_1.F... Compiling OFFSET_ccsdt_t3a_8_1_2_1.F... @@ -45970,8 +46006,8 @@ Compiling ccsdt_lambda1_6.F... Compiling ccsdt_lambda1_6_1.F... Compiling OFFSET_ccsdt_lambda1_6_1.F... -Compiling ccsdt_lambda1_6_2_1.F... Compiling ccsdt_lambda1_6_2.F... +Compiling ccsdt_lambda1_6_2_1.F... Compiling OFFSET_ccsdt_lambda1_6_2_1.F... Compiling ccsdt_lambda1_6_2_2.F... Compiling ccsdt_lambda1_6_2_2_1.F... @@ -46018,8 +46054,8 @@ Compiling ccsdt_lambda1_8_2_5.F... Compiling ccsdt_lambda1_8_2_5_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_5_1.F... -Compiling ccsdt_lambda1_8_3_1.F... Compiling ccsdt_lambda1_8_3.F... +Compiling ccsdt_lambda1_8_3_1.F... Compiling OFFSET_ccsdt_lambda1_8_3_1.F... Compiling ccsdt_lambda1_8_3_2.F... Compiling ccsdt_lambda1_8_4.F... @@ -46033,8 +46069,8 @@ Compiling OFFSET_ccsdt_lambda1_8_5_1.F... Compiling ccsdt_lambda1_8_5_2.F... Compiling ccsdt_lambda1_8_5_2_1.F... -Compiling ccsdt_lambda1_8_6.F... Compiling OFFSET_ccsdt_lambda1_8_5_2_1.F... +Compiling ccsdt_lambda1_8_6.F... Compiling ccsdt_lambda1_8_6_1.F... Compiling OFFSET_ccsdt_lambda1_8_6_1.F... Compiling ccsdt_lambda1_8_6_2.F... @@ -46115,8 +46151,8 @@ Compiling OFFSET_ccsdt_lambda1_14_1.F... Compiling ccsdt_lambda1_14_2.F... Compiling ccsdt_lambda1_14_3.F... -Compiling OFFSET_ccsdt_lambda1_14_3_1.F... Compiling ccsdt_lambda1_14_3_1.F... +Compiling OFFSET_ccsdt_lambda1_14_3_1.F... Compiling ccsdt_lambda1_14_3_2.F... Compiling ccsdt_lambda1_14_3_3.F... Compiling ccsdt_lambda1_14_3_3_1.F... @@ -46149,8 +46185,8 @@ Compiling ccsdt_lambda1_15.F... Compiling ccsdt_lambda1_15_1.F... Compiling OFFSET_ccsdt_lambda1_15_1.F... -Compiling ccsdt_lambda1_15_3.F... Compiling ccsdt_lambda1_15_2.F... +Compiling ccsdt_lambda1_15_3.F... Compiling ccsdt_lambda1_15_3_1.F... Compiling OFFSET_ccsdt_lambda1_15_3_1.F... Compiling ccsdt_lambda1_15_4.F... @@ -46230,10 +46266,10 @@ Compiling OFFSET_ccsdt_lambda2_3_1.F... Compiling ccsdt_lambda2_3_2.F... Compiling ccsdt_lambda2_4.F... -Compiling ccsdt_lambda2_5_1.F... Compiling ccsdt_lambda2_5.F... -Compiling ccsdt_lambda2_5_2.F... +Compiling ccsdt_lambda2_5_1.F... Compiling OFFSET_ccsdt_lambda2_5_1.F... +Compiling ccsdt_lambda2_5_2.F... Compiling ccsdt_lambda2_5_2_1.F... Compiling OFFSET_ccsdt_lambda2_5_2_1.F... Compiling ccsdt_lambda2_5_2_2.F... @@ -46286,8 +46322,8 @@ Compiling ccsdt_lambda2_10_6.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 ccsdt_lambda2_11.F... Compiling OFFSET_ccsdt_lambda2_11_1.F... Compiling ccsdt_lambda2_11_2.F... Compiling ccsdt_lambda2_11_2_1.F... @@ -46396,8 +46432,8 @@ Compiling ccsdt_lambda2_26_1_1.F... Compiling OFFSET_ccsdt_lambda2_26_1_1.F... Compiling ccsdt_lambda2_26_2.F... -Compiling OFFSET_ccsdt_lambda2_26_2_1.F... Compiling ccsdt_lambda2_26_2_1.F... +Compiling OFFSET_ccsdt_lambda2_26_2_1.F... Compiling ccsdt_lambda2_26_2_1_1.F... Compiling OFFSET_ccsdt_lambda2_26_2_1_1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsdt_lambda' @@ -46419,8 +46455,8 @@ Compiling eomccsdt_x1a.F... Compiling eomccsdt_x2a.F... Compiling eomccsdt_density1_1_1.F... -Compiling eomccsdt_density1_1_3.F... Compiling eomccsdt_density1_1_2.F... +Compiling eomccsdt_density1_1_3.F... Compiling eomccsdt_density1_1.F... Compiling eomccsdt_density1_2_1.F... Compiling eomccsdt_density1_2_2_1.F... @@ -46494,9 +46530,9 @@ Compiling eomccsdt_density1_5_9_1.F... Compiling eomccsdt_density1_5_9_2.F... Compiling eomccsdt_density1_5_9.F... +Compiling eomccsdt_density1_5.F... Compiling eomccsdt_density1_6_1.F... Compiling eomccsdt_density1_6_2.F... -Compiling eomccsdt_density1_5.F... Compiling eomccsdt_density1_6_3_1.F... Compiling eomccsdt_density1_6_3_2.F... Compiling eomccsdt_density1_6_3.F... @@ -46508,17 +46544,17 @@ Compiling eomccsdt_density1_6.F... Compiling eomccsdt_x2a_all12.F... Compiling eomccsdt_x2a_all15.F... -Compiling eomccsdt_x2a_all18.F... Compiling eomccsdt_x2a_all3.F... +Compiling eomccsdt_x2a_all18.F... Compiling eomccsdt_x2a_all6.F... Compiling eomccsdt_x2a_all9.F... -Compiling eomccsdt_x2_all15.F... Compiling eomccsdt_x2_all12.F... +Compiling eomccsdt_x2_all15.F... Compiling eomccsdt_x2_all18.F... Compiling eomccsdt_x2_all3.F... Compiling eomccsdt_x2_all6.F... -Compiling eomccsdt_x3a_all12.F... Compiling eomccsdt_x2_all9.F... +Compiling eomccsdt_x3a_all12.F... Compiling eomccsdt_x3a_all15.F... Compiling eomccsdt_x3a_all17.F... Compiling eomccsdt_x3a_all3.F... @@ -46597,8 +46633,8 @@ Compiling alpha_2_2_3.F... Compiling alpha_2_2_4_1.F... Compiling alpha_2_2_4.F... -Compiling alpha_2_3_1_1.F... Compiling alpha_2_2.F... +Compiling alpha_2_3_1_1.F... Compiling alpha_2_3_1_2.F... Compiling alpha_2_3_1_3_1.F... Compiling alpha_2_3_1_3.F... @@ -46617,8 +46653,8 @@ Compiling alpha_2_3_4_1.F... Compiling alpha_2_3_4.F... Compiling alpha_2_3_5_1.F... -Compiling alpha_2_3_6_1.F... Compiling alpha_2_3_5.F... +Compiling alpha_2_3_6_1.F... Compiling alpha_2_3_6.F... Compiling alpha_2_3_7_1.F... Compiling alpha_2_3_7.F... @@ -46650,8 +46686,8 @@ Compiling alpha_2_5_10_8_1_1.F... Compiling alpha_2_5_10_8_1.F... Compiling alpha_2_5_10_8.F... -Compiling alpha_2_5_11_1_1.F... Compiling alpha_2_5_10.F... +Compiling alpha_2_5_11_1_1.F... Compiling alpha_2_5_11_1.F... Compiling alpha_2_5_1_1.F... Compiling alpha_2_5_11.F... @@ -46723,8 +46759,8 @@ Compiling alpha_2_8_3_1.F... Compiling alpha_2_8_3.F... Compiling alpha_2_8_4_1_1.F... -Compiling alpha_2_8_4_1_2.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... @@ -46752,8 +46788,8 @@ 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.F... Compiling alpha_2_8_7_1_1.F... +Compiling alpha_2_8_7_1.F... Compiling alpha_2_8_7.F... Compiling alpha_2_8_8_1_1.F... Compiling alpha_2_8_8_1.F... @@ -46784,8 +46820,8 @@ Compiling offset_alpha_2_3_1_4_1.F... Compiling offset_alpha_2_3_1.F... Compiling offset_alpha_2_3_2_1.F... -Compiling offset_alpha_2_3_2_4_1.F... Compiling offset_alpha_2_3_2_3_1.F... +Compiling offset_alpha_2_3_2_4_1.F... Compiling offset_alpha_2_3_3_1.F... Compiling offset_alpha_2_3_4_1.F... Compiling offset_alpha_2_3_5_1.F... @@ -46805,8 +46841,8 @@ Compiling offset_alpha_2_5_10_5_1.F... Compiling offset_alpha_2_5_10_6_1.F... Compiling offset_alpha_2_5_10_7_1.F... -Compiling offset_alpha_2_5_10_8_1.F... Compiling offset_alpha_2_5_10_8_1_1.F... +Compiling offset_alpha_2_5_10_8_1.F... Compiling offset_alpha_2_5_11_1_1.F... Compiling offset_alpha_2_5_11_1.F... Compiling offset_alpha_2_5_1_1.F... @@ -46844,8 +46880,8 @@ Compiling offset_alpha_2_7_7_1.F... Compiling offset_alpha_2_8_1_1.F... Compiling offset_alpha_2_8_1.F... -Compiling offset_alpha_2_8_2_1.F... Compiling offset_alpha_2_8_3_1.F... +Compiling offset_alpha_2_8_2_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... @@ -46962,24 +46998,6 @@ 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... -Compiling eaf_mrcc.F... -tce_subnxtask.F:85:72: - - 85 | end - | ^ -Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] -tce_subnxtask.F:1:32: - - 1 | integer function nxtasksub(nproc,ichunk,p_handle) - | ^ -note: '__result_nxtasksub' was declared here -Compiling tce_t3ac_offset.F... -Compiling tce_t4ac_offset.F... -Compiling tce_mrcc_refs_sym.F... -Compiling tce_mrcc_force_orben.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -46988,9 +47006,6 @@ 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_mrcc_diis_init.F... -Compiling tce_mrcc_heff.F... -Compiling tce_mrcc_diis.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -47012,13 +47027,45 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling tce_mrcc_ao2e.F... +Compiling tce_subnxtask.F... +Compiling tce_mrcc_sublock.c... +Compiling eaf_mrcc.F... +Compiling tce_t3ac_offset.F... +Compiling tce_t4ac_offset.F... +Compiling tce_mrcc_refs_sym.F... +Compiling tce_mrcc_force_orben.F... +tce_subnxtask.F:85:72: + + 85 | end + | ^ +Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] +tce_subnxtask.F:1:32: + + 1 | integer function nxtasksub(nproc,ichunk,p_handle) + | ^ +note: '__result_nxtasksub' was declared here +Compiling tce_mrcc_diis_init.F... +Compiling tce_mrcc_heff.F... +Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... +tce_mrcc_tile.F:671:72: + + 671 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mrcc_tile.F:45:23: + + 45 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' +Making all in ccsd +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' Compiling tce_mrcc_gacp.F... Compiling tce_mrcc_daxfile.F... -Compiling tce_mrcc_diis_tidy.F... -Compiling tce_jacobi_sub_t1.F... -Compiling tce_jacobi_sub_t2.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -47035,6 +47082,9 @@ 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... @@ -47046,16 +47096,6 @@ Compiling tce_mrcc_create_cas1.F... Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.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:45:23: - - 45 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -47086,10 +47126,6 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... @@ -47263,6 +47299,14 @@ 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)) @@ -47276,14 +47320,6 @@ 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_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) @@ -47562,32 +47598,29 @@ Compiling dimpar_input.F... Compiling dimqm_prep.F... Compiling dimqm_main.F... -Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... +Compiling dimqm_polarizability.F... Compiling dimqm_iterative.F... -Compiling qmr_real.F... Compiling qmr_complex.F... +Compiling qmr_real.F... Compiling matvecReal.F... Compiling matvecComplex.F... Compiling dimqm_EqmE.F... -Compiling t2.F... -Compiling pphilo.F... -Compiling dimqm_fldpot.F... -Compiling dimqm_EqmN.F... -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)). -matvecReal.F:59:62: + 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)). +dimpar_input.F:265:38: - 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_main.F:89:55: @@ -47597,6 +47630,13 @@ 89 | if(.not. rtdb_get(rtdb,'dimqm:lfirst',mt_log, 1, lfirst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +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_main.F:191:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) @@ -47623,21 +47663,23 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dimpar_input.F:265:38: +dimqm_input.F:159:55: - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 + 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 ...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -matvecComplex.F:63:62: + 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: - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) | 2 - 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + 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)). +Compiling pphilo.F... dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -47662,25 +47704,16 @@ 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -qmr_complex.F:215:41: - - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling 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_printDipole.F... -Compiling dimqm_addop.F... Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... -Compiling seeded_qmr_real.F... -Compiling qmr_seed_real.F... -Compiling seeded_qmr_real_augment.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -47689,12 +47722,8 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -Compiling qmr_seed_complex.F... -Compiling dimqm_tidy.F... -Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... -Compiling CubicSpline.F... -Compiling dim_fock_xc.F... +Compiling seeded_qmr_real.F... +Compiling qmr_seed_real.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -47703,33 +47732,9 @@ 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 dim_getv.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 dim_tabcd.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 dim_eval_fnl.F... +Compiling seeded_qmr_real_augment.F... +Compiling qmr_seed_complex.F... +Compiling dimqm_tidy.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -47786,15 +47791,7 @@ 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) -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dim_grid_quadv0.F... +Compiling seeded_qmr_complex.F... dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -47803,6 +47800,11 @@ 199 | call ga_zero(g_dim_r) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling dimqm_broadcast.F... +Compiling CubicSpline.F... +Compiling dim_fock_xc.F... +Compiling dim_getv.F... +Compiling dim_tabcd.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -47819,7 +47821,39 @@ 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_grid_quadv0a.F... +seeded_qmr_real_augment.F:130:62: + + 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) + | 2 +...... + 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +seeded_qmr_real_augment.F:342:49: + + 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) + | 2 +...... + 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmr_seed_real.F:188:37: + + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 2 +...... + 188 | $ mt_dbl, 1,sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +seeded_qmr_real.F:121:38: + + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dim_eval_fnl.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -47843,6 +47877,8 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... @@ -47998,8 +48034,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' Compiling gwmol.F... Compiling ga_chol_inv_seq.F... -Compiling gw_defaults.F... Compiling gw_input.F... +Compiling gw_defaults.F... Compiling gw_init.F... Compiling gw_finalize.F... Compiling gw_memory.F... @@ -48008,10 +48044,6 @@ Compiling gw_cdgw.F... Compiling gw_cdgw_buildin.F... Compiling gw_cdgw_newton.F... -Compiling gw_cdgw_graph.F... -Compiling gw_analytic.F... -Compiling gw_analytic_newton.F... -Compiling gw_analytic_graph.F... gw_defaults.F:29:46: 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. @@ -48060,7 +48092,6 @@ 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) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48076,6 +48107,35 @@ 173 | 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:83:56: + + 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) + | 2 +...... + 83 | 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:325:34: + + 165 | call int_init(pars%rtdb, 1, cd_bas_han) + | 2 +...... + 325 | 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_cdgw_graph.F... +Compiling gw_analytic.F... +Compiling gw_analytic_newton.F... +Compiling gw_analytic_graph.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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:104:28: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48091,14 +48151,6 @@ 204 | 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_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_graph.F:141:32: 128 | call ga_brdcst(1038,converged,logs,0) @@ -48107,46 +48159,18 @@ 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_init.F:83:56: - - 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) - | 2 -...... - 83 | 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:325:34: - - 165 | call int_init(pars%rtdb, 1, cd_bas_han) - | 2 -...... - 325 | 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_ri_init.F... Compiling gw_invdiag.F... Compiling gw_tools.F... Compiling gw_analytic_wmn.F... Compiling gw_analytic_sigmac.F... -Compiling gw_analytic_ovscale.F... Compiling gw_analytic_addrpa.F... +Compiling gw_analytic_ovscale.F... Compiling gw_analytic_rpa.F... Compiling gw_analytic_scalxpy.F... Compiling gw_analytic_sigmac_graph.F... Compiling gw_minres.F... Compiling gw_cdgw_buildrn_graph.F... -Compiling gw_cdgw_buildiw.F... -Compiling gw_cdgw_buildin_graph.F... -Compiling gw_cdgw_buildpi.F... -Compiling gw_cdgw_buildrn_minres.F... -gw_cdgw_buildrn_minres.F:207:28: - - 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) - | 2 -...... - 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -48175,6 +48199,28 @@ 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_buildiw.F... +Compiling gw_cdgw_buildin_graph.F... +Compiling gw_cdgw_buildpi.F... +Compiling gw_cdgw_buildrn_minres.F... +gw_ri_init.F:188:72: + + 188 | offk = k_buf + offset*nij + | ^ +Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] +gw_ri_init.F:31:39: + + 31 | integer g_3ceris,shlo,shhi,offset,ld + | ^ +note: 'offset' was declared here +gw_cdgw_buildrn_minres.F:207:28: + + 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) + | 2 +...... + 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_buildrn_minres.F:192:72: 192 | $ (0.5d0/(temp - arg))**2) ) @@ -48205,16 +48251,6 @@ 40 | logical ok,dorfp | ^ note: 'dorfp' was declared here -gw_ri_init.F:188:72: - - 188 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_ri_init.F:31:39: - - 31 | integer g_3ceris,shlo,shhi,offset,ld - | ^ -note: 'offset' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libgwmol.lock @@ -48271,8 +48307,8 @@ Compiling yorghr.F... Compiling ygehrd.F... Compiling ysterf.F... -Compiling ylagtf.F... Compiling ylarnv.F... +Compiling ylagtf.F... Compiling ylagts.F... Compiling yasum.F... Compiling ypotri.F... @@ -48284,12 +48320,12 @@ Compiling ygelss.F... Compiling ygtsv.F... Compiling ypftrf.F... -Compiling ytfsm.F... Compiling ypftri.F... +Compiling ytfsm.F... Compiling ygetrf.F... Compiling ygetri.F... -Compiling ifily.F... Compiling ygetrs.F... +Compiling ifily.F... Compiling jscal.F... Compiling jaxpy.F... Compiling jgemm.F... @@ -48300,9 +48336,9 @@ Compiling jgesvd.F... Compiling jgeev.F... Compiling jgetrs.F... +Compiling jlacpy.F... Compiling jgetrf.F... Compiling ysfrk.F... -Compiling jlacpy.F... Compiling ysysv.F... Compiling ysytrf.F... Compiling ysytrs.F... @@ -48349,12 +48385,12 @@ Compiling util_version.F... Compiling util_nwchem_version.F... Compiling util_scalapack_info.F... -Making all in md5 make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' +Making all in md5 make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' make[3]: Nothing to be done for '/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a'. make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' @@ -51948,7 +51984,7 @@ converting tce_mrcc_ao2e.F to 32-bit integers for BLAS/LAPACK converting tce_subnxtask.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 32-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.1974507 +Could not open file: tce_mrcc_sublock.F.2737694 converting eaf_mrcc.F to 32-bit integers for BLAS/LAPACK converting tce_t3ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 32-bit integers for BLAS/LAPACK @@ -52128,22 +52164,22 @@ 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 smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "# Request modules from user: pnnl" >> nwchem_config.h -cat util_module_avail_F.end >> ../util/util_module_avail.F -echo The following subdirectories are built: >> NWCHEM_CONFIG +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" >> nwchem_config.h -echo NWints analyz atomscf bq 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 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" >> nwchem_config.h -echo corresponding to these libraries: >> NWCHEM_CONFIG +echo NWints analyz atomscf bq 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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h -echo -lnwints -lanalyze -lguess -lbq -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 corresponding to these libraries: >> NWCHEM_CONFIG +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo "CONFIG_LIBS = " >> nwchem_config.h +echo -lnwints -lanalyze -lguess -lbq -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 +cat util_module_avail_F.end >> ../util/util_module_avail.F 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 >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG @@ -52161,19 +52197,19 @@ `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 smd_input 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 for module in NWints analyz atomscf bq 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 "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" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG @@ -52199,10 +52235,10 @@ ***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-7.2.3/build-mpich/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64 -Making libraries in include -make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include' test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64 ./util/util_nwchem_version.bash +Making libraries in include +make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include' for dir in include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons 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 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/$dir ; \ (cd /build/reproducible-path/nwchem-7.2.3/build-mpich/src/$dir; make SKIP_COMPILERS=1 include_stamp) ; \ @@ -53680,12 +53716,12 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/basis' Compiling basis.F... Compiling bas_input.F... -Compiling bas_contrib.F... Compiling bas_checksum.F... +Compiling bas_contrib.F... Compiling basisP.F... Compiling bas_blas.F... -Compiling bas_vec_info.F... Compiling bas_blasP.F... +Compiling bas_vec_info.F... bas_checksum.F:45:43: 44 | call checksum_update(ltob, bas_spherical(basis)) @@ -53724,14 +53760,13 @@ Compiling geom_input2.F... Compiling geom_3d.F... Compiling geom_2d.F... -Compiling geom_1d.F... Compiling geom_numcore.F... +Compiling geom_1d.F... Compiling geom_checksum.F... -Compiling geom_freeze.F... Compiling geom_print_ecce.F... +Compiling geom_freeze.F... Compiling geom_fragment.F... Compiling geom_getsym.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/geom' geom_freeze.F:54:49: 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then @@ -53756,6 +53791,7 @@ 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) +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/geom' geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -53772,6 +53808,7 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling geom_hnd.F... geom.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -53796,7 +53833,6 @@ 3367 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling geom_hnd.F... geom_hnd.F:4628:12: 4627 | 120 DO 260 NR=1,N2 @@ -53876,8 +53912,8 @@ Compiling memory_input.F... Compiling input_set.F... Compiling input_title.F... -Compiling memory_def.F... Compiling get_inp_file.F... +Compiling memory_def.F... Compiling speech_input.F... input_set.F:173:12: @@ -53926,8 +53962,8 @@ Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' -Compiling rtdb_f2c.c... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' +Compiling rtdb_f2c.c... Compiling rtdb.c... Compiling rtdb_seq.c... Compiling context.c... @@ -53993,18 +54029,6 @@ Compiling task.F... Compiling task_input.F... Compiling task_shell_input.F... -Compiling task_num_grad.F... -Compiling task_vscf.F... -Compiling task_property.F... -Compiling task_dntmc.F... -task_thermo.F:80:61: - - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54021,6 +54045,22 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_hessian.F:246:53: + + 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) + | 2 +...... + 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_hessian.F:247:53: + + 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) + | 2 +...... + 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_et.F:46:57: 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) @@ -54029,42 +54069,38 @@ 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.F:180:50: - - 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 -...... - 582 | 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_bsse.F... -Compiling task_jefftce.F... -task_dntmc.F:77:61: +task_thermo.F:80:61: - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_hessian.F:246:53: +task_gradient.F:560:50: - 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) - | 2 + 320 | $ numerical)) numerical = .false. + | 2 ...... - 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling task_rfcf.F... -task_hessian.F:247:53: + 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: - 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) - | 2 + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 ...... - 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)). -Compiling task_ncc.F... + 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.F:180:50: + + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 +...... + 582 | 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)) @@ -54081,6 +54117,7 @@ 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)). +Compiling task_num_grad.F... task_energy.F:151:57: 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) @@ -54105,23 +54142,28 @@ 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_gradient.F:560:50: +Compiling task_vscf.F... +Compiling task_property.F... +Compiling task_dntmc.F... +Compiling task_bsse.F... +task_optimize.F:160:63: - 320 | $ numerical)) numerical = .false. - | 2 + 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .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: + 160 | 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... +task_dntmc.F:77:61: - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_gwmol.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)). +Compiling task_ncc.F... task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -54138,6 +54180,16 @@ 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_rfcf.F... +Compiling task_gwmol.F... +task_num_grad.F:285:52: + + 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) + | 2 +...... + 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54146,6 +54198,14 @@ 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_num_grad.F:506:58: + + 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) + | 2 +...... + 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -54162,30 +54222,6 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_num_grad.F:285:52: - - 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) - | 2 -...... - 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_num_grad.F:506:58: - - 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) - | 2 -...... - 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_optimize.F:160:63: - - 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 160 | 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_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -54250,9 +54286,6 @@ Compiling sym_get_cart.F... Compiling sym_grp_name.F... Compiling sym_ap_cart.F... -Compiling sym_cent_map.F... -Compiling sym_ops_get.F... -Compiling sym_num_ops.F... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -54263,23 +54296,26 @@ 32 | integer iop,lgth,unitf,print_level,i,j | ^ note: 'lgth' was declared here +Compiling sym_cent_map.F... +Compiling sym_num_ops.F... +Compiling sym_ops_get.F... Compiling sym_op_get.F... -Compiling sym_geom_prj.F... Compiling sym_pr_all.F... +Compiling sym_geom_prj.F... Compiling cross_prod.F... Compiling sym_op_cname.F... Compiling sym_pr_ops.F... Compiling deter3.F... Compiling sym_op_clsfy.F... +Compiling sym_tr_bs_op.F... Compiling sym_bs_irrep.F... Compiling sym_op_type.F... -Compiling sym_tr_bs_op.F... Compiling sym_char_tab.F... Compiling sym_pr_ctab.F... Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... -Compiling wrcell.F... Compiling sym_g_sym.F... +Compiling wrcell.F... Compiling dctr.f... Compiling sym_irrepname.F... Compiling sym_abelian.F... @@ -54309,8 +54345,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' Compiling output.f... Compiling errquit.F... -Compiling print_center.F... Compiling ffflush.F... +Compiling print_center.F... Compiling util_flush.F... Compiling util_sgroup.F... Compiling util_host.c... @@ -54326,12 +54362,6 @@ Compiling ga_ran_fill.F... Compiling ga_mix.F... Compiling ga_list.F... -Compiling ga_it_proj.F... -Compiling ga_get_diag.F... -Compiling ga_screen.F... -Compiling fortchar.c... -Compiling seq_output.F... -Compiling ga_mat2col.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -54340,10 +54370,14 @@ 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 two_ind_trn.F... +Compiling ga_it_proj.F... +Compiling ga_screen.F... +Compiling ga_get_diag.F... +Compiling fortchar.c... +Compiling seq_output.F... +Compiling ga_mat2col.F... Compiling util_ch_brd.F... -Compiling util_pname.F... -Compiling sread.F... +Compiling two_ind_trn.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -54352,7 +54386,6 @@ 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 swrite.F... fortchar.c: In function 'fcrcv_': fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); @@ -54360,11 +54393,13 @@ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ +Compiling util_pname.F... +Compiling sread.F... +Compiling swrite.F... 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... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -54373,61 +54408,55 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +Compiling util_nwchem_version.F... +Compiling util_ga_version.F... Compiling util_nwchem_paper.F... +util_sgroup.F:168:54: + + 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) + | 2 + 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) + 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling util_nwchem_srcdir.F... Compiling utilc_nwchem_srcdir.c... -Compiling util_ga_version.F... Compiling mk_fit_xf.F... Compiling int_2c_ga.F... Compiling ma_solve.F... Compiling ga_local_mdot.F... -Compiling util_wallsec.F... Compiling util_cpusec.F... -Compiling scatter.f... +Compiling util_wallsec.F... Compiling gather.f... +Compiling scatter.f... Compiling ga_trace_dg.F... Compiling lcopy.f... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling util_legal.F... Compiling util_file_name.F... +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling util_io_unit.F... Compiling util_speak.c... Compiling util_rtdb_speak.F... Compiling util_file_copy.c... -Compiling util_system.c... Compiling util_file_unlink.c... -Compiling util_rtdb_state.F... +Compiling util_system.c... Compiling util_sleep.c... +Compiling util_rtdb_state.F... Compiling ecce_print.c... Compiling util_random.F... 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)). 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 atoi.F... -Compiling indint.F... -Compiling util_wall_remain.c... -Compiling ga_normf.F... -Compiling corr_mk_ref.F... util_file_copy.c: In function 'util_file_parallel_copy': util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; @@ -54435,42 +54464,18 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ +Compiling util_md_sockets.c... +Compiling dgewr.F... +Compiling atoi.F... +Compiling indint.F... +Compiling util_wall_remain.c... +Compiling ga_normf.F... +Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... Compiling get_density.F... Compiling moeig_read.F... -Compiling util_debug.c... -Compiling util_erf.F... -Compiling util_cflush.c... -Compiling util_ascii_plot.F... -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 122 | call ecce_print1(csym, mt_int, sym, nmo) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -corr_mk_ref.F:384:14: - - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ga_it2.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_lkain_ext.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -54503,9 +54508,7 @@ 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 ma_print.F... -Compiling freeze_input.F... -Compiling ga_extra.F... +Compiling util_debug.c... bgj.F:399:60: 69 | & 1, itype)) then @@ -54514,9 +54517,41 @@ 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +movecs_ecce.F:122:38: + + 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) + | 2 + 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) + 122 | call ecce_print1(csym, mt_int, sym, nmo) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling util_erf.F... +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_cflush.c... +moeig_read.F:69:45: + + 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status + | 2 + 68 | if (ok .eq. 1) then + 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling util_ascii_plot.F... +Compiling util_length_scale.F... +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.)) @@ -54525,6 +54560,7 @@ 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.c... Compiling util_patch_test.F... Compiling util_ndim_test.F... Compiling util_perf_test.F... @@ -54532,68 +54568,103 @@ Compiling util_test_eig.F... Compiling util_dra_test.F... Compiling util_eaf_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... -Compiling util_xyz.F... -util_eaf_test.F:371:30: +ga_it2.F:969:55: - 190 | $ DMAP(iter), - | 2 + 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) + | 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: + 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_it2.F:993:51: - 191 | $ buf(1), buf_sz)) - | 2 + 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) + | 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: + 993 | $ call ga_get(g_c, 1, nsub-1, 1, 1, zc, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_it2.F:994:32: - 219 | $ DMAP(iter), - | 2 + 988 | call ga_brdcst(1, c, mdtob_nsub1, 0) + | 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: + 994 | call ga_brdcst(1, zc, 2*mdtob_nsub1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_it2.F:1022:36: - 220 | $ buf2(1), buf_sz)) - | 2 + 1009 | call ga_add_patch( c(isub), g_y, 1, n, isub, isub, + | 2 ...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_mpinap.c... -util_dra_test.F:101:38: + 1022 | call ga_add_patch( zc(isub), g_y, 1, n, isub, isub, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_it2.F:1039:35: - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 + 923 | call ga_scale(g_delta, mone) + | 2 ...... - 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: + 1039 | call ga_scale(g_delta, trust/rmax) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +ga_it2.F:124:53: - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 + 124 | call ga_get(g_x, i, i, ivec, ivec, x, 1) + | 1 ...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 + 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ga_it2.F:126:53: + + 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) + | 1 +...... + 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ga_it2.F:1286:55: + + 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol + | 2 +...... + 1286 | if (.not.rtdb_get(rtdb,'solver:restart',mt_int,1,restr)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:26: +ga_it2.F:189:41: - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 + 189 | call ga_put(g_a, i, i, i, i, 0.5*dble(i), 1) + | 1 ...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 + 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ga_it2.F:1324:60: + + 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) + | 2 +...... + 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_ma.F... +Compiling util_sf_test.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) @@ -54658,23 +54729,32 @@ 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 ga_lkain_2cpl3_ext.F... -ga_extra.F:52:47: +Compiling ga_lkain_2cpl3.F... +util_dra_test.F:101:38: - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 ...... - 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: + 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_io.F... +util_dra_test.F:162:18: - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 ...... - 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)). + 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) @@ -54707,6 +54787,7 @@ 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +Compiling util_xyz.F... util_ga_test.F:975:25: 975 | call ga_scale(g_a, factor) @@ -54747,90 +54828,41 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -ga_it2.F:969:55: - - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -...... - 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:993:51: - - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 -...... - 993 | $ call ga_get(g_c, 1, nsub-1, 1, 1, zc, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:994:32: - - 988 | call ga_brdcst(1, c, mdtob_nsub1, 0) - | 2 -...... - 994 | call ga_brdcst(1, zc, 2*mdtob_nsub1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:1022:36: - - 1009 | call ga_add_patch( c(isub), g_y, 1, n, isub, isub, - | 2 -...... - 1022 | call ga_add_patch( zc(isub), g_y, 1, n, isub, isub, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:1039:35: - - 923 | call ga_scale(g_delta, mone) - | 2 -...... - 1039 | call ga_scale(g_delta, trust/rmax) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_it2.F:124:53: +Compiling util_ma.F... +util_eaf_test.F:371:30: - 124 | call ga_get(g_x, i, i, ivec, ivec, x, 1) - | 1 + 190 | $ DMAP(iter), + | 2 ...... - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:126:53: + 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: - 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) - | 1 + 191 | $ buf(1), buf_sz)) + | 2 ...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1286:55: + 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: - 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol - | 2 + 219 | $ DMAP(iter), + | 2 ...... - 1286 | if (.not.rtdb_get(rtdb,'solver:restart',mt_int,1,restr)) - | 1 + 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)). -ga_it2.F:189:41: - - 189 | call ga_put(g_a, i, i, i, i, 0.5*dble(i), 1) - | 1 -...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1324:60: +util_eaf_test.F:387:37: - 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 + 220 | $ buf2(1), buf_sz)) + | 2 ...... - 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_dgeev.F... -Compiling util_nwsort.F... -Compiling util_mygabcast.c... -Compiling util_getppn.c... + 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_mpinap.c... +Compiling ga_lkain_2cpl3_ext.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -54863,7 +54895,6 @@ 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_units.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -54874,6 +54905,11 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here +Compiling util_dgeev.F... +Compiling util_nwsort.F... +Compiling util_mygabcast.c... +Compiling util_getppn.c... +Compiling util_units.F... Compiling util_align.F... Compiling util_intrsc2008.F... Compiling util_fadvise.c... @@ -54893,15 +54929,15 @@ Compiling util_dpofa.F... Compiling util_dgedi.F... Compiling linux_cpu.c... -Compiling linux_random.c... Compiling linux_shift.F... -Compiling linux_printaff.c... +Compiling linux_random.c... Compiling erfc.c... +Compiling linux_printaff.c... Compiling linux_setfpucw.c... Making all in md5 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' Compiling util_version.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' Compiling util_scalapack_info.F... Compiling md5wrap.c... Compiling md5.c... @@ -54964,20 +55000,12 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling ga_matpow.F... Compiling util_pack.F... -Compiling dabssum.F... Compiling dabsmax.F... +Compiling dabssum.F... Compiling dfill.F... Compiling ifill.f... Compiling mabyte_fill.F... Compiling zfill.f... -Compiling ga_it_lsolve.F... -Compiling ga_it_orth.F... -Compiling ga_orthog.F... -Compiling idamin.f... -Compiling util_jacobi.F... -Compiling stpr_sjacobi.F... -Compiling util_rsg.f... -Compiling util_memcpy.c... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -54986,17 +55014,18 @@ 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_asymmetr.c... -Compiling ga_accback.c... -Compiling util_gnxtval.c... -Compiling nxtask.F... +Compiling ga_it_lsolve.F... +Compiling ga_it_orth.F... +Compiling ga_orthog.F... echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -Compiling util_mirror.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -Compiling ga_copy_dz.F... -Compiling dgami.f... +Compiling idamin.f... +Compiling util_jacobi.F... +Compiling util_rsg.f... +Compiling stpr_sjacobi.F... +Compiling util_memcpy.c... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -55007,8 +55036,14 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here +Compiling ga_accback.c... +Compiling ga_asymmetr.c... +Compiling util_gnxtval.c... +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... nxtask.F:125:72: 125 | end @@ -55020,8 +55055,11 @@ | ^ note: '__result_nxtask0' was declared here nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... +Compiling icopy.f... +Compiling dsum.f... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -55030,10 +55068,12 @@ 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 icopy.f... -Compiling dsum.f... Compiling dgefa.f... Compiling zsum.f... +util_talker.c: In function 'util_talker_': +util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] + 23 | int sock = 0, valread; + | ^~~~~~~ dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -55044,10 +55084,6 @@ 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:23:19: warning: unused variable 'valread' [-Wunused-variable] - 23 | int sock = 0, valread; - | ^~~~~~~ dgami.f:937:10: 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', @@ -55107,18 +55143,13 @@ Compiling pscale.c... Compiling clustrxx5.c... Compiling clustrxx4.c... -Compiling pstein4.c... Compiling pstein5.c... +Compiling pstein4.c... Compiling peigs_dlasq1.c... Compiling b_ortho.c... Compiling chol_bcst.c... Compiling choleski9.c... -Compiling conjug22.c... Compiling ci_entry.c... -Compiling de_sym.c... -Compiling exit2.c... -Compiling exit.c... -chol_bcst.c: In function 'chol_pipe_bcast': b_ortho.c: In function 'b_ortho': b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", @@ -55130,6 +55161,13 @@ | ~~ | | | Integer {aka long int} +mgscs.c: In function 'mgscs': +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -55140,6 +55178,7 @@ | ~~ | | | Integer {aka long int} +pscale.c: In function 'pscale_': b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -55150,56 +55189,199 @@ | ~~ | | | Integer {aka long int} +pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~~~ +pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~ +pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~ +pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~~~~ +clustrfix.c: In function 'clustrfix_': +chol_bcst.c: In function 'chol_pipe_bcast': chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 97 | Integer *junk, k, isize; | ^~~~~ -choleski9.c: In function 'sub_chol0': -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ -clustrxx4.c: In function 'clustrinv4_': -mgscs.c: In function 'mgscs': -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ +clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld ci_entry.c: In function 'ci_entry': +clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld +peigs_dlasq1.c: In function 'peigs_dlasq1': +clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld ci_entry.c:145:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 145 | printf("PeIGS: ci_entry_ :node %d : i < j \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld +peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 33 | printf(" error in ylasq1 info = %d \n", *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 34 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 139 | DoublePrecision eps, xj1, xj2; + | ^~~ ci_entry.c: In function 'ci_entry_': +peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 134 | Integer me; + | ^~ ci_entry.c:231:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 231 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld +clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] + 128 | Integer j, num_cls, num_all_cls; + | ^~~~~~~~~~~ +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ ci_entry.c:254:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 254 | printf( "PeIGS: ci_entry_ :node %d : i < j \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld +pstein5.c: In function 'pstein5': +pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +clustrfix.c: At top level: +clustrxx4.c: In function 'clustrinv4_': +clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] + 62 | static Integer clustr_check(c1, cn, imin, imax) + | ^~~~~~~~~~~~ +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ +clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 84 | DoublePrecision eps; + | ^~~ +clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~ +clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ +pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~ + | | + | Integer {aka long int} +pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~ + | | + | Integer {aka long int} +pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~~~ + | | + | Integer {aka long int} ci_entry.c: In function 'ci_size_': -pscale.c: In function 'pscale_': ci_entry.c:321:20: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~ @@ -55212,27 +55394,6 @@ | | | | int Integer {aka long int} | %ld -clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 84 | DoublePrecision eps; - | ^~~ -pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~~~ -clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~ -clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~~~ -pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~ -pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~ -pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~~~~ ci_entry.c:321:68: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~~~~~~~ @@ -55252,47 +55413,22 @@ | | | | int Integer {aka long int} | %ld -clustrxx5.c: In function 'clustrinv5_': -clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~ -peigs_dlasq1.c: In function 'peigs_dlasq1': -peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 33 | printf(" error in ylasq1 info = %d \n", *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 34 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ -peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ ci_entry.c:397:19: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 397 | printf("me = %d fil_mapvec_ \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld +clustrxx5.c: In function 'clustrinv5_': ci_entry.c:402:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); | ~^ ~~~~~~~~~ | | | | int Integer {aka long int} | %ld +clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~ ci_entry.c:402:60: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); | ~^ ~~~ @@ -55311,19 +55447,12 @@ | | | | int Integer {aka long int} | %ld -conjug22.c: In function 'lsl_conjugation2': ci_entry.c:409:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 409 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld -conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] - 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; - | ^~~~ -conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 94 | Integer i, me, nvecsA, nvecsB, linfo, id; - | ^~~~~ ci_entry.c:413:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 413 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem second argument is invalid \n", *me); | ~^ ~~~ @@ -55336,9 +55465,6 @@ | | | | int Integer {aka long int} | %ld -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ ci_entry.c:418:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 418 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem\n", *me); | ~^ ~~~ @@ -55357,27 +55483,6 @@ | | | | int Integer {aka long int} | %ld -pstein5.c: In function 'pstein5': -pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} ci_entry.c:428:28: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 428 | printf("fil_mapvec_ %d \n", i); | ~^ ~ @@ -55390,32 +55495,12 @@ | | | | int Integer {aka long int} | %ld -pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} ci_entry.c:433:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 433 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} ci_entry.c:435:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 435 | printf("fil_mapvec_ %d \n", i); | ~^ ~ @@ -55425,62 +55510,35 @@ ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((long unsigned int)k * 8)' must not be NULL [-Waddress] 444 | if ( mapvec + k == NULL ) { | ^~ -pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~ - | | - | Integer {aka long int} ci_entry.c:446:44: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 446 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~ - | | - | Integer {aka long int} -pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~~~ - | | - | Integer {aka long int} ci_entry.c:447:30: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 447 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld -clustrfix.c: In function 'clustrfix_': -clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld +choleski9.c: In function 'sub_chol0': +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ +Compiling conjug22.c... +Compiling de_sym.c... +Compiling exit.c... +Compiling exit2.c... +Compiling forLL.c... +de_sym.c: In function 'un_load': +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ exit2.c: In function 'l_exit_': -clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); | ~^ ~~ @@ -55493,34 +55551,14 @@ | | | | int Integer {aka long int} | %ld -clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 139 | DoublePrecision eps, xj1, xj2; - | ^~~ -clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 134 | Integer me; - | ^~ -clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] - 128 | Integer j, num_cls, num_all_cls; - | ^~~~~~~~~~~ -clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] - 127 | Integer jblk, nblk; - | ^~~~ -clustrfix.c: At top level: -clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] - 62 | static Integer clustr_check(c1, cn, imin, imax) - | ^~~~~~~~~~~~ +Compiling forLU.c... +conjug22.c: In function 'lsl_conjugation2': +conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] + 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; + | ^~~~ +conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 94 | Integer i, me, nvecsA, nvecsB, linfo, id; + | ^~~~~ exit.c: In function 'g_exit2_': exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); @@ -55553,23 +55591,11 @@ | | | | int Integer {aka long int} | %ld -Compiling forLL.c... -Compiling forLU.c... Compiling gmax.c... Compiling inverse.c... Compiling lu_mxm2.c... Compiling mapdif.c... Compiling mapdif1.c... -Compiling matmax.c... -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ -mapdif1.c: In function 'mapdif1_': -mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 79 | Integer me; - | ^~ -Compiling mdif2b.c... inverse.c: In function 'pipe_bcst_prev_col': inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 91 | Integer *junk, *ptr, k, isize; @@ -55578,7 +55604,17 @@ inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ +Compiling matmax.c... +Compiling mdif2b.c... Compiling mdiff1.c... +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ +mapdif1.c: In function 'mapdif1_': +mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 79 | Integer me; + | ^~ Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... @@ -55596,19 +55632,6 @@ | | | | int Integer {aka long int} | %ld -memreq_f.c: In function 'fmemreq_': -memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; | ^~~~~~ @@ -55641,12 +55664,24 @@ | ^~~~~~~~~ Compiling mxm25.c... Compiling mxm5x.c... +memreq_f.c: In function 'fmemreq_': +memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... Compiling pdspev_c.c... -Compiling pdspevx.c... ortho.c: In function 'ortho': ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", @@ -55678,8 +55713,77 @@ | ~~ | | | Integer {aka long int} -Compiling pdspgv_c.c... +Compiling pdspevx.c... pdspev_c.c: In function 'pdspev': +pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); + | ~^ ~~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 316 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspev_c.c:315:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 316 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspev_c.c:341:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 342 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 342 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 382 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, + | ^~~~~ +Compiling pdspgv_c.c... +Compiling pdspgvx.c... pdspevx.c: In function 'pdspevx': pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 353 | sprintf( filename, "pdspevx.%d", me); @@ -55765,73 +55869,6 @@ | | | | int Integer {aka long int} | %ld -pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); - | ~^ ~~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 316 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspev_c.c:315:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 316 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspev_c.c:341:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 342 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 342 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 382 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, - | ^~~~~ pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ @@ -55880,8 +55917,108 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ -Compiling pdspgvx.c... +Compiling pdsptri.c... +Compiling peigs_cmod.f... +Compiling pipe_fut.c... +pdspgvx.c: In function 'pdspgvx': +pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 423 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:422:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 423 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 467 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 467 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 513 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 513 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling pmmLSL.c... +pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_c.c: In function 'pdspgv': +pdspgvx.c:740:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -55902,7 +56039,12 @@ | ~~~~~~ | | | Integer {aka long int} -Compiling pdsptri.c... +pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -55923,6 +56065,12 @@ | ~~~~~~ | | | Integer {aka long int} +pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -55958,8 +56106,6 @@ pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 229 | Integer i, j, k, isize, msize, me, nproc; | ^~~~~ -Compiling peigs_cmod.f... -Compiling pipe_fut.c... pdsptri.c: In function 'pdsptri': pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -56025,134 +56171,29 @@ | | | | int Integer {aka long int} | %ld -Compiling pmmLSL.c... -Compiling pmmLUL.c... -pdspgvx.c: In function 'pdspgvx': -pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 423 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:422:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 423 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} +pmmLSL.c: In function 'pmmLSL': +pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ pipe_fut.c: In function 'pipe_bcst_fut_col': -pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 85 | Integer *junk, *ptr, k, isize; | ^~~~~ -pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +Compiling pmmLUL.c... Compiling pmmlsl2.c... -pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:740:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld Compiling pxerbla.c... Compiling qsort.c... -pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -Compiling resid.c... -pmmLSL.c: In function 'pmmLSL': -pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ -Compiling residual.c... pmmLUL.c: In function 'pmmLUL': pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ +pxerbla.c: In function 'pxerbla2_': +pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pmmlsl2.c: In function 'pmmlsl2': pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; @@ -56160,46 +56201,31 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ +Compiling resid.c... +Compiling residual.c... Compiling sfnorm.c... -pxerbla.c: In function 'pxerbla2_': -pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld Compiling shellsort.c... Compiling soluf.c... Compiling sonenorm.c... Compiling soort.c... Compiling sort.c... -Compiling sorteig.c... -Compiling tred22.c... -Compiling treesort3.c... -Compiling tresid.c... -sort.c: In function 'G_count': -sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] - 43 | Integer i, j, *k; - | ^ soluf.c: In function 'upperUF_': -Compiling util.c... soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision safeulp; | ^~~~~~~ -Compiling xerbla.c... -Compiling mapchk.c... +sort.c: In function 'G_count': +sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] + 43 | Integer i, j, *k; + | ^ +Compiling sorteig.c... +Compiling tred22.c... sorteig.c: In function 'sorteig': sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ -treesort3.c: In function 'reduce_list3': -tresid.c: In function 'tresid': -tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] - 118 | DoublePrecision t, derror, normA, ulp, dumb; - | ^~~~ -treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] - 109 | Integer *junk, k, num_indx; - | ^~~~ +Compiling treesort3.c... +Compiling tresid.c... +Compiling util.c... tred22.c: In function 'tred2': tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); @@ -56213,8 +56239,19 @@ | | | | int Integer {aka long int} | %ld -mapchk.c: In function 'mapchk_': +Compiling xerbla.c... +Compiling mapchk.c... +treesort3.c: In function 'reduce_list3': +treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] + 109 | Integer *junk, k, num_indx; + | ^~~~ Compiling pdiff.c... +Compiling pgexit.c... +tresid.c: In function 'tresid': +tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] + 118 | DoublePrecision t, derror, normA, ulp, dumb; + | ^~~~ +mapchk.c: In function 'mapchk_': mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] 59 | for (indx = 0; indx < *n; indx++ ) | ^~~ @@ -56222,7 +56259,6 @@ 64 | iptr++; | ^~~~ xerbla.c: In function 'xerbla': -Compiling pgexit.c... xerbla.c:45:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 45 | fprintf(stdout, " processor %d \n", mxmynd_()); | ~^ ~~~~~~~~~ @@ -56241,17 +56277,14 @@ | Integer {aka long int} Compiling reducemap.c... Compiling pstebz10.c... -Compiling pstebz11.c... -Compiling inv_it4.c... -Compiling inv_it5.c... pdiff.c: In function 'pdiff': -pgexit.c: In function 'pgexit': pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld +Compiling pstebz11.c... pdiff.c:131:58: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", | ~^ @@ -56272,21 +56305,16 @@ | ~~~~~~~~~ | | | Integer {aka long int} -Compiling inv_it3.c... -Compiling peigs_tldlfact.c... +pgexit.c: In function 'pgexit': pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); | ~^ ~~~~~~~~~ | | | | int Integer {aka long int} | %ld -inv_it4.c: In function 'inv_it4': -inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 78 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] - 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; - | ^~~~~~ +Compiling inv_it4.c... +Compiling inv_it5.c... +Compiling inv_it3.c... pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -56303,13 +56331,6 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -Compiling clustrf5.c... -Compiling r_ritz.c... -inv_it5.c: In function 'inv_it5': -inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 72 | DoublePrecision xj, sep; - | ^~~ -Compiling gdot.F... pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -56332,11 +56353,38 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ +Compiling peigs_tldlfact.c... +inv_it4.c: In function 'inv_it4': +inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 78 | DoublePrecision xj, sep; + | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ +inv_it5.c: In function 'inv_it5': +inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 72 | DoublePrecision xj, sep; + | ^~~ +Compiling clustrf5.c... +Compiling r_ritz.c... +Compiling gdot.F... +pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] + 496 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz11.c:226:6: note: 'nhigh' was declared here + 226 | nhigh, numeig, irem, isize, ival, linfo, + | ^~~~~ +pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] + 496 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz11.c:227:14: note: 'nlow' was declared here + 227 | iii, m, nlow, me, ncol, k, nn_procs, + | ^~~~ clustrf5.c: In function 'clustrf5_': -r_ritz.c: In function 'r_ritz_': clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] 188 | DoublePrecision ortol, xj, sepfine; | ^~~~~ +r_ritz.c: In function 'r_ritz_': r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; | ^~~~~~ @@ -56355,18 +56403,6 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ -pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz11.c:226:6: note: 'nhigh' was declared here - 226 | nhigh, numeig, irem, isize, ival, linfo, - | ^~~~~ -pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz11.c:227:14: note: 'nlow' was declared here - 227 | iii, m, nlow, me, ncol, k, nn_procs, - | ^~~~ clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ @@ -56381,8 +56417,8 @@ Compiling inverm.F... Compiling damax.f... Compiling dlaebz2.F... -Compiling heapsort.f... Compiling dstebz3.F... +Compiling heapsort.f... Compiling neblw2.F... Compiling dgetavec.F... Compiling dgetavec2.f... @@ -56390,8 +56426,6 @@ Compiling types1.f... Compiling xerbl2.f... Compiling menode.f... -Compiling pairup.f... -Compiling xstop.f... neblw2.F:123:72: 123 | RETURN @@ -56402,6 +56436,8 @@ 35 | INTEGER FUNCTION NEBLW2(N, V, D, E, WORK, INFO ) | ^ note: '__result_neblw2' was declared here +Compiling pairup.f... +Compiling xstop.f... dstebz3.F:501:18: 501 | IF( GU.LT.WL ) THEN @@ -56457,8 +56493,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/comm' Compiling mxbrod.F... Compiling mxcombv1.F... -Compiling mxsubs.F... Compiling sum.F... +Compiling mxsubs.F... Compiling maxx.F... Compiling peigs_dgop.F... mxbrod.F:84:20: @@ -56486,20 +56522,16 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/ctof' Compiling bortho_f.c... Compiling mxm25_f.c... -Compiling ortho_f.c... -Compiling onenorm_f.c... -Compiling mxm5x_f.c... Compiling mxm88_f.c... +Compiling mxm5x_f.c... +Compiling onenorm_f.c... +Compiling ortho_f.c... +Compiling pdspev_f.c... Compiling pdspevx_f.c... Compiling pdspgv_f.c... Compiling pdspgvx_f.c... -Compiling pdspev_f.c... Compiling resid_f.c... Compiling residual_f.c... -Compiling sonenorm_f.c... -Compiling tresid_f.c... -Compiling choleski_f.c... -Compiling inverse_f.c... bortho_f.c: In function 'bortho_': bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", @@ -56531,82 +56563,7 @@ | ~~ | | | Integer {aka long int} -pdspgv_f.c: In function 'pdspgv_': -pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 160 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgv_f.c:159:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 160 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx_f.c: In function 'pdspgvx_': -pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 180 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgvx_f.c:179:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 180 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx_f.c:192:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 192 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx_f.c: In function 'pdspevx_': -pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} ortho_f.c: In function 'ortho_': -pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} ortho_f.c:115:46: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -56627,12 +56584,6 @@ | ~~ | | | Integer {aka long int} -pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld ortho_f.c:115:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -56643,6 +56594,27 @@ | ~~ | | | Integer {aka long int} +pdspevx_f.c: In function 'pdspevx_': +pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} pdspev_f.c: In function 'pdspev_': pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -56654,6 +56626,12 @@ | ~~ | | | Integer {aka long int} +pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -56670,6 +56648,64 @@ | | | | int Integer {aka long int} | %ld +pdspgvx_f.c: In function 'pdspgvx_': +pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 180 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgvx_f.c:179:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 180 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx_f.c:192:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 192 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgv_f.c: In function 'pdspgv_': +pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 160 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgv_f.c:159:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 160 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling sonenorm_f.c... +Compiling tresid_f.c... +Compiling choleski_f.c... +Compiling inverse_f.c... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/ctof' rm -f libpeigs.a ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpeigs.a comm/*.o ctof/*.o src/c/*.o src/f77/*.o @@ -56680,8 +56716,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs' Making libraries in perfm make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/perfm' -Compiling perfm_end.F... Compiling perfm_start.F... +Compiling perfm_end.F... Compiling perfm_flop.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/perfm' Compiling dist.c... @@ -56698,8 +56734,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/bq' Compiling bq_input.F... Compiling bq_data.F... -Compiling bq_main.F... Compiling bq_rtdb.F... +Compiling bq_main.F... Compiling bq_force.F... Compiling bq_checksum.F... bq_rtdb.F:109:50: @@ -56730,8 +56766,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/cons' Compiling cons_input.F... Compiling cons.F... -Compiling cons_springs.F... Compiling cons_utils.F... +Compiling cons_springs.F... Compiling cons_rtdb.F... Compiling cons_data.F... cons_rtdb.F:1041:21: @@ -56818,9 +56854,7 @@ Compiling int_1estv.F... Compiling int_2e2c.F... Compiling int_2e3c.F... -Compiling int_canon.F... Compiling int_acc.F... -Compiling int_chk_init.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -56828,7 +56862,6 @@ :11:0: note: this is the location of the previous definition -Compiling int_chk_sh.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -56836,12 +56869,20 @@ :11:0: note: this is the location of the previous definition -Compiling int_init.F... +Compiling int_canon.F... +Compiling int_chk_init.F... +Compiling int_chk_sh.F... Compiling int_func_c.F... +Compiling int_init.F... Compiling int_l1e3ov.F... Compiling int_l1eall.F... Compiling int_l1eh1.F... Compiling int_l1eke.F... +Compiling int_l1eov.F... +Compiling int_l1epe.F... +Compiling int_l2e2c.F... +Compiling int_l2e3c.F... +Compiling int_lgen1e.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -56850,16 +56891,14 @@ 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_l1eov.F... -Compiling int_l1epe.F... -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... +Compiling intd_1eh1.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -56868,9 +56907,6 @@ 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 int_projpole.F... -Compiling int_term.F... -Compiling intd_1eh1.F... Compiling intd_1eov.F... Compiling intd_1eke.F... Compiling int_1er.F... @@ -56879,20 +56915,37 @@ Compiling intd_2e4c.F... Compiling intd_init.F... Compiling intd_1e3ov.F... +intd_2e4c.F:258:33: + + 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) + | 1 +...... + 565 | call ycopy((nint_x*lda),eri,1,scr,1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +intd_2e4c.F:286:21: + + 286 | call ycopy(3,0.0d00,0,roff,1) + | 1 +...... + 565 | call ycopy((nint_x*lda),eri,1,scr,1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +intd_2e4c.F:307:31: + + 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) + | 1 +...... + 565 | call ycopy((nint_x*lda),eri,1,scr,1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intbd_init4c.F... Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... Compiling intdd_1eh1.F... -intbdd_2e4c.F:236:25: - - 236 | call ycopy (numint,eri,1,scr,1) - | 1 -...... - 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intdd_1eov.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -56909,31 +56962,22 @@ 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) -intd_2e4c.F:258:33: - - 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) - | 1 -...... - 565 | call ycopy((nint_x*lda),eri,1,scr,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intd_2e4c.F:286:21: +intbdd_2e4c.F:236:25: - 286 | call ycopy(3,0.0d00,0,roff,1) - | 1 + 236 | call ycopy (numint,eri,1,scr,1) + | 1 ...... - 565 | call ycopy((nint_x*lda),eri,1,scr,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intd_2e4c.F:307:31: + 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) +intd_init.F:368:50: - 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) - | 1 + 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) + | 2 ...... - 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 intdd_1eov.F... + 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_2e2c.F... Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... @@ -56942,22 +56986,8 @@ Compiling intp_1eov.F... Compiling intp_1epe.F... Compiling intp_2e2c.F... -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). 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... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -56966,6 +56996,12 @@ 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_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... Compiling intpd_2e2c.F... @@ -57026,13 +57062,12 @@ Compiling hf1mke3.f... Compiling hf1mkr.f... Compiling hf1set3.F... -Compiling hf2mkr.F... Compiling hf2.F... +Compiling hf2mkr.F... Compiling hf2oi.f... Compiling hf3OIs.f... Compiling hfabc.f... Compiling hfctr3.f... -Compiling hferi.F... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -57043,11 +57078,12 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here +Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... Compiling hfmke.F... -Compiling hfmkr.F... Compiling hfnai.f... +Compiling hfmkr.F... Compiling hfset.F... Compiling igamma.F... Compiling hf_print.f... @@ -57080,8 +57116,8 @@ 129 | & MT_INT,1,int_tmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling int_norm.F... Compiling nmcoef.F... +Compiling int_norm.F... Compiling int_norm_2c.F... Compiling int_chk_sum.F... Compiling int_spcart.F... @@ -57220,8 +57256,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/ints_sp' Compiling genr70.F... Compiling init70.F... -Compiling sinfo.F... Compiling qout70.F... +Compiling sinfo.F... Compiling sp0000.F... Compiling sp0001.F... Compiling sp0011.F... @@ -57243,14 +57279,14 @@ Compiling hf2d.F... Compiling hfd2oi.f... Compiling hfderi.F... -Compiling hfefi.f... +Compiling hfdkei.F... Compiling hfdnai.f... +Compiling hfefi.f... Compiling hf2d_2a.F... Compiling hf2d_2b.F... -Compiling hfdkei.F... +Compiling hf2d_2a2b.F... Compiling hf2d_3a.F... Compiling hf2d_3a2b.F... -Compiling hf2d_2a2b.F... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... Compiling hf2PRtoAB.f... @@ -57279,372 +57315,278 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/texas' Compiling abcd.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/texas' +Compiling texas_face.F... Compiling texas_hf.F... Compiling big_service.F... -Compiling texas_face.F... Compiling getmem.F... -Compiling amshift.F... Compiling assemblx.F... +Compiling amshift.F... Compiling spec_block.F... Compiling cshneg.f... Compiling d_datlog.F... Compiling spec_calcint.F... Compiling spec_destiny.F... Compiling memoha.F... -Compiling precalc2.F... -Compiling prepint.F... -Compiling lab_reorder.F... -Compiling rt123.F... -spec_calcint.F:102:72: - - 102 | call doblock2(ibl,bl(ijblock),idoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:106:72: - - 106 | call doblock2(kbl,bl(klblock),jdoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: +texas_hf.F:436:72: - 114 | * isbdo,bl(isbl_split) ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:126:72: +Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 126 | call get_nparts(isupb,bl(isbl_part),nparts) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: +Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 134 | * bl(isbl_copy) ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: +Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 134 | * bl(isbl_copy) ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: +Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 136 | * bl(isbl_copy),maxsize) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: +Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 136 | * bl(isbl_copy),maxsize) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: +texas_hf.F:470:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +texas_hf.F:470:72: - 180 | * ibl,bl(ijblock),igo_back ) + 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) -spec_calcint.F:180:72: +texas_hf.F:470:72: - 180 | * ibl,bl(ijblock),igo_back ) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +texas_hf.F:470:72: - 180 | * ibl,bl(ijblock),igo_back ) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 180 | * ibl,bl(ijblock),igo_back ) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 180 | * ibl,bl(ijblock),igo_back ) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 485 | * bl(iqorder),ngcont) | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 485 | * bl(iqorder),ngcont) | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nblok1' 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:504:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 379 | * isbl_size,isbl_point) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 379 | * isbl_size,isbl_point) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: +texas_hf.F:504:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 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) -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: +texas_hf.F:504:72: - 1404 | * isbl_size,isbl_point) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: +texas_hf.F:504:72: - 1404 | * isbl_size,isbl_point) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 1455 | * isbl_size,isbl_point) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 1455 | * isbl_size,isbl_point) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 1459 | * bl(map_n0), nbls_n0) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 1459 | * bl(map_n0), nbls_n0) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 893 | * isbl_size,isbl_point) + 512 | * bl(isbl_split),isplit ) | 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: +texas_hf.F:512:72: - 897 | * bl(map_n0), nbls_n0) + 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: +texas_hf.F:512:72: - 897 | * bl(map_n0), nbls_n0) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 1793 | * isbl_size,isbl_point) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: - 1793 | * isbl_size,isbl_point) + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: - 1815 | * isbl_size,isbl_point) + 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: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: +texas_hf.F:936:72: - 1819 | * bl(map_n0), nbls_n0) + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: - 1237 | * isbl_size,isbl_point) + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: - 1237 | * isbl_size,isbl_point) + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: - 1241 | * bl(map_n0), nbls_n0) + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: - 1241 | * bl(map_n0), nbls_n0) + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 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 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 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 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 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 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 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 'ib' at (1); passed REAL(8) to INTEGER(8) +big_service.F:805:72: - 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: + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) + 805 | s=zero + | ^ +note: 'zero' was declared here spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) @@ -57740,87 +57682,6 @@ 1438 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -Compiling shells.F... -precalc2.F:34:72: - - 34 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:42:72: - - 42 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:75:72: - - 75 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:83:72: - - 83 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:312:72: - - 312 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:317:72: - - 317 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:336:72: - - 336 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:341:72: - - 341 | * nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:351:72: - - 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:351:72: - - 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:357:72: - - 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:357:72: - - 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1346:72: - - 1346 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1370:72: - - 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1390:72: - - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1390:72: - - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1456:72: 1456 | * bl(indx), ijenx,klenx) @@ -58121,314 +57982,403 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -big_service.F:805:72: +amshift.F:82:72: - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: + 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: - 805 | s=zero - | ^ -note: 'zero' was declared here -texas_hf.F:436:72: + 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: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 168 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 180 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 195 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 219 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 251 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 299 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +Compiling precalc2.F... +Compiling prepint.F... +spec_calcint.F:102:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 102 | call doblock2(ibl,bl(ijblock),idoit) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:106:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 106 | call doblock2(kbl,bl(klblock),jdoit) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 111 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 111 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: + + 114 | * isbdo,bl(isbl_split) ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +spec_calcint.F:114:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 114 | * isbdo,bl(isbl_split) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +spec_calcint.F:114:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:126:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 126 | call get_nparts(isupb,bl(isbl_part),nparts) | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: - 485 | * bl(iqorder),ngcont) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: - 485 | * bl(iqorder),ngcont) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + 158 | * bl(ijpres2),bl(klpres2) ) | 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 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 158 | * bl(ijpres2),bl(klpres2) ) | 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 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 158 | * bl(ijpres2),bl(klpres2) ) | 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 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * 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 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * 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 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * 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 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 'nkle' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 'nblok1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 512 | * bl(isbl_split),isplit ) + 379 | * isbl_size,isbl_point) | 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 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 512 | * bl(isbl_split),isplit ) + 379 | * isbl_size,isbl_point) | 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 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 512 | * bl(isbl_split),isplit ) + 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) -texas_hf.F:512:72: +spec_calcint.F:386:72: - 512 | * bl(isbl_split),isplit ) + 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:512:72: +spec_calcint.F:386:72: - 512 | * bl(isbl_split),isplit ) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 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 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: - 512 | * bl(isbl_split),isplit ) + 406 | * bl(isymm),nblspec) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +spec_calcint.F:406:72: - 512 | * bl(isbl_split),isplit ) + 406 | * bl(isymm),nblspec) | 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 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 512 | * bl(isbl_split),isplit ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 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 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 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 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 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) -texas_hf.F:936:72: +spec_calcint.F:1404:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 1404 | * isbl_size,isbl_point) | 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 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1455:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 1455 | * isbl_size,isbl_point) | 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 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1455:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 1455 | * isbl_size,isbl_point) | 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 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 1459 | * bl(map_n0), nbls_n0) | 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 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 1459 | * bl(map_n0), nbls_n0) | 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 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 893 | * isbl_size,isbl_point) | 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 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 893 | * isbl_size,isbl_point) | 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 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 897 | * bl(map_n0), nbls_n0) | 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 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 897 | * bl(map_n0), nbls_n0) | 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 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 1793 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -amshift.F:82:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + 1793 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: - 141 | * bl(indxx),lni*lnj,lnk*lnl) + 1815 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: - 168 | * bl(indxx),lni,lnj,lnk,lnl) + 1815 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: - 180 | * bl(indxx),lni,lnj,lnk,lnl) + 1819 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: - 195 | * bl(indxx),lni,lnj,lnk,lnl) + 1819 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: - 219 | * bl(indxx),lni,lnj,lnk,lnl) + 1237 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: - 251 | * bl(indxx),lni,lnj,lnk,lnl) + 1237 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: - 299 | * bl(indxx),lni,lnj,lnk,lnl) + 1241 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: - 341 | * bl(indxx),lni,lnj,lnk,lnl) + 1241 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -Compiling time.f... -Compiling zeroint.F... -Compiling missing.f... +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_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -58467,8 +58417,131 @@ 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 uniq_pairs.F... -Compiling texas_stubs.F... +precalc2.F:34:72: + + 34 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:42:72: + + 42 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:75:72: + + 75 | * nkl_uniqe,bl(kl_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:83:72: + + 83 | * nkl_uniqe,bl(kl_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:312:72: + + 312 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:317:72: + + 317 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:336:72: + + 336 | * nkl_uniqe,bl(kl_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:341:72: + + 341 | * nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:351:72: + + 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:351:72: + + 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:357:72: + + 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:357:72: + + 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1346:72: + + 1346 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1370:72: + + 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1390:72: + + 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1390:72: + + 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +Compiling lab_reorder.F... +Compiling rt123.F... +Compiling shells.F... +precalc2.F:1623:72: + + 1623 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1524:24: + + 1524 | est_ip=1.0d0 + | ^ +note: 'est_ip' was declared here +precalc2.F:1621:72: + + 1621 | fctsp= abs( est_is*est_jp ) + | ^ +Warning: 'est_is' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1523:24: + + 1523 | est_is=csi + | ^ +note: 'est_is' was declared here +precalc2.F:1623:72: + + 1623 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1549:24: + + 1549 | est_jp=1.0d0 + | ^ +note: 'est_jp' was declared here +precalc2.F:1628:72: + + 1628 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1606:25: + + 1606 | factab=abs( est_is*est_js ) + | ^ +note: 'factab' was declared here +Compiling time.f... +Compiling zeroint.F... zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -58484,13 +58557,6 @@ 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 Warning: Type mismatch in argument 'idpres' at (1); passed REAL(8) to INTEGER(8) -texas_stubs.F:7:0: - - 7 | #define USE_TEXAS -Warning: "USE_TEXAS" redefined -:11:0: - -note: this is the location of the previous definition zeroint.F:45:72: 45 | call zerosp(lnijkl,nbls,bl(ibuf),bl(idxnot),nbls2,ngcd) @@ -58576,24 +58642,16 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -Compiling transfor.F... -Compiling gencon.f... -Compiling derivat.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: +Compiling missing.f... +Compiling texas_stubs.F... +texas_stubs.F:7:0: - 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: + 7 | #define USE_TEXAS +Warning: "USE_TEXAS" redefined +:11:0: - 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) +note: this is the location of the previous definition +Compiling uniq_pairs.F... uniq_pairs.F:73:72: 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) @@ -58614,80 +58672,7 @@ 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling convert.f... -precalc2.F:1623:72: - - 1623 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1524:24: - - 1524 | est_ip=1.0d0 - | ^ -note: 'est_ip' was declared here -precalc2.F:1621:72: - - 1621 | fctsp= abs( est_is*est_jp ) - | ^ -Warning: 'est_is' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1523:24: - - 1523 | est_is=csi - | ^ -note: 'est_is' was declared here -precalc2.F:1623:72: - - 1623 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1549:24: - - 1549 | est_jp=1.0d0 - | ^ -note: 'est_jp' was declared here -precalc2.F:1628:72: - - 1628 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1606:25: - - 1606 | factab=abs( est_is*est_js ) - | ^ -note: 'factab' was declared here -Compiling test_calc2.f... -Compiling screened_op.F... -Compiling trobsa.F... -trobsa.F:292:72: - - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: - - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: - - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: - - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: - - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +Compiling transfor.F... spec_destiny.F:341:72: 341 | icfx(integ_n0)=iix(1) @@ -58728,6 +58713,27 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +Compiling gencon.f... +gencon.f:352:72: + + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:366:72: + + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:370:72: + + 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +Compiling derivat.F... +Compiling convert.f... +Compiling test_calc2.f... +Compiling screened_op.F... +Compiling trobsa.F... precalc2.F:488:24: 488 | est_ip=1.d0 @@ -58793,6 +58799,36 @@ 1023 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +trobsa.F:292:72: + + 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:329:72: + + 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:348:72: + + 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:364:72: + + 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:372:72: + + 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:382:72: + + 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) @@ -58897,11 +58933,16 @@ 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... Compiling ecp_down_m.f... -Compiling ecp_gaussq.f... -Compiling ecp_init_c2s.F... -Compiling ecp_init_con.F... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -58912,6 +58953,9 @@ 20 | double precision wa,wb,wc,zero,half | ^ note: 'wa' was declared here +Compiling ecp_gaussq.f... +Compiling ecp_init_c2s.F... +Compiling ecp_init_con.F... Compiling ecp_int0.F... Compiling ecp_int1.F... Compiling ecp_int2.F... @@ -58920,14 +58964,6 @@ Compiling ecp_matpr.F... Compiling ecp_radint0.F... Compiling ecp_radint1.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_radint2.F... Compiling ecp_s2ccoef.f... Compiling ecp_s2cnorm.F... @@ -58952,9 +58988,6 @@ 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... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -58965,6 +58998,9 @@ 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... @@ -59000,13 +59036,6 @@ 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... -Compiling hnd_ddtxyz.F... -Compiling hnd_hlf_ij.F... hnd_sxyz.F:18:52: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -59022,13 +59051,20 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_d1emem.F... +Compiling hnd_stvintd.F... +Compiling hnd_dderij.F... +Compiling hnd_sd_ij.F... +Compiling hnd_tvd_ij.F... +Compiling hnd_ddtxyz.F... +Compiling hnd_hlf_ij.F... Compiling hnd_dervxyz.F... Compiling hnd_initdd.F... Compiling hnd_dd1emem.F... +Compiling hnd_stvintdd.F... Compiling hnd_hlfd_ij.F... Compiling hnd_deriaj.F... Compiling hnd_terminate.F... -Compiling hnd_stvintdd.F... Compiling hnd_denxyz.F... Compiling hnd_elfder.F... Compiling hnd_giaoh01.F... @@ -59042,11 +59078,6 @@ Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... Compiling hnd_giaspd.F... -Compiling hnd_jkbcdf.F... -Compiling hnd_oechrg.F... -Compiling hnd_xyzgia.F... -Compiling hnd_giahnd.F... -Compiling hnd_giaxyz.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -59143,6 +59174,11 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling hnd_jkbcdf.F... +Compiling hnd_oechrg.F... +Compiling hnd_xyzgia.F... +Compiling hnd_giahnd.F... +Compiling hnd_giaxyz.F... Compiling hnd_jkwrys.F... Compiling hnd_spdgia.F... Compiling hnd_pso.F... @@ -59153,8 +59189,8 @@ Compiling hnd_init_1eelec.F... Compiling hnd_init_dso.F... Compiling hnd_init_1emtpl.F... -Compiling hnd_init_ops.F... Compiling hnd_init_pso.F... +Compiling hnd_init_ops.F... Compiling hnd_veloc.F... Compiling hnd_angmom.F... Compiling hnd_dipxyz.F... @@ -59195,20 +59231,19 @@ Compiling rel_SSLL.F... Compiling rel_SSSS.F... Compiling rel_init_con.F... -Compiling dmd_input.F... -Compiling zora_input.F... -Compiling x2c_input.F... -Compiling rel_oneld.F... -Compiling rel_oneld_cosmo.F... -Compiling rel_2e4cd_sf.F... -rel_oneld_cosmo.F:9:19: +rel_onel.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_oneld_cosmo.F:14:19: +rel_onel.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +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 \\ @@ -59217,11 +59252,12 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_onel.F:9:19: +Compiling rel_2e4cd_sf.F... +rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_onel.F:14:19: +rel_oneld_cosmo.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space @@ -59293,8 +59329,8 @@ Compiling outpud.F... Compiling teigd.F... Compiling atomd.F... -Compiling denmad.F... Compiling jacod.F... +Compiling denmad.F... Compiling pdfded.F... Compiling tracd.F... Compiling cmergd.F... @@ -59303,15 +59339,6 @@ Compiling oeigd.F... Compiling shalfd.F... Compiling trafsd.F... -Compiling creded.F... -denat.F:132:56: - - 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) - | 2 -...... - 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -59322,11 +59349,20 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^ note: 'tt' was declared here -Compiling tramad.F... +denat.F:132:56: + + 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) + | 2 +...... + 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling creded.F... Compiling square.F... -Compiling starcd.F... +Compiling tramad.F... Compiling datoms.F... Compiling guess_mem.F... +Compiling starcd.F... Compiling writel.F... Compiling printbasis.F... Compiling atscf_ecp.F... @@ -59346,34 +59382,14 @@ Compiling rhf_dens_mo.F... Compiling comp4_insert.F... Compiling scf_sym_adap.F... -Compiling rhf_fock_2e.F... Compiling scf_lindep.F... -Compiling scf.F... +Compiling rhf_fock_2e.F... Compiling ga_atom_blk.F... -Compiling int_1e_ga.F... +Compiling scf.F... Compiling scf_input.F... -Compiling vectors_inp.F... -Compiling schwarz_pr.F... Compiling schwarz_init.F... -Compiling ga_orth_mos.F... -Compiling int2e_balance.F... -Compiling schwarz_tidy.F... -scf_input.F:52:60: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -scf_input.F:79:64: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling vectors_inp.F... +Compiling int_1e_ga.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -59390,6 +59406,22 @@ 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:52:60: + + 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +scf_input.F:79:64: + + 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -59398,6 +59430,8 @@ 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 schwarz_pr.F... +Compiling ga_orth_mos.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -59414,23 +59448,39 @@ 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 scf_sym_scr.F... +Compiling schwarz_tidy.F... +Compiling int2e_balance.F... Compiling vectors.F... +Compiling scf_sym_scr.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... Compiling matrix_exp.F... Compiling scf_pstat.F... Compiling schwarz_max.F... Compiling movecs_proj.F... +Compiling movecs_rotate.F... Compiling movecs_molden.F... +mull_pop.F:162:44: + + 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) + | 2 +...... + 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mull_pop.F:177:40: + + 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) + | 2 + 176 | do i = 1,nbf_at + 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ao_fock_2e.F... -Compiling movecs_rotate.F... Compiling movecs_lock.F... Compiling fock_2e.F... Compiling fock_2e_et.F... Compiling fock_2e_a.F... -Compiling print_aoints.F... -Compiling fock_2e_b.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -59439,6 +59489,9 @@ 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 print_aoints.F... +Compiling fock_2e_b.F... +Compiling fock_upd_blk.F... movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -59447,6 +59500,7 @@ 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling fock_2e_cdf.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -59487,7 +59541,6 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling fock_2e_cdf.F... fock_2e.F:131:56: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -59496,35 +59549,69 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling fock_upd_blk.F... -Compiling fock_get_blk.F... -Compiling scf_vec_guess.F... -mull_pop.F:162:44: +vectors.F:1308:40: - 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) - | 2 + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 ...... - 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mull_pop.F:177:40: - - 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) - | 2 - 176 | do i = 1,nbf_at - 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) + 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_get_blk.F... +Compiling scf_vec_guess.F... Compiling rohf.F... -Compiling rohf_canon.F... Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... +Compiling rohf_canon.F... Compiling rohf_k2cf.F... -Compiling rohf_precon.F... -Compiling rohf_shift.F... -Compiling rohf_step.F... -Compiling rohf_rotate.F... -Compiling scf_get_info.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -59621,9 +59708,11 @@ 341 | if (.not. ga_destroy(g_tmp2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_hscale.F... -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... +Compiling rohf_precon.F... +Compiling rohf_shift.F... +Compiling rohf_step.F... +Compiling rohf_rotate.F... +Compiling scf_get_info.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -59656,7 +59745,6 @@ 98 | $ zero, crohf_g_fcp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_fock.F... rohf_canon.F:100:20: 79 | $ zero, g_movecs) @@ -59673,14 +59761,6 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_wrap.F:209:58: - - 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -59689,9 +59769,20 @@ 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling scf_movecs.F... -Compiling rohf_h1e.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_hscale.F... +Compiling fock_2e_file.F... +Compiling rohf_hxx.F... +Compiling rohf_fock.F... Compiling rohf_fock2g.F... +Compiling scf_movecs.F... scf_get_info.F:363:58: 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) @@ -59700,9 +59791,18 @@ 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_h1e.F... Compiling rohf_h2e.F... Compiling rohf_hessv2.F... Compiling rohf_dens.F... +scf_movecs.F:94:40: + + 16 | $ g_movecs)) + | 2 +...... + 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -59719,8 +59819,6 @@ 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling movecs_phase.F... -Compiling riscf_fock.F... rohf_fock.F:269:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -59737,74 +59835,11 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling movecs_phase.F... +Compiling riscf_fock.F... Compiling riscf_init.F... Compiling riscf_list.F... Compiling riscf_tidy.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)). -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 riscf_trans.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -59917,16 +59952,12 @@ 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling riscf_trans.F... Compiling do_riscf.F... Compiling riscf_dovecs.F... Compiling rohf_scat.F... -Compiling uhf_hessv.F... Compiling uhf.F... -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... -Compiling print_integ_list.F... -Compiling print_1eints.F... -Compiling riscf_square.F... +Compiling uhf_hessv.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -59935,17 +59966,11 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling riscf_io.F... -Compiling movecs_pr_anal.F... -Compiling rohf_lagr.F... -riscf_square.F:75:57: - - 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) - | 2 -...... - 75 | call ga_get (g_three, first, last, in, in, three, nint) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... +Compiling print_integ_list.F... +Compiling print_1eints.F... +Compiling riscf_square.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -59986,6 +60011,17 @@ 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)). +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 riscf_io.F... +Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... Compiling rohf_diis.F... Compiling rhf_fock.F... Compiling multipole.F... @@ -59993,30 +60029,8 @@ Compiling movecs_frag.F... Compiling localize.F... Compiling int_dip_ga.F... -rohf_diis.F:164:23: - - 164 | $ g_movecs, 0.d0, g_tmp ) - | 1 -...... - 414 | $ g_tmp2, 0.d0, g_tmp1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:167:54: - - 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, - | 1 -...... - 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:174:34: - - 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, - | 1 -Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) Compiling fock_xc.F... Compiling fock_j_fit.F... -Compiling rohf_jkfac.F... movecs_frag.F:84:63: 56 | $ call errquit('movecs_fragment: no fragment info?',0, @@ -60025,76 +60039,6 @@ 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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... -Compiling rohf_hessv2_ext.F... -Compiling rohf_hessv3_ext.F... -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling uhf_hessv2_ext.F... -fock_j_fit.F:17:45: - - 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) - | 1 -Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -Compiling cosmo_fock.F... -rohf_hessv3.F:862:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:863:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:882:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 882 | & g_tmp2,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:883:56: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:888:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 888 | & g_tmp3,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:890:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 890 | & g_dpv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:69:17: - - 69 | $ pflg, g_movecs, oskel, noskew, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) fock_xc.F:117:54: 103 | & calc_type)) then @@ -60145,57 +60089,42 @@ 444 | 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_2e_cam.F:118:49: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:118:55: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:134:51: +rohf_diis.F:164:23: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 164 | $ g_movecs, 0.d0, g_tmp ) + | 1 ...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 + 414 | $ g_tmp2, 0.d0, g_tmp1 ) + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:134:57: +rohf_diis.F:167:54: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, + | 1 ...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 + 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:140:50: +rohf_diis.F:174:34: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:140:56: + 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 rohf_jkfac.F... +Compiling uhf_jkfac.F... +fock_j_fit.F:17:45: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' + 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) + | 1 +Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +Compiling ga_get2eri.F... +Compiling scf_frozemb.F... +Compiling print_integrals.F... +Compiling rohf_hessv2_ext.F... +Compiling rohf_hessv3_ext.F... +Compiling uhf_hessv2_ext.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -60284,16 +60213,55 @@ 1591 | 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) -rohf_hessv3_ext.F:88:11: +Compiling uhf_precond_ext.F... +fock_2e_cam.F:118:49: - 88 | & g_movecs, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:429:11: + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:118:55: - 429 | & g_movecs, ! in : MO coefficients - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:134:51: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:134:57: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:140:50: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:140:56: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -60372,6 +60340,74 @@ 867 | & 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) +rohf_hessv3.F:862:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:863:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:882:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 882 | & g_tmp2,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:883:56: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:888:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 888 | & g_tmp3,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:890:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 890 | & g_dpv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:69:17: + + 69 | $ pflg, g_movecs, oskel, noskew, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/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:4115:72: 4115 | & GA_ERR) @@ -60382,19 +60418,19 @@ 2779 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... Compiling fock_labscal.F... -Compiling fock_scale.F... Compiling fock_2e_c.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' +Compiling fock_scale.F... Compiling fock_densc.F... Compiling schwarz_atom.F... Compiling comp4_ext.F... -Compiling ao_replicated.F... -Compiling int2e_file.F... Compiling schwarz_sh.F... +Compiling int2e_file.F... +Compiling ao_replicated.F... fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -60437,17 +60473,23 @@ note: 'ihi' declared here Compiling xlm_poles.F... Compiling cheby.F... -Compiling fastj.F... Compiling anlfit.F... +Compiling fastj.F... Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... Compiling vsint.F... Compiling pot_shell.F... -Compiling fastj_direct.F... -Compiling newfmm.F... -Compiling fastj_range.f... -Compiling potential.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 @@ -60478,44 +60520,7 @@ 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] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here -newfmm.F:1152:26: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -newfmm.F:1152:30: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling sint.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' -anlfit.F:615:72: - - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:42: - - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^ -note: 'ptwo' was declared here +Compiling fastj_direct.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -60532,16 +60537,16 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sint.F:146:72: +anlfit.F:615:72: - 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -sint.F:25:72: + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:42: - 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) + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^ +note: 'ptwo' was declared here anlfit.F:615:72: 615 | D(1)=PTWO @@ -60552,6 +60557,21 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here +Compiling fastj_range.f... +Compiling newfmm.F... +Compiling potential.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' +Compiling sint.F... +sint.F:146:72: + + 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) +sint.F:25:72: + + 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -60562,6 +60582,22 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here +newfmm.F:1152:26: + + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +newfmm.F:1152:30: + + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -60690,10 +60726,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' Making libraries in gradients make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gradients' -Compiling grad_force.F... Compiling gradients.F... -Compiling scf_gradient.F... +Compiling grad_force.F... Compiling grad1.F... +Compiling scf_gradient.F... Compiling grad_dens.F... Compiling grad_inp.F... Compiling ga_reorder.F... @@ -60730,32 +60766,15 @@ Compiling atwtest.F... Compiling direct_mp2.F... Compiling mointdriver.F... +Compiling moints_gsh1.F... Compiling moints_1e.F... Compiling moints_dbg.F... -Compiling moints_gsh1.F... Compiling moints_mem.F... Compiling moints_mp2.F... Compiling moints_stats.F... Compiling moints_full.F... Compiling sifs0.F... Compiling sifs1.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/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)) @@ -60764,6 +60783,7 @@ 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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/moints' moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -60796,6 +60816,30 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mointdriver.F:96:28: + + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 +...... + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +sifs1.F:1371:13: + + 911 | & fcore, ibitv, ierr ) + | 2 +...... + 1371 | & wdummy, idummy, ierr ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +direct_mp2.F:118:58: + + 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -60825,19 +60869,11 @@ 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) -sifs1.F:1371:13: - - 911 | & fcore, ibitv, ierr ) - | 2 -...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling moints_cutil.c... +Compiling moints_aodisk.F... Compiling moints_2x.F... Compiling moints_6x.F... Compiling moints_semi.F... -Compiling moints_aodisk.F... Compiling moints_aux2.F... moints_aodisk.F:1719:22: @@ -60986,13 +61022,13 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/input_dft' Compiling dft_inpana.F... Compiling dft_rdinput.F... -Compiling tol_inp.F... Compiling dft_input.F... +Compiling tol_inp.F... Compiling grid_inp.F... -Compiling cdft_inp.F... -Compiling occup_input.F... -Compiling conv_inp.F... Compiling xc_inp.F... +Compiling conv_inp.F... +Compiling occup_input.F... +Compiling cdft_inp.F... tol_inp.F:70:57: 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) @@ -61001,14 +61037,6 @@ 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)). -grid_inp.F:144:60: - - 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) - | 2 -...... - 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cdft_inp.F:71:54: 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) @@ -61049,6 +61077,14 @@ 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_inp.F:144:60: + + 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) + | 2 +...... + 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). occup_input.F:196:52: 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) @@ -61137,14 +61173,6 @@ 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)) - | 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)). xc_inp.F:4094:55: 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) @@ -61153,6 +61181,14 @@ 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_inpana.F:1093:28: + + 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 2 +...... + 1093 | & mt_dbl, numfunc, cfac(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_inpana.F:1114:55: 1072 | if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then @@ -61171,30 +61207,18 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/input_dft' Making all in scf_dft make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' -Compiling dft_main0d.F... Compiling dft_swapab.F... +Compiling dft_main0d.F... Compiling dft_scf.F... -Compiling dft_fockbld.F... Compiling print_irrep_occp.F... +Compiling dft_fockbld.F... Compiling dft_scfutil.F... Compiling dft_symbr.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_fant.F... -Compiling dft_fock_efield.F... -Compiling dft_frac_mo.F... -Compiling dft_printinfo.F... -dft_frac_mo.F:59:9: - - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -61259,6 +61283,8 @@ 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_fant.F... +Compiling dft_printinfo.F... dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -61272,6 +61298,15 @@ 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... +dft_canorg.F:221:53: + + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 +...... + 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -61376,23 +61411,24 @@ 2446 | 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)). +Compiling dft_frac_mo.F... +Compiling dft_nwmolden.F... +Compiling dft_spinflip.F... +Compiling dft_quickguess.F... dft_fock_efield.F:95:72: 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling dft_nwmolden.F... -Compiling dft_spinflip.F... -Compiling dft_quickguess.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' +dft_frac_mo.F:59:9: + + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -61404,17 +61440,17 @@ Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... +Compiling dft_mxovl.F... Compiling dft_mxspin_ovlp.F... Compiling dft_s2_value.F... -Compiling dft_mxovl.F... Compiling dft_scfcvg.F... -Compiling diis_bld12.F... Compiling diis_bsolve.F... Compiling diis_core.F... -Compiling diis_hamwgt.F... +Compiling diis_bld12.F... Compiling diis_driver.F... -Compiling cdft_util.F... +Compiling diis_hamwgt.F... Compiling dft_fdist_init.F... +Compiling cdft_util.F... dft_densm.F:103:59: 103 | status=rtdb_get(rtdb,'focc:occup_switch', mt_int,1,switch_focc) @@ -61460,11 +61496,7 @@ Compiling dft_roks_hessv_2e.F... Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... -Compiling dft_roks_search_precond.F... Compiling dft_roks_nr_solve.F... -Compiling dft_roks_step_energy.F... -Compiling dft_uks_hessv_2e.F... -Compiling dft_uks_energy.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -61473,6 +61505,14 @@ 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)). +dft_roks_energy.F:108:45: + + 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 +...... + 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -61481,14 +61521,6 @@ 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)). -dft_uks_energy.F:331:49: - - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 -...... - 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -61529,18 +61561,6 @@ 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_roks_energy.F:108:45: - - 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling dft_uks_hessv.F... -Compiling dft_uks_nr_solve.F... -Compiling dft_uks_search_precond.F... -Compiling dft_uks_step_energy.F... dft_cg_solve.F:120:11: 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. @@ -61573,6 +61593,22 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling dft_roks_search_precond.F... +Compiling dft_roks_step_energy.F... +Compiling dft_uks_energy.F... +Compiling dft_uks_hessv_2e.F... +Compiling dft_uks_hessv.F... +Compiling dft_uks_nr_solve.F... +Compiling dft_uks_search_precond.F... +Compiling dft_uks_step_energy.F... +dft_uks_energy.F:331:49: + + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 +...... + 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -61582,30 +61618,23 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft_cg' Making all in so_dft make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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 vectors_so.F... Compiling grad_dens_so.F... -Compiling grad_force_so.F... Compiling grad1_so.F... Compiling diis_driver_so.F... Compiling diis_bld12_so.F... Compiling diis_bsolve_so.F... Compiling diis_core_so.F... -Compiling diis_refvec_so.F... Compiling diis_hamwgt_so.F... -Compiling getv_coul.F... +Compiling diis_refvec_so.F... Compiling movecs_anal_so.F... -grad_force_so.F:269:63: - - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling getv_coul.F... +Compiling getv_exch0.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -61622,70 +61651,6 @@ 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) -movecs_anal_so.F:464:49: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -movecs_anal_so.F:464:56: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_scf_so.F:310:37: - - 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 310 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_scf_so.F:707:60: - - 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 707 | 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:1288:48: - - 1253 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) - | 2 -...... - 1288 | 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:1885:32: - - 1883 | call ecce_print1 ('iteration counter', mt_int, iter, 1) - | 2 - 1884 | call ecce_print1 ('iterative total energy difference', - 1885 | & 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:2315:53: - - 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 2315 | 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:2340:53: - - 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 2340 | 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) diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -61750,36 +61715,90 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_exch0.F... Compiling getv_exchX.F... Compiling getv_exchY.F... -Compiling sym_mo_adapt_so.F... -Compiling sym_char_tab_so.F... Compiling getv_exchZ.F... Compiling getv_dftxc.F... -vectors_so.F:164:43: +Compiling sym_mo_adapt_so.F... +grad_force_so.F:269:63: - 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) - | 1 + 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 sym_char_tab_so.F... +dft_scf_so.F:310:37: + + 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 ...... - 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status - | 2 + 310 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_scf_so.F:707:60: + + 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 707 | 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)). -vectors_so.F:264:48: +dft_scf_so.F:1288:48: - 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) + 1253 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) + | 2 +...... + 1288 | 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:1885:32: + + 1883 | call ecce_print1 ('iteration counter', mt_int, iter, 1) + | 2 + 1884 | call ecce_print1 ('iterative total energy difference', + 1885 | & 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:2315:53: + + 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 ...... - 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) - | 2 + 2315 | 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:2340:53: + + 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 2340 | 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 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, + | 2 + 463 | $ 0.0d0,g_tmp2) + 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +movecs_anal_so.F:464:56: + + 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, + | 2 + 463 | $ 0.0d0,g_tmp2) + 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling sym_mo_ap_op_so.F... -Compiling ga_orth_mos_so.F... Compiling sym_op_clsfy_so.F... +Compiling ga_orth_mos_so.F... Compiling ga_orthog_so.F... Compiling sym_op_cname_so.F... -Compiling grad_dens_so2.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -61787,9 +61806,10 @@ 436 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling grad_dens_so2.F... Compiling dft_scf_utils_so.F... -Compiling xc_exso.F... Compiling dft_frac_mo_so.F... +Compiling xc_exso.F... Compiling getv_coul_cd.F... dft_frac_mo_so.F:59:9: @@ -61799,6 +61819,22 @@ 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) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/so_dft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a dft_scf_so.o dft_densmso.o dft_mxovlso.o grad_force_so.o dft_gradients_so.o vectors_so.o grad_dens_so.o grad1_so.o diis_driver_so.o diis_bsolve_so.o diis_bld12_so.o diis_core_so.o diis_hamwgt_so.o diis_refvec_so.o movecs_anal_so.o getv_coul.o getv_exch0.o getv_exchX.o getv_exchY.o getv_exchZ.o getv_dftxc.o sym_mo_adapt_so.o sym_char_tab_so.o scf_sym_adap_so.o sym_mo_ap_op_so.o sym_op_clsfy_so.o ga_orth_mos_so.o ga_orthog_so.o sym_op_cname_so.o grad_dens_so2.o dft_scf_utils_so.o dft_frac_mo_so.o xc_exso.o getv_coul_cd.o @@ -61809,9 +61845,9 @@ Making all in coulomb make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/coulomb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/coulomb' +Compiling dft_3cincor.F... Compiling dft_mem3c.F... Compiling dft_fitcd.F... -Compiling dft_3cincor.F... Compiling dft_fitvc.F... Compiling dft_genspm.F... Compiling dft_get2eri.F... @@ -61849,14 +61885,14 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/coulomb' Making all in xc make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/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_vdw_init.F... Compiling xc_chkdispauto.F... +Compiling xc_vdw_init.F... Compiling 2ndDerivB97.c... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/xc' 2ndDerivB97.c: In function 'dft_xckernel_cb97_': @@ -61902,13 +61938,11 @@ 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_fitv.F... Compiling xc_hfexch.F... Compiling xc_lebedev.F... -Compiling xc_lyp88.F... -Compiling xc_perdew86.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -61917,6 +61951,8 @@ 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... @@ -61930,6 +61966,7 @@ Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... Compiling xc_fd.F... +Compiling xc_pbe96.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -61940,17 +61977,10 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_pbe96.F... Compiling xc_hcth.F... Compiling xc_xpbe96.F... Compiling xc_xpw91.F... Compiling xc_tarad.F... -Compiling xc_murakn.F... -Compiling xc_mitani.F... -Compiling xc_mitani_dmr.F... -Compiling xc_signf.F... -Compiling xc_gill96.F... -Compiling xc_xmpw91.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -61991,10 +62021,10 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_xpkzb99.F... -Compiling xc_cpkzb99.F... -Compiling xc_cMpbe96.F... -Compiling xc_xtpss03.F... +Compiling xc_murakn.F... +Compiling xc_mitani.F... +Compiling xc_mitani_dmr.F... +Compiling xc_signf.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -62035,6 +62065,12 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +Compiling xc_gill96.F... +Compiling xc_xmpw91.F... +Compiling xc_xpkzb99.F... +Compiling xc_cpkzb99.F... +Compiling xc_cMpbe96.F... +Compiling xc_xtpss03.F... Compiling xc_ctpss03.F... Compiling xc_oep.F... Compiling xc_sic_pert.F... @@ -62045,19 +62081,6 @@ Compiling xc_atomblock.F... Compiling xc_replicated.F... Compiling xc_ft97.F... -Compiling xc_lb94.F... -Compiling xc_op.F... -Compiling xc_cs00.F... -Compiling xc_kop.F... -Compiling xc_bc95.F... -Compiling xc_xm05.F... -Compiling xc_cm05.F... -Compiling xc_xpw6.F... -Compiling xc_xvs98.F... -Compiling xc_cvs98.F... -Compiling xc_xm06.F... -Compiling xc_cm06.F... -Compiling xc_spbe96.F... xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -62148,11 +62171,15 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^ note: 'd2fatnumdtda' was declared here -Compiling xc_ssbD_1.F... -Compiling xc_kt1.F... -Compiling xc_s12x.F... -Compiling xc_cams12x.F... -Compiling xc_camb88.F... +Compiling xc_lb94.F... +Compiling xc_cs00.F... +Compiling xc_op.F... +Compiling xc_kop.F... +Compiling xc_bc95.F... +Compiling xc_xm05.F... +Compiling xc_cm05.F... +Compiling xc_xpw6.F... +Compiling xc_xvs98.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -62263,6 +62290,8 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here +Compiling xc_cvs98.F... +Compiling xc_xm06.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -62303,9 +62332,7 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -Compiling xc_att_xc.F... -Compiling xc_camxpbe96.F... -Compiling xc_camxlsd.F... +Compiling xc_cm06.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -62346,14 +62373,19 @@ 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... +Compiling xc_camb88.F... +Compiling xc_att_xc.F... +Compiling xc_camxpbe96.F... +Compiling xc_camxlsd.F... Compiling xc_xwpbe.F... Compiling hse08fx.F... Compiling xc_xsogga.F... Compiling xc_xmvs15.F... -Compiling xc_xmn12.F... -Compiling xc_xmn15.F... -Compiling xc_csogga.F... -Compiling xc_xm11.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -62464,6 +62496,12 @@ 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... +Compiling steric_energy.F... xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) @@ -62554,17 +62592,27 @@ 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'ccb[5]' was declared here -Compiling xc_cm11.F... -Compiling steric_energy.F... Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... Compiling xc_xdm.F... Compiling ts_eval_fnl.F... +Compiling ts_tf.F... +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_vw.F... Compiling xc_xn12.F... -Compiling ts_tf.F... Compiling xc_xscan.F... +Compiling xc_cscan.F... +Compiling xc_xscanl.F... +Compiling xc_cscanl.F... +Compiling ts_pc.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -62725,15 +62773,6 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here -Compiling xc_cscan.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_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -62894,11 +62933,7 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -Compiling xc_xscanl.F... -Compiling xc_cscanl.F... -Compiling ts_pc.F... Compiling xc_xncap.F... -Compiling xc_xr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -62959,6 +62994,7 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here +Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... Compiling xc_cr2scan.F... Compiling xc_cr2scanl.F... @@ -63035,18 +63071,39 @@ Compiling dft_header.F... Compiling dft_mpole.F... Compiling dft_scatter.F... -Compiling dft_tstamp.F... Compiling dft_pstrace.F... +Compiling dft_tstamp.F... Compiling get_col.F... -Compiling movecs_log.F... Compiling nbf_to_mbf.F... -Compiling dft_frozemb_fde.F... +Compiling movecs_log.F... Compiling dft_frozemb.F... +Compiling dft_frozemb_fde.F... Compiling int_1e_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... Compiling dft_genutils.F... Compiling dft_cholinv.F... +dft_frozemb_fde.F:238:20: + + 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then + | 2 +...... + 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_frozemb_fde.F:360:41: + + 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, + | 1 +Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) +dft_frozemb_fde.F:492:31: + + 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) + | 2 +...... + 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_genutils.F:45:72: 45 | $ call errquit (pname//"n1 must equal n2") @@ -63073,27 +63130,6 @@ 134 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dft_frozemb_fde.F:238:20: - - 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then - | 2 -...... - 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_frozemb_fde.F:360:41: - - 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, - | 1 -Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) -dft_frozemb_fde.F:492:31: - - 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) - | 2 -...... - 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_utilmap.F:125:72: 125 | A (get_lo(3).le.get_hi(3)) @@ -63136,26 +63172,36 @@ Compiling grid_list.F... Compiling grid_setspac_params.F... Compiling grid_acc_def.F... +grid_setrad.F:121:58: + + 46 | & tol_reset)) tol_reset = .true. + | 2 +...... + 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling grid_memory.F... -Compiling grid_tasks.F... -Compiling grid_update_rtdb.F... -Compiling grid_gen_pts.F... -grid_update_rtdb.F:33:66: +grid_acc_def.F:336:57: - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 ...... - 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_update_rtdb.F:36:66: + 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: - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 + 420 | & job_grid_acc)) + | 2 ...... - 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 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... +Compiling grid_setspac.F... +Compiling grid_neighb.F... grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -63172,35 +63218,28 @@ 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)) - | 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: +grid_update_rtdb.F:33:66: - 420 | & job_grid_acc)) - | 2 + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 ...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -grid_setrad.F:121:58: + 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_update_rtdb.F:36:66: - 46 | & tol_reset)) tol_reset = .true. - | 2 + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 ...... - 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling grid_setspac.F... -Compiling grid_neighb.F... + 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling grid_cleanup.F... Compiling grid_gaussq.F... Compiling grid_finpts.F... +Compiling grid_init.F... +Compiling grid_loop.F... +Compiling grid_xcfit.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -63225,9 +63264,6 @@ 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_init.F... -Compiling grid_loop.F... -Compiling grid_xcfit.F... Compiling dftg_loop.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' grid_init.F:83:22: @@ -63250,10 +63286,16 @@ Compiling grid_utils.F... Compiling grid_sympts.F... Compiling grid_qpts.F... -Compiling grid_quadv0.F... -Compiling grid_quadv0a.F... -Compiling grid_quadv0b.F... -Compiling grid_quadvc.F... +grid_sswold.F:91:72: + + 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 + | ^ +Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] +grid_sswold.F:36:26: + + 36 | double precision ass,distnc,distnn,wsum + | ^ +note: 'ass' was declared here grid_sympts.F:146:17: 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) @@ -63262,6 +63304,41 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling grid_quadv0.F... +Compiling grid_quadv0a.F... +Compiling grid_quadv0b.F... +Compiling grid_quadvc.F... +Compiling grid_file.F... +Compiling grid_eaf.F... +grid_quadv0.F:463:72: + + 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +grid_quadv0.F:617:51: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0.F:779:60: + + 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_quadv0.F:911:47: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 911 | & 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_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -63326,46 +63403,6 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling grid_file.F... -grid_sswold.F:91:72: - - 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 - | ^ -Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] -grid_sswold.F:36:26: - - 36 | double precision ass,distnc,distnn,wsum - | ^ -note: 'ass' was declared here -grid_quadv0.F:463:72: - - 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -grid_quadv0.F:617:51: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:779:60: - - 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:911:47: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 911 | & 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 @@ -63374,7 +63411,6 @@ 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) -Compiling grid_eaf.F... grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -63568,8 +63604,8 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling dftg_cdfit.F... Compiling dftg_quadv0b.F... -Compiling dint_block_j.F... Compiling dftg_grad2.F... +Compiling dint_block_j.F... Compiling j_nucder_gen.F... Compiling dftg_beckew.F... Compiling dftg_wderiv.F... @@ -63587,6 +63623,16 @@ 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, @@ -63602,16 +63648,6 @@ 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-7.2.3/build-mpich/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/dftgrad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -63626,18 +63662,14 @@ Compiling tddft_input.F... Compiling tddft_init.F... Compiling tddft_memory.F... -Compiling tddft_iguess.F... Compiling tddft_dump.F... +Compiling tddft_iguess.F... Compiling tddft_davidson.F... Compiling tddft_transfm.F... Compiling tddft_contract.F... Compiling tddft_epsilon.F... Compiling tddft_subspace.F... Compiling tddft_diagon.F... -Compiling tddft_residual.F... -Compiling tddft_analysis.F... -Compiling tddft_dftinit.F... -Compiling tddft_finalize.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -63742,6 +63774,14 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -63750,16 +63790,12 @@ 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... Compiling tddft_schmidt.F... Compiling tddft_fold.F... -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling tddft_bdtensor.F... Compiling tddft_patch.F... Compiling tddft_civecs_phase.F... @@ -63768,6 +63804,7 @@ Compiling tddft_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... +Compiling tddft_lanczos.F... tddft_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -63800,8 +63837,9 @@ 1783 | $ '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_lanczos.F... Compiling tddft_lanczos_tda.F... +Compiling tddft_dipole.F... +Compiling tddft_prod_v.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -63810,19 +63848,9 @@ 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_dipole.F... -Compiling tddft_prod_v.F... Compiling tddft_basis.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' -tddft_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 -...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_lanczos_tda.F:144:10: +tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -63830,7 +63858,7 @@ 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 @@ -63838,15 +63866,7 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_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.F:144:10: +tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -63854,7 +63874,7 @@ 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.F:148:60: +tddft_lanczos_tda.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 2 @@ -63862,6 +63882,22 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_basis.F:105:29: + + 61 | call int_init(rtdb, 1, cd_bas_han) + | 2 +...... + 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_prod_v.F:161:51: + + 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) + | 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-7.2.3/build-mpich/src/nwdft/lr_tddft' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' @@ -63886,9 +63922,6 @@ Compiling tddft_grad_xy.F... Compiling tddft_grad_load_mo.F... Compiling tddft_grad_load_xy.F... -Compiling tddft_grad_tp.F... -Compiling tddft_grad_compute_t.F... -Compiling tddft_grad_r.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -63921,6 +63954,12 @@ 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_tp.F... +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... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -63945,20 +63984,9 @@ 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_r.F... -Compiling tddft_grad_trans_mo2ao.F... -Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... Compiling tddft_grad_epsilon.F... -Compiling tddft_grad_solve_product.F... -Compiling tddft_grad_solve_precond.F... -Compiling tddft_grad_compute_p.F... -Compiling tddft_grad_compute_w.F... -Compiling tddft_grad_g.F... -Compiling tddft_grad_get_dens.F... -Compiling tddft_grad_compute_dao.F... -Compiling tddft_grad_compute_g.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -63967,6 +63995,10 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_compute_p.F... +Compiling tddft_grad_compute_w.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -63975,6 +64007,16 @@ 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_g.F... +Compiling tddft_grad_compute_dao.F... +Compiling tddft_grad_get_dens.F... +Compiling tddft_grad_compute_g.F... +Compiling tddft_grad_grad_1e.F... +Compiling tddft_grad_grad_2e.F... +Compiling tddft_grad_make_2pdm.F... +Compiling tddft_grad_print_result.F... +Compiling tddft_grad_print_array.F... +Compiling tddft_grad_compute_energy.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -63983,7 +64025,10 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_grad_1e.F... +Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... +Compiling tddft_grad_fxc_l.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -64000,7 +64045,6 @@ 850 | & dbl_mb(k_frc_df0), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_grad_2e.F... tddft_grad_compute_g.F:932:47: 587 | & g_d, dum, dum, g_rhs_xc, calc_type, @@ -64009,14 +64053,6 @@ 932 | & 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_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... -Compiling tddft_grad_fxc_l.F... Compiling tddft_grad_fix_exc.F... Compiling tddft_grad_store_gradient.F... Compiling tddft_grad_util_print.F... @@ -64061,8 +64097,13 @@ Compiling zora_getv_NMRCS_SR.F... Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... -Compiling dft_zora_EPR-NMR_tools.F... -Compiling zora_getv_EPR.F... +dft_zora_utils_so.F:284:29: + + 283 | call ga_dgop(20166102, evals, noc, '+') + | 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_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -64079,25 +64120,7 @@ 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 calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.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) -Compiling zora_getv_HFine.F... -Compiling calc_zora_HFine.F... -dft_zora_EPR.F:47:32: - - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 424 | 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)). +Compiling dft_zora_EPR-NMR_tools.F... dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -64106,8 +64129,6 @@ 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 zora_getv_sf.F... -Compiling zora_getv_so.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -64118,53 +64139,17 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here -Compiling calc_EFG.F... -dft_zora_NMR.F:1086:37: - - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -...... - 1086 | $ giaoatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_NMR.F:66:32: +Compiling zora_getv_EPR.F... +Compiling calc_zora_EPR.F... +dft_zora_EPR.F:47:32: - 66 | & mt_log,1,do_prntNMRCS)) ! FA + 47 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + 424 | 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_EPR.F:376:72: - - 376 | factor=(-0.25d0)*coeffpol*ppt - | ^ -Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_EPR.F:339:39: - - 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) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: - - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[1]' was declared here +Compiling dft_zora_Hyperfine.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -64221,44 +64206,35 @@ 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)). -zora_getv_so.F:282:72: - - 282 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: - - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: - - 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... -dft_zora_Hyperfine.F:1515:38: +Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... +dft_zora_NMR.F:1086:37: - 1504 | $ 1,hfineatoms)) - | 2 + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 ...... - 1515 | $ hfineatoms,atomnr)) - | 1 + 1086 | $ giaoatoms,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: +dft_zora_NMR.F:66:32: - 48 | & mt_log,1,do_prntNMRCS)) ! FA + 66 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... - 1504 | $ 1,hfineatoms)) - | 2 + 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_EPR.F:376:72: + + 376 | factor=(-0.25d0)*coeffpol*ppt + | ^ +Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_EPR.F:339:39: + + 339 | double precision toac(2),coeffpol,toscale + | ^ +note: 'coeffpol' was declared here +Compiling zora_getv_sf.F... dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -64279,19 +64255,31 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here -dft_zora_Hyperfine.F:814:72: +zora_getv_sf.F:293:72: - 814 | & nexc) + 293 | g_dens(1)=g_dens0(1) | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:33: +Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:37: - 782 | integer l_zetanuc,k_zetanuc - | ^ -note: 'k_zetanuc' declared here + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[0]' was declared here +zora_getv_sf.F:294:72: + + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + | ^ +Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[1]' was declared here +Compiling zora_getv_so.F... +Compiling calc_EFG.F... +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_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -64308,6 +64296,54 @@ 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... +zora_getv_so.F:282:72: + + 282 | g_dens(1)=g_dens0(1) + | ^ +Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_so.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[0]' was declared here +zora_getv_so.F:283:72: + + 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + | ^ +Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_so.F:62:37: + + 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_Hyperfine.F:814:72: + + 814 | & nexc) + | ^ +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:33: + + 782 | integer l_zetanuc,k_zetanuc + | ^ +note: 'k_zetanuc' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/zora' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -64364,8 +64400,6 @@ Compiling zmat_spectral_range.F... Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... -Compiling elem_compare.F... -Compiling calc_array_partitioning.F... zmat_checksum.F:44:72: 44 | $ call errquit (pname//"n1 must equal n2") @@ -64376,14 +64410,9 @@ 55 | $ 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") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -dmat_io.F:154:72: +zmat_max_abs_elem.F:47:72: - 154 | $ call errquit (pname//"n1 must equal n2") + 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) pack_ga2buffer.F:133:39: @@ -64394,6 +64423,7 @@ 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling elem_compare.F... pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -64402,6 +64432,17 @@ 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling calc_array_partitioning.F... +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_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -64412,11 +64453,6 @@ 62 | $ call errquit (pname//"size of ainv must match size of a") | 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_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") @@ -64495,8 +64531,8 @@ Making all in rtutils make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/rtutils' Compiling rt_tddft_debug.F... -Compiling rt_tddft_header.F... Compiling rt_tddft_output.F... +Compiling rt_tddft_header.F... Compiling rt_tddft_calc.F... Compiling rt_tddft_movecs_gs.F... Compiling rt_tddft_movecs_import.F... @@ -64506,10 +64542,6 @@ Compiling rt_tddft_geom_mask.F... Compiling rt_tddft_estimate_rem.F... Compiling rt_tddft_vec_quad.F... -Compiling rt_tddft_excite.F... -Compiling rt_tddft_checkpoint.F... -Compiling rt_tddft_zora_scale.F... -Compiling rt_tddft_project.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -64560,13 +64592,115 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) +rt_tddft_calc.F:363:31: + + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 2 +...... + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +rt_tddft_movecs_import.F:330:72: + + 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:363:72: + + 363 | $ mo_nsets, mo_ns_mo) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:386:72: + + 386 | $ dbl_mb(iocc), dbl_mb(ievals)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:576:72: + + 576 | call rt_tddft_movecs_fname (params, rt_movecs_fname) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:642:72: + + 642 | $ dbl_mb(iocc), dbl_mb(ievals)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:661:72: + + 661 | $ dbl_mb(iocc), dbl_mb(ievals)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_excite.F... +Compiling rt_tddft_checkpoint.F... +Compiling rt_tddft_zora_scale.F... +Compiling rt_tddft_project.F... Compiling rt_tddft_zdens_tot_movecs.F... +rt_tddft_output.F:427:72: + + 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_output.F:428:72: + + 428 | call rt_tddft_print_val (params, tt, energies%core, "Ecore") + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_output.F:429:72: + + 429 | call rt_tddft_print_val (params, tt, energies%coul, "Ecoul") + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_output.F:430:72: + + 430 | call rt_tddft_print_val (params, tt, energies%xc(1), "Exc(1)") + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_output.F:431:72: + + 431 | call rt_tddft_print_val (params, tt, energies%xc(2), "Exc(2)") + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_output.F:432:72: + + 432 | call rt_tddft_print_val (params, tt, energies%tot, "Etot") + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_output.F:434:72: + + 434 | $ energies%tot - energies%gs, "Eadded") + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_output.F:467:72: + + 467 | call rt_tddft_print_msg (params, tt, "No applied E-field") + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_output.F:477:72: + + 477 | $ eval, trim(outstr)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_output.F:477:72: + + 477 | $ eval, trim(outstr)) + | 1 +Warning: Type mismatch in argument 'vec' at (1); passed TYPE(rt_vector_t) to TYPE(rt_vector_t) +rt_tddft_output.F:483:72: + + 483 | $ eval, trim(outstr)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_output.F:483:72: + + 483 | $ eval, trim(outstr)) + | 1 +Warning: Type mismatch in argument 'vec' at (1); passed TYPE(rt_vector_t) to TYPE(rt_vector_t) +rt_tddft_output.F:650:72: + + 650 | $ charge_tot, trim(outstr)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) Compiling rt_tddft_restart.F... -Compiling rt_tddft_mocap.F... -Compiling rt_tddft_spatialcap.F... -Compiling rt_tddft_calc_dip_contribs.F... -Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -64597,6 +64731,8 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_mocap.F... +Compiling rt_tddft_calc_dip_contribs.F... rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -64625,44 +64761,6 @@ 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). -rt_tddft_calc.F:363:31: - - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -rt_tddft_movecs_import.F:330:72: - - 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:363:72: - - 363 | $ mo_nsets, mo_ns_mo) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:386:72: - - 386 | $ dbl_mb(iocc), dbl_mb(ievals)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:576:72: - - 576 | call rt_tddft_movecs_fname (params, rt_movecs_fname) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:642:72: - - 642 | $ dbl_mb(iocc), dbl_mb(ievals)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:661:72: - - 661 | $ dbl_mb(iocc), dbl_mb(ievals)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -64683,6 +64781,9 @@ 370 | $ g_zaproj, g_movecs_gs, g_zaback) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_spatialcap.F... +Compiling rt_tddft_spatial_potential.F... +Compiling rt_tddft_complex_evals.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -64707,71 +64808,6 @@ 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -rt_tddft_output.F:427:72: - - 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_output.F:428:72: - - 428 | call rt_tddft_print_val (params, tt, energies%core, "Ecore") - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_output.F:429:72: - - 429 | call rt_tddft_print_val (params, tt, energies%coul, "Ecoul") - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_output.F:430:72: - - 430 | call rt_tddft_print_val (params, tt, energies%xc(1), "Exc(1)") - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_output.F:431:72: - - 431 | call rt_tddft_print_val (params, tt, energies%xc(2), "Exc(2)") - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_output.F:432:72: - - 432 | call rt_tddft_print_val (params, tt, energies%tot, "Etot") - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_output.F:434:72: - - 434 | $ energies%tot - energies%gs, "Eadded") - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_output.F:467:72: - - 467 | call rt_tddft_print_msg (params, tt, "No applied E-field") - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_output.F:477:72: - - 477 | $ eval, trim(outstr)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_output.F:477:72: - - 477 | $ eval, trim(outstr)) - | 1 -Warning: Type mismatch in argument 'vec' at (1); passed TYPE(rt_vector_t) to TYPE(rt_vector_t) -rt_tddft_output.F:483:72: - - 483 | $ eval, trim(outstr)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_output.F:483:72: - - 483 | $ eval, trim(outstr)) - | 1 -Warning: Type mismatch in argument 'vec' at (1); passed TYPE(rt_vector_t) to TYPE(rt_vector_t) -rt_tddft_output.F:650:72: - - 650 | $ charge_tot, trim(outstr)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_complex_evals.F:246:29: 242 | call ga_brdcst(100001, diff, msglen, 0) @@ -64830,6 +64866,14 @@ 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)) @@ -64862,14 +64906,6 @@ 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_input_mocap.F:120:61: - - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 -...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input.F:136:22: 65 | $ mt_int,1,nfields)) @@ -64928,14 +64964,6 @@ Compiling rt_tddft_init_common.F... Compiling rt_tddft_clean.F... Compiling task_rt_tddft.F... -rt_tddft_init_rtdb.F:38:22: - - 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// - | 2 -...... - 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_init_common.F:79:22: 66 | $ mt_dbl, 1, local_d_conv)) then @@ -64944,11 +64972,6 @@ 79 | $ mt_log, 1, dft_converged)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_init_check_params.F:41:72: - - 41 | call rt_tddft_init_check_fields (params) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_init_coulcdfit.F:217:72: 217 | params%iwhat_max = iwhat_max @@ -64979,6 +65002,19 @@ 44 | integer fd | ^ note: 'fd' was declared here +rt_tddft_init_check_params.F:41:72: + + 41 | call rt_tddft_init_check_fields (params) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_init_rtdb.F:38:22: + + 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// + | 2 +...... + 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/init' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o @@ -65097,8 +65133,8 @@ Compiling zfock_os_dftxc.F... Compiling rt_tddft_os_init.F... Compiling rt_tddft_os_confirm.F... -Compiling rt_tddft_os_tdfock.F... Compiling rt_tddft_os_prop.F... +Compiling rt_tddft_os_tdfock.F... Compiling rt_tddft_os_checkpoint.F... Compiling rt_tddft_os_print.F... Compiling rt_tddft_os_restart.F... @@ -65176,8 +65212,11 @@ Compiling calc_x2c_hfc_scalar.F... Compiling write_x2c_pc_dip.F... Compiling read_x2c_pc_dip.F... -Compiling x2c_utils.F... -Compiling x2c_scf.F... +calc_x2c_1e_scalar_ga.F:688:13: + + 688 | info = ga_cholesky('L', g_m, -1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -65218,16 +65257,13 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_1e_scalar_ga.F:688:13: - - 688 | info = ga_cholesky('L', g_m, -1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) +Compiling x2c_utils.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) +Compiling x2c_scf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/x2c' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/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 @@ -65252,14 +65288,10 @@ Compiling xform_3cints.F... Compiling occ_ranges.F... Compiling rimp2_xf.F... -Compiling open_3ci.F... Compiling close_3ci.F... +Compiling open_3ci.F... Compiling put_3cints.F... Compiling get_3cints.F... -Compiling rimp2.F... -Compiling dgecop.F... -Compiling lnblnk.f... -Compiling max_v_diag.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -65268,6 +65300,18 @@ 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... +Compiling rimp2_timers.F... +Compiling pr_corr_map.F... +Compiling prog_report.F... +Compiling xf3ci_mem12.F... +Compiling iamax.f... +Compiling rimp2_e_mem.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rimp2' rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -65276,14 +65320,6 @@ 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_parm.F... -Compiling rimp2_timers.F... -Compiling prog_report.F... -Compiling pr_corr_map.F... -Compiling xf3ci_mem12.F... -Compiling iamax.f... -Compiling rimp2_e_mem.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rimp2' rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -65321,29 +65357,17 @@ Compiling stpr_clnstp.F... Compiling stpr_cneed.f... Compiling stpr_cross.f... -Compiling stpr_fndmde.F... Compiling stpr_driver.F... -Compiling stpr_gmass.f... Compiling stpr_formup.F... +Compiling stpr_fndmde.F... +Compiling stpr_gmass.f... Compiling stpr_hesupd.F... Compiling stpr_hmass.f... -Compiling stpr_face.F... Compiling stpr_inihes.F... +Compiling stpr_face.F... Compiling stpr_locate.f... Compiling stpr_matout.f... Compiling stpr_mgeom.f... -Compiling stpr_mkstep.F... -Compiling stpr_mktri.f... -Compiling stpr_output.F... -Compiling stpr_place.F... -Compiling stpr_pmat.f... -Compiling stpr_prntpd.f... -Compiling stpr_projec.f... -Compiling stpr_putbck.f... -Compiling stpr_readsq.F... -Compiling stpr_save.F... -Compiling stpr_setmass.f... -Compiling stpr_stepcor.F... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -65360,6 +65384,18 @@ 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_mkstep.F... +Compiling stpr_mktri.f... +Compiling stpr_output.F... +Compiling stpr_place.F... +Compiling stpr_pmat.f... +Compiling stpr_prntpd.f... +Compiling stpr_projec.f... +Compiling stpr_putbck.f... +Compiling stpr_readsq.F... +Compiling stpr_save.F... +Compiling stpr_setmass.f... +Compiling stpr_stepcor.F... Compiling stpr_stepper.f... Compiling stpr_sumstc.F... Compiling stpr_tprntd.f... @@ -65369,8 +65405,8 @@ Compiling stpr_walk.F... Compiling stpr_datestp.f... Compiling distang.F... -Compiling stpr_gen_aux.F... Compiling stpr_gh_at.F... +Compiling stpr_gen_aux.F... Compiling stpr_filenames.F... Compiling stepper_inp.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/stepper' @@ -65424,19 +65460,6 @@ 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) socket_driver.F:150:42: 121 | call util_talker_read(sock,msg,12) @@ -65453,6 +65476,19 @@ 190 | 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-b.F:4127:50: 4125 | do 30 j = 2, n @@ -65546,6 +65582,7 @@ 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)). +Compiling driver_input.F... opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -65585,7 +65622,6 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling driver_input.F... driver_input.F:60:60: 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) @@ -65633,15 +65669,6 @@ Compiling mepgs_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -65689,6 +65716,15 @@ 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)). +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-7.2.3/build-mpich/src/optim/mepgs' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/liboptim.a mepgs_drv.o mepgs_input.o @@ -65856,33 +65892,9 @@ Compiling cphf.F... Compiling cphf_poliz.F... Compiling cphf_solve.F... -Compiling cphf_solve2.F... Compiling cphf_solve3.F... +Compiling cphf_solve2.F... Compiling cphf_solve4.F... -cphf_poliz.F:133:52: - - 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) - | 2 -...... - 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cphf_solve4.F:153:11: - - 151 | $ precond_tol)) precond_tol=1d-4 - | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:206:61: - - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve.F:156:11: 152 | $ lshift)) lshift=0.0d0 @@ -65915,6 +65927,30 @@ 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.)) + | 2 +...... + 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cphf_poliz.F:133:52: + + 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) + | 2 +...... + 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cphf_solve3.F:227:11: 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call @@ -65951,13 +65987,31 @@ Compiling ccden_2pdma.F... Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... +Compiling ccden_interm4.F... Compiling aoccsd2.F... Compiling ccsd_itm.F... -Compiling ccden_interm4.F... Compiling ccsd_itm_omp.F... Compiling ccsd_t2pm.F... Compiling ccsd_pampt2.F... +ccsd_driver.F:357:57: + + 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) + | 2 +...... + 357 | If ( .NOT. RTDB_Get(RTDB, 'scf:energy', MT_Dbl, 1, RefEner) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_driver.F:384:20: + + 132 | $ occ_frozen)) + | 2 +...... + 384 | $ MT_Dbl, 1, EMP2) ) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_pampt3.F... +Compiling ccsd_idx1.F... +Compiling ccsd_idx2.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -65966,6 +66020,7 @@ 319 | 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_idx34.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -65990,25 +66045,6 @@ 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)). -ccsd_driver.F:357:57: - - 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) - | 2 -...... - 357 | If ( .NOT. RTDB_Get(RTDB, 'scf:energy', MT_Dbl, 1, RefEner) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_driver.F:384:20: - - 132 | $ occ_frozen)) - | 2 -...... - 384 | $ MT_Dbl, 1, EMP2) ) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_idx1.F... -Compiling ccsd_idx2.F... -Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_nb.F... @@ -66154,6 +66190,8 @@ Compiling ccsd_aux.F... Compiling ccsd_get_param.F... Compiling ccsd_iterdrv2.F... +Compiling ccsd_mktask.F... +Compiling ccsd_mkt2.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -66162,15 +66200,8 @@ 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_mktask.F... -Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... Compiling ccsd_trpmo.F... -Compiling ccsd_rdtrpo.F... -Compiling cputime.F... -Compiling qstat.F... -Compiling rddcom.F... -Compiling ccsd_input.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -66187,6 +66218,19 @@ 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_rdtrpo.F... +Compiling qstat.F... +Compiling cputime.F... +qstat.F:182:34: + + 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') + | 2 +...... + 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling rddcom.F... +Compiling ccsd_input.F... Compiling ccsd_graddrv.F... ccsd_input.F:71:57: @@ -66252,14 +66296,6 @@ 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) -qstat.F:182:34: - - 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') - | 2 -...... - 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_zvecs.F... Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... @@ -66268,8 +66304,8 @@ Compiling ccsd_tzinta.F... Compiling ccsd_tzintb.F... Compiling ccsd_mem.F... -Compiling convert_single_double.F... Compiling ccsd_pstat.F... +Compiling convert_single_double.F... Compiling ccsd_aosig.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd' @@ -66283,14 +66319,14 @@ Making libraries in vib make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' Compiling vib_bcalc.F... +Compiling vib_bend.F... Compiling vib_bstr.F... Compiling vib_cebdab.F... -Compiling vib_bend.F... Compiling vib_chkhess.F... Compiling vib_clean.F... Compiling vib_cross.F... -Compiling vib_dtrngl.F... Compiling vib_dsquar.F... +Compiling vib_dtrngl.F... Compiling vib_eckart.F... Compiling vib_gtors.F... Compiling vib_hmass.F... @@ -66305,6 +66341,7 @@ Compiling vib_vib.F... Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... +Compiling vib_zmatin.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -66313,7 +66350,14 @@ 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... +vib_wrtfreq.F:199:50: + + 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) + | 2 +...... + 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling vib_intense.F... Compiling vib_istep.F... Compiling vib_thermo.F... @@ -66321,6 +66365,14 @@ Compiling vib_zone_input.F... Compiling vib_input.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' +vib_input.F:70:51: + + 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) + | 2 +...... + 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_thermo.F:105:72: 105 | S_elec = R_gas*log(dble(multiplicity)) @@ -66341,30 +66393,6 @@ 46 | double precision Temp | ^ note: 'temp' was declared here -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_wrtfreq.F:199:50: - - 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) - | 2 -...... - 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -vib_input.F:70:51: - - 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) - | 2 -...... - 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -66373,6 +66401,14 @@ 138 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vib_istep.F:252:33: + + 248 | & mt_dbl,1,step_size)) then + | 2 +...... + 252 | & mt_log,1,overwrite_files)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -66406,25 +66442,38 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' Making libraries in mcscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf' -Compiling mcscf.F... Compiling mcscf_b.F... +Compiling mcscf.F... Compiling mcscf_aux.F... Compiling mcscf_ci.F... -Compiling mcscf_fcore.F... Compiling mcscf_etr.F... +Compiling mcscf_fcore.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... -Compiling mcscf_ohv.F... Compiling mcscf_ohv1e.F... +Compiling mcscf_ohv.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... 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-7.2.3/build-mpich/src/mcscf/detci' +mcscf_b.F:222:52: + + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +...... + 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mcscf_b.F:97:51: + + 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) + | 1 +...... + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mcscf_ci.F:158:59: 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) @@ -66449,22 +66498,9 @@ 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)). -mcscf_b.F:222:52: - - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -...... - 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_b.F:97:51: - - 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) - | 1 -...... - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling mcscf_input.F... +Making all in detci +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' mcscf_input.F:75:59: 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) @@ -66473,14 +66509,6 @@ 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)). mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -66489,6 +66517,14 @@ 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)) @@ -66597,24 +66633,18 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' Compiling prepar.F... Compiling pre_admin.F... -Compiling pre_align.F... Compiling pre_ang.F... +Compiling pre_align.F... Compiling pre_atmscn.F... Compiling pre_atnam.F... Compiling pre_atnum.F... Compiling pre_atom_index.F... -Compiling pre_atype.F... Compiling pre_atrad.F... -Compiling pre_bnd.F... +Compiling pre_atype.F... Compiling pre_base.F... +Compiling pre_bnd.F... Compiling pre_bonds.F... Compiling pre_boxsiz.F... -Compiling pre_center.F... -Compiling pre_charge.F... -Compiling pre_check.F... -Compiling pre_collaps.F... -Compiling pre_crop.F... -Compiling pre_dih.F... pre_admin.F:178:72: 178 | return @@ -66625,6 +66655,13 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here +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)) @@ -66633,7 +66670,6 @@ 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... @@ -66642,9 +66678,6 @@ Compiling pre_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... -Compiling pre_frgsiz.F... -Compiling pre_frgrd.F... -Compiling pre_gensgm.F... pre_collaps.F:45:26: 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) @@ -66661,6 +66694,9 @@ 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... @@ -66669,16 +66705,13 @@ Compiling pre_links.F... Compiling pre_master.F... Compiling pre_merge.F... -Compiling pre_misfit.F... -Compiling pre_mkfrg.F... -Compiling pre_mklist.F... -Compiling pre_mkrst.F... -Compiling pre_mknoe.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_misfit.F... +Compiling pre_mkfrg.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -66729,6 +66762,8 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling pre_mklist.F... +Compiling pre_mknoe.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -66749,10 +66784,6 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here -Compiling pre_mkseq.F... -Compiling pre_mksgm.F... -Compiling pre_mktop.F... -Compiling pre_modify.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -66763,9 +66794,14 @@ 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... Compiling pre_multip.F... -Compiling pre_natyps.F... Compiling pre_namiup.F... +Compiling pre_natyps.F... Compiling pre_nonbon.F... Compiling pre_nucleic.F... Compiling pre_orient.F... @@ -66777,20 +66813,18 @@ Compiling pre_pdbsiz.F... Compiling pre_protein.F... Compiling pre_rdgeom.F... -Compiling pre_rstmod.F... Compiling pre_rdpdb.F... +Compiling pre_rstmod.F... Compiling pre_rdrst.F... Compiling pre_rdseq.F... Compiling pre_rdsgm.F... Compiling pre_removw.F... Compiling pre_rename.F... -Compiling pre_rot.F... -Compiling pre_rotate.F... Compiling pre_repeat.F... +Compiling pre_rot.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... -Compiling pre_rtdbsq.F... -Compiling pre_select.F... +Compiling pre_rotate.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -66831,39 +66865,41 @@ 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... Compiling pre_seqsiz.F... -Compiling pre_sgmfil.F... -Compiling pre_sgmndx.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) +Compiling pre_sgmfil.F... +Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... Compiling pre_sgmsiz.F... Compiling pre_short.F... Compiling pre_slvnum.F... Compiling pre_slvrd.F... -Compiling pre_solvat.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_term.F... -Compiling pre_torang.F... Compiling pre_transl.F... +Compiling pre_torang.F... Compiling pre_wrtnam.F... Compiling pre_wrtnoe.F... Compiling pre_wrtpdb.F... Compiling pre_wrtpmf.F... Compiling pre_wrtpov.F... -Compiling pre_wrtseq.F... Compiling pre_wrtrst.F... -Compiling pre_wrttop.F... +Compiling pre_wrtseq.F... Compiling pre_wrtsgm.F... -Compiling pre_impctr.F... +Compiling pre_wrttop.F... Compiling pre_wrtxyz.F... +Compiling pre_impctr.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libprepar.lock @@ -66892,7 +66928,14 @@ Compiling esp_malloc.F... Compiling esp_matinv.F... Compiling esp_out.F... -Compiling esp_plt.F... +esp_grid.F:70:31: + + 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 +...... + 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -66917,18 +66960,10 @@ 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... -esp_grid.F:70:31: - - 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 -...... - 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... -Compiling esp_jacobi.F... esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 @@ -66953,6 +66988,7 @@ 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling esp_jacobi.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/esp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libesp.lock @@ -66996,21 +67032,17 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling xc_d2expl.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling hess_anal.F... Compiling hess_init.F... -Compiling hess_energyinit.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling hess_check.F... +Compiling hess_energyinit.F... Compiling nucdd_cont.F... Compiling nucdd_calc.F... Compiling oned_calc.F... Compiling onedd_cont.F... -Compiling onedd_calc.F... Compiling get_wdens.F... -Compiling hess_dipder.F... -Compiling twodd_cont.F... -Compiling twodd_coul_ex.F... -Compiling shell_fock_build.F... +Compiling onedd_calc.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -67043,7 +67075,6 @@ 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 shell_fock_build_cam.F... hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -67060,11 +67091,15 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hess_dipder.F... +Compiling twodd_cont.F... +Compiling twodd_coul_ex.F... +Compiling shell_fock_build.F... +Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... Compiling hess_pxfy.F... Compiling hess_sxsy.F... Compiling sx_dra.F... -Compiling hess_wrt.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -67081,8 +67116,6 @@ 1329 | 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_restart.F... -Compiling hess_hssout.F... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -67091,11 +67124,7 @@ 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_print.F... -Compiling hess_tidy.F... -Compiling uhf_fock_setup.F... -Compiling uhf_fock_finish.F... -Compiling print_dens_bit.F... +Compiling hess_wrt.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -67104,8 +67133,13 @@ 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 shell_fock_build_ext.F... -Compiling hess_utils.F... +Compiling hess_restart.F... +Compiling hess_hssout.F... +Compiling hess_print.F... +Compiling hess_tidy.F... +Compiling uhf_fock_setup.F... +Compiling uhf_fock_finish.F... +Compiling print_dens_bit.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -67115,6 +67149,8 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling xc_cpks_coeff.F... +Compiling shell_fock_build_ext.F... +Compiling hess_utils.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... Compiling xc_nucder_gen.F... @@ -67129,9 +67165,9 @@ 53 | , g_dens, nactive, oactive, 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-7.2.3/build-mpich/src/hessian/analytic' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.a @@ -67164,14 +67200,19 @@ Compiling tqlrat.f... Compiling loadw.F... Compiling rdhint.F... +Compiling rdhcon.f... Compiling rdhwmt.f... Compiling rdconf.f... -Compiling rdhcon.f... Compiling upkcon.F... Compiling prtcon.f... -Compiling bserch.F... Compiling wrtcon.f... Compiling iodiff.F... +Compiling bserch.F... +Compiling readh.F... +Compiling selci_renorm.f... +Compiling selci_sread.f... +Compiling selci_swrite.f... +Compiling pkcon.F... tqlrat.f:145:72: 145 | h = g * p / r @@ -67182,6 +67223,7 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'b' was declared here +Compiling wthcon.f... tqlrat.f:108:16: 108 | if (e2(m) .le. c) go to 120 @@ -67192,24 +67234,15 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here -Compiling readh.F... -Compiling selci_renorm.f... -Compiling pkcon.F... -Compiling selci_swrite.f... -Compiling selci_sread.f... -Compiling wthcon.f... Compiling wtconf.f... Compiling vadd.f... -Compiling isum.f... Compiling idmin.f... +Compiling isum.f... Compiling rd1.F... Compiling fcidim.F... Compiling axb.f... Compiling axbt.f... Compiling gettim.f... -Compiling cputm.c... -Compiling minit.F... -Compiling mxmb.f... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -67253,7 +67286,6 @@ 101 | call selci_ulab16(buffer(lenbuf),info,4) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to INTEGER(2) -Compiling selci_check.f... rd1.F:101:72: 101 | call selci_ulab16(buffer(lenbuf),info,4) @@ -67269,16 +67301,36 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) +Compiling cputm.c... +Compiling minit.F... +Compiling mxmb.f... +Compiling selci_check.f... Compiling davids.F... Compiling sigma.F... Compiling conf.F... Compiling ci.F... Compiling initci.F... Compiling rdhead.F... -Compiling load.F... Compiling loada.F... -Compiling mkinta.F... -Compiling pconls.F... +Compiling load.F... +davids.F:185:26: + + 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) + | 2 +...... + 185 | call ga_brdcst(102, ndone, mitob(1), 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -67322,35 +67374,19 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +Compiling mkinta.F... +Compiling pconls.F... Compiling makeh.F... -davids.F:185:26: - - 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) - | 2 -...... - 185 | call ga_brdcst(102, ndone, mitob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) Compiling mkindb.f... -Compiling eijeji.F... Compiling eij.F... +Compiling eijeji.F... Compiling makehd.F... Compiling makef.F... Compiling loadg.F... -Compiling makehs.F... Compiling getij.F... -Compiling loadab.F... +Compiling makehs.F... Compiling eirerj.F... +Compiling loadab.F... Compiling couple.c... Compiling gtijkl.F... Compiling eijkj.F... @@ -67364,12 +67400,9 @@ Compiling oeq.f... Compiling selci_select.F... Compiling selci.F... +Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... -Compiling ptidy.F... -Compiling tester.F... -Compiling slect.F... -Compiling mkdele.F... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -67394,6 +67427,7 @@ 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)). +Compiling slect.F... selci.F:186:64: 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) @@ -67450,15 +67484,13 @@ 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... -Compiling orbanal.F... -Compiling selci_hpp.F... -Compiling mxma.f... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -67491,6 +67523,10 @@ 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 restin.F... +Compiling orbanal.F... +Compiling selci_hpp.F... +Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libselci.lock @@ -67510,13 +67546,11 @@ Compiling errmem.F... Compiling get_dens.F... Compiling dplot_input.F... -Compiling dplot_defgrid.F... Compiling get_charges.F... +Compiling dplot_defgrid.F... Compiling dplot_dump.F... Compiling dplot_dos.F... Compiling ao_rdm_read.F... -Compiling get_transden.F... -Compiling get_diffden.F... dplot_input.F:299:58: 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) @@ -67525,6 +67559,8 @@ 299 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling get_transden.F... +Compiling get_diffden.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -67533,6 +67569,14 @@ 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). ao_rdm_read.F:123:72: 123 | return @@ -67590,14 +67634,6 @@ 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) -dplot_dos.F:86:11: - - 84 | & 1,nstep)) nstep=1000 - | 2 - 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, - 86 | & 1,sigma)) sigma=0.025d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -67686,14 +67722,6 @@ 126 | if (.not. rtdb_put(rtdb, 'mp2:scs', mt_log, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -mp2_grad.F:44:54: - - 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_grad_doit.F:179:51: 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then @@ -67702,6 +67730,14 @@ 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_grad.F:44:54: + + 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -67726,14 +67762,14 @@ 647 | if(.not. rtdb_put(rtdb,'mp2:correlation energy',mt_dbl,1,e2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling mp2_back_transform.F... Compiling mp2_read_tiajb.F... -Compiling mp2_pijab_uhf.F... +Compiling mp2_back_transform.F... Compiling mp2_wijab_uhf.F... -Compiling mp2_lai_uhf.F... +Compiling mp2_pijab_uhf.F... Compiling mp2_lai_fock_uhf.F... -Compiling mp2_memory.F... +Compiling mp2_lai_uhf.F... Compiling mp2_make_tuhf.F... +Compiling mp2_memory.F... mp2_wijab_uhf.F:102:55: 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -67786,8 +67822,8 @@ Making libraries in qhop make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qhop' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qhop' -Compiling qhop_asite.F... Compiling qhop_setup.F... +Compiling qhop_asite.F... Compiling qhop_dsite.F... Compiling qhop_prob.F... Compiling qhop_init.F... @@ -67836,35 +67872,39 @@ Compiling hnd_efgmap.F... Compiling hnd_efgmap_z4.F... Compiling hnd_elfmap.F... -Compiling hnd_elpmap.F... Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... +Compiling hnd_elpmap.F... Compiling hnd_spind.F... Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... Compiling prop_input.F... -Compiling prop.F... -Compiling prp.F... -Compiling hnd_mulken.F... -Compiling wnbofile.F... -prop_input.F:886:43: +hnd_spind.F:214:59: - 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 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: + 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: - 419 | if (inp_f(iso)) then - | 1 + 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) + | 2 ...... - 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)). + 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)) @@ -67880,38 +67920,22 @@ 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) -prop.F:59:48: - - 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) - | 2 -...... - 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_efgmap.F:115:15: +prop_input.F:886:43: - 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) - | 2 + 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 ...... - 115 | & dbl_mb(k_efcc))) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_efgmap.F:255:49: - - 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_spind.F:214:59: + 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: - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 + 419 | if (inp_f(iso)) then + | 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) + 876 | if(.not.inp_f(f3(i))) exit + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -67920,6 +67944,7 @@ 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)). +Compiling prop.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -67938,8 +67963,20 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here +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 prp.F... +Compiling hnd_mulken.F... +Compiling wnbofile.F... Compiling wefgfile.F... Compiling whypfile.F... +Compiling wgshiftfile.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -67980,36 +68017,31 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling wgshiftfile.F... Compiling wshldfile.F... Compiling hnd_prp_get_dens.F... Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.F... -whypfile.F:302:72: +Compiling hnd_property.F... +Compiling giaofock.F... +wgshiftfile.F:316:72: - 302 | open (lfn, file=fname_hyp, status='unknown') + 316 | open (lfn, file=fname_gshift, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: +wgshiftfile.F:85:17: - 82 | integer lfn + 85 | integer lfn | ^ note: 'lfn' was declared here -Compiling hnd_property.F... Compiling hnd_giaox.F... -Compiling giaofock.F... -Compiling hnd_hyperfine_zora.F... -Compiling hnd_giaox_zora.F... -Compiling hnd_gshift_zora.F... -Compiling int_giao_1ega.F... -wgshiftfile.F:316:72: +whypfile.F:302:72: - 316 | open (lfn, file=fname_gshift, status='unknown') + 302 | open (lfn, file=fname_hyp, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:17: +whypfile.F:82:17: - 85 | integer lfn + 82 | integer lfn | ^ note: 'lfn' was declared here hnd_property.F:96:50: @@ -68028,7 +68060,18 @@ 188 | & .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 giao_aotomo.F... +Compiling hnd_hyperfine_zora.F... +wshldfile.F:296:72: + + 296 | open (lfn, file=fname_shield, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wshldfile.F:73:17: + + 73 | integer lfn + | ^ +note: 'lfn' was declared here +Compiling hnd_gshift_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -68045,7 +68088,21 @@ 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_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] +giaofock.F:776:31: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +Compiling hnd_spinspin.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -68066,9 +68123,16 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... Compiling hnd_psoten.F... +hnd_spinspin.F:318:54: + + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 +...... + 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling hnd_dsoten.F... giaofock.F:930:72: @@ -68080,29 +68144,7 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -wshldfile.F:296:72: - - 296 | open (lfn, file=fname_shield, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:17: - - 73 | integer lfn - | ^ -note: 'lfn' was declared here Compiling prop_atom.F... -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -hnd_spinspin.F:318:54: - - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 -...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -68127,19 +68169,7 @@ 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:776:31: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here -Compiling aoresponse_beta.F... -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... +Compiling aoresponse_driver.F... giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta @@ -68160,10 +68190,9 @@ 23 | integer npol,ntot | ^ note: 'ntot' was declared here -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... -Compiling aor_r1_beta.F... +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... +Compiling aoresponse.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -68180,22 +68209,7 @@ 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aoresponse_beta.F:568:58: - - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -fiao_f1_movecs.F:333:56: - - 290 | & mt_int, 1,index4cphf)) call - | 2 -...... - 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling aoresponse_beta.F... giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -68216,24 +68230,7 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here -Compiling aor_r1_beta_anl.F... -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -aoresponse_beta2.F:452:58: - - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling giao_b1_movecs.F... +Compiling aor_write_roadata.F... aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -68242,7 +68239,7 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling fiao_b1_movecs.F... +Compiling aoresponse_beta2.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -68267,81 +68264,102 @@ 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 get_vecB1.F... -giao_b1_movecs.F:355:26: +Compiling fiao_f1_movecs.F... +aoresponse.F:636:58: - 217 | & mt_int, 1,ndata)) call - | 2 + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) 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: + 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... +aoresponse_beta.F:568:58: - 159 | & mt_int, 1,ndata)) call - | 2 + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) 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)). -aor_r1_tensor.F:391:72: + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aor_r1_tensor_giao.F... +aoresponse_beta2.F:452:58: - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:52: + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +fiao_f1_movecs.F:333:56: - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^ -note: 'coeffim' was declared here -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... -Compiling CalcPerturbedTDPmat1_opt.F... -Compiling localization_driver.F... -Compiling ibo_localization.F... -aoresponse_giao_rhs.F:294:64: + 290 | & mt_int, 1,index4cphf)) call + | 2 +...... + 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... +Compiling giao_b1_movecs.F... +hnd_gshift_zora.F:2750:57: - 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 2744 | & mt_log,1,skip_csAOev)) + | 2 ...... - 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 + 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -aor_get_giaoints.F:269:61: +hnd_gshift_zora.F:4308:19: - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 3123 | & vectors, ! in: MOs + | 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 pm_localization.F... -Compiling hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... -Compiling aor_r1_beta_anl_tools.F... -localization_driver.F:496:53: + 4308 | & g_dens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:4337:18: - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 + 3157 | & vectors, ! in: MOs + | 2 ...... - 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), - | 1 + 4337 | & g_sdens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:2151:24: + + 2151 | call ga_print(vectors) + | 1 +...... + 5992 | call ga_print(g_munuEPRdia) + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localization_driver.F:542:53: +hnd_gshift_zora.F:353:60: - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 + 267 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 ...... - 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), - | 1 + 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_gshift_zora.F:1141:59: + + 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) + | 2 + 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) + 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling task_raman.F... -Compiling raman_input.F... -Compiling raman.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:128:52: + + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^ +note: 'coeffim' was declared here hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -68372,63 +68390,69 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^ note: 'conv2mhz' was declared here -raman_input.F:93:58: +Compiling fiao_b1_movecs.F... +giao_b1_movecs.F:355:26: - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 + 217 | & mt_int, 1,ndata)) call + | 2 ...... - 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) - | 1 + 355 | & mt_log, 1,.true.)) call + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_gshift_zora.F:2750:57: +Compiling get_vecB1.F... +Compiling get_vecF1.F... +Compiling aor_get_fiaoints.F... +Compiling aor_get_giaoints.F... +fiao_b1_movecs.F:217:26: - 2744 | & mt_log,1,skip_csAOev)) - | 2 + 159 | & mt_int, 1,ndata)) call + | 2 ...... - 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_gshift_zora.F:4308:19: + 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 aoresponse_giao_rhs.F... +Compiling get_alfaorbeta_reim.F... +Compiling CalcPerturbedTDPmat1.F... +Compiling CalcPerturbedTDPmat1_opt.F... +Compiling localization_driver.F... +aoresponse_giao_rhs.F:294:64: - 3123 | & vectors, ! in: MOs - | 2 + 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 ...... - 4308 | & g_dens))! in: dummy not used here - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:4337:18: + 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)). +aor_get_giaoints.F:269:61: - 3157 | & vectors, ! in: MOs - | 2 + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 ...... - 4337 | & g_sdens))! in: dummy not used here - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:2151:24: + 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 ibo_localization.F... +Compiling pm_localization.F... +localization_driver.F:496:53: - 2151 | call ga_print(vectors) - | 1 + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 ...... - 5992 | call ga_print(g_munuEPRdia) - | 2 + 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_gshift_zora.F:353:60: +localization_driver.F:542:53: - 267 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 ...... - 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_gshift_zora.F:1141:59: - - 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) - | 2 - 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) - 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) - | 1 + 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling waimfile.F... +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 @@ -68449,9 +68473,39 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here +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] +get_alfaorbeta_reim.F:206:25: + + 206 | & caseAO,ind1,ind2 + | ^ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:247:72: + + 247 | bhi(3) = ind2 + | ^ +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:30: + + 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... -Compiling prop_moldenfile.F... -Compiling prop_grid.F... ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -68482,43 +68536,8 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here -get_alfaorbeta_reim.F:241:72: - - 241 | ahi(3) = ind1 - | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:25: - - 206 | & caseAO,ind1,ind2 - | ^ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:247:72: - - 247 | bhi(3) = ind2 - | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:30: - - 206 | & caseAO,ind1,ind2 - | ^ -note: 'ind2' was declared here -Compiling prop_polfromsos.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)). -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_moldenfile.F... +Compiling prop_grid.F... giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -68527,46 +68546,15 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -task_raman.F:525:51: - - 487 | & rmmodes*4, rminfo(1,1))) - | 2 -...... - 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_raman.F:1268:14: - - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 - | 2 -...... - 1268 | $ gamwidth_in)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -prop_grid.F:38:55: - - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 -...... - 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -raman.F:576:61: - - 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) - | 2 -...... - 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -raman.F:1164:31: +Compiling prop_polfromsos.F... +hnd_eldmap_grid.F:111:35: - 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 + 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 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)). + 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)). hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -68587,6 +68575,30 @@ 5075 | & val_ov_1e,val_ov_eSji | ^ Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] +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)). +task_raman.F:525:51: + + 487 | & rmmodes*4, rminfo(1,1))) + | 2 +...... + 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_raman.F:1268:14: + + 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + | 2 +...... + 1268 | $ gamwidth_in)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -68607,6 +68619,30 @@ 4881 | & l_xyz,k_xyz ! dummy variables | ^ note: 'k_xyz' was declared here +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 + | 2 +...... + 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/property' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/property' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libproperty.lock @@ -68744,14 +68780,6 @@ 640 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cosmo_charges.F:102:55: - - 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 102 | 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:936:17: 930 | if (.not.rtdb_put(rtdb,'cosmo:n_raw',mt_int,1,nefc)) @@ -68784,6 +68812,14 @@ 1295 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cosmo_charges.F:102:55: + + 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 102 | 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_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -68887,10 +68923,10 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw' USE_OPENMP undefined USE_OPENMP undefined -Compiling nwpw_input.F... Compiling nwpw_default.F... -Making all in nwpwlib +Compiling nwpw_input.F... Compiling nwpw_vectors_input.F... +Making all in nwpwlib make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib' nwpw_default.F:165:54: @@ -69534,15 +69570,15 @@ Making all in D3dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/D3dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/D3dB' -Compiling D3dB-new.F... Compiling D3dBs-new.F... +Compiling D3dB-new.F... Compiling generate_map_indexes.F... Compiling hilbert.c... Compiling hcurve.c... Compiling olist.c... Compiling trans.F... -Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... +Compiling D3dB_pfft.F... Compiling D3dB-mpi.F... Compiling D3dBs-mpi.F... hilbert.c: In function 'hilbert2d': @@ -70387,8 +70423,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/C3dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/C3dB' Compiling C3dB-new.F... -Compiling C3dB_pfft.F... Compiling c_trans.F... +Compiling C3dB_pfft.F... Compiling C3dB-mpi.F... C3dB-new.F:841:61: @@ -70753,8 +70789,8 @@ Compiling zscal_omp.F... Compiling ffm_multiply_omp_group.F... Compiling zgemm_omp.F... -Compiling ffw_multiply_omp_group.F... Compiling sgemm_omp.F... +Compiling ffw_multiply_omp_group.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/TMatrix' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/TMatrix' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -71159,8 +71195,8 @@ Compiling lattice.f... Compiling mask_init.F... Compiling pack.F... -Compiling cloak.F... Compiling cram.F... +Compiling cloak.F... Compiling balance.F... Compiling c_balance.F... Compiling G_init.F... @@ -71359,16 +71395,16 @@ Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' -Compiling xyz.F... Compiling unfold.f... -Compiling katm_list.F... +Compiling xyz.F... Compiling ion.F... +Compiling katm_list.F... Compiling fcoord.f... Compiling seperate_molpsp.F... Compiling seperate_pointcharge.F... @@ -71518,8 +71554,6 @@ 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) | 1 Warning: Missing actual argument for argument '_formal_23' at (1) -Compiling shake_chain.F... -Compiling shake_chain2.F... ion.F:4867:27: 4714 | call ycopy(N,0.0d0,0,G1,1) @@ -71528,7 +71562,6 @@ 4867 | call ycopy(nat3*nat3,hess,1,hessp,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling shake_bonddiff.F... ion.F:117:56: 117 | value = btdb_put(rtdb,"nwpw:ke_count",mt_int,1,ke_count) @@ -71550,8 +71583,6 @@ 758 | if (.not. beom_tag_to_element(t,symbol,name,q)) | 1 Warning: Missing actual argument for argument '_formal_23' at (1) -Compiling shake_chain3.F... -Compiling shake_analysis.F... ion.F:3071:26: 3071 | call ycopy((3*nion),rion,1,dbl_mb(r1(1)),1) @@ -71560,8 +71591,13 @@ 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 pspw_molecule.c... +Compiling shake_chain.F... +Compiling shake_chain2.F... +Compiling shake_chain3.F... +Compiling shake_bonddiff.F... +Compiling shake_analysis.F... Compiling molecular.F... +Compiling pspw_molecule.c... Compiling pspw_bond.c... Compiling pspw_atom.c... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' @@ -71588,21 +71624,17 @@ Making all in pseudopotential make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential' Compiling psp_generator_input.F... -Compiling cpi_parse.c... +Compiling pspsolve.c... Compiling hgh_parse.c... +Compiling cpi_parse.c... Compiling teter_parse.c... -Compiling pspsolve.c... Compiling carter_parse.c... +Compiling qmmm_parse.c... Compiling name.c... Compiling get_word.c... -Compiling qmmm_parse.c... Compiling loggrid.c... Compiling pred_cor.c... Compiling spline.c... -Compiling grids.c... -Compiling atom.c... -Compiling schrodin.c... -Compiling pauli.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -71628,53 +71660,6 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -teter_parse.c: In function 'teter_parse_': -teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 101 | int argc; - | ^~~~ -teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 90 | double r0,xx; - | ^~ -cpi_parse.c: In function 'cpi_parse_': -Compiling dirac.c... -cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 99 | int argc,value; - | ^~~~ -In file included from pspsolve.c:19: -rpspsolve.c: In function 'rpspsolve_': -rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] - 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ -rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -grids.c: In function 'dealloc_Grid': -grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 142 | printf(" address: %lx\n", grid); - | ~~^ ~~~~ - | | | - | | double * - | long unsigned int -grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 147 | printf("%lx ", cur->grid); - | ~~^ ~~~~~~~~~ - | | | - | | double * - | long unsigned int -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -atom.c: In function 'solve_Scattering_State_Atom': -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ carter_parse.c: In function 'carter_parse_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; @@ -71694,6 +71679,7 @@ carter_parse.c:86:14: warning: unused variable 'r0' [-Wunused-variable] 86 | double r0,xx; | ^~ +Compiling grids.c... carter_parse.c:85:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] 85 | int lmax,locp,lmaxp; | ^~~~~ @@ -71736,10 +71722,13 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ +teter_parse.c: In function 'teter_parse_': +teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 101 | int argc; + | ^~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ qmmm_parse.c: In function 'qmmm_parse_': qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 93 | int argc; @@ -71747,13 +71736,50 @@ qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ +cpi_parse.c: In function 'cpi_parse_': +cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 99 | int argc,value; + | ^~~~ get_word.c: In function 'get_line': +grids.c: In function 'dealloc_Grid': 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:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 142 | printf(" address: %lx\n", grid); + | ~~^ ~~~~ + | | | + | | double * + | long unsigned int +grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 147 | printf("%lx ", cur->grid); + | ~~^ ~~~~~~~~~ + | | | + | | double * + | long unsigned int +In file included from pspsolve.c:19: +rpspsolve.c: In function 'rpspsolve_': +rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] + 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); + | ^~~~~~~~ +rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +Compiling atom.c... +Compiling schrodin.c... +Compiling pauli.c... +Compiling dirac.c... +Compiling zora.c... +Compiling dft.c... pauli.c: In function 'R_Pauli_Fixed_E': pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, @@ -71767,35 +71793,57 @@ 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ dirac.c: In function 'R_Dirac_FixedLogDeriv': +zora.c: In function 'R_ZORA': dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, | ^~~~~ dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] 459 | sum, a, scale, m1scale, | ^ +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] 457 | L2, L0, | ^~ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -Compiling zora.c... -zora.c: In function 'R_ZORA': -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ zora.c: In function 'R_ZORA_Fixed_E': 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... -Compiling dirac_exchange.c... -Compiling perdew_wang.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; | ^~ +atom.c: In function 'solve_Atom': +atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] + 314 | int it, converged, sz; + | ^~ +atom.c: In function 'solve_Scattering_State_Atom': +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int st; + | ^~ +atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ +Compiling dirac_exchange.c... +dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | 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:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | 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 perdew_wang.c... Compiling perdew_zunger.c... perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] @@ -71816,18 +71864,6 @@ | ^~~~~~~~~ Compiling vosko.c... Compiling pbe_exchange.c... -dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | 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:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | 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; - | ^~ vosko.c: In function 'R_Vosko': vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; @@ -71838,13 +71874,11 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ +Compiling pbe_correlation.c... pbe_exchange.c: In function 'R_PBE96_Exchange': pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ -Compiling pbe_correlation.c... -Compiling revpbe_exchange.c... -Compiling revpbe_correlation.c... pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 50 | double sevensixth; @@ -71852,12 +71886,9 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_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... Compiling becke_exchange.c... -Compiling lyp_correlation.c... revpbe_correlation.c: In function 'R_revPBE_Correlation': revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 52 | double sevensixth; @@ -71865,10 +71896,12 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -Compiling hamann.c... -Compiling troullier.c... +revpbe_exchange.c: In function 'R_revPBE_Exchange': +revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ +Compiling lyp_correlation.c... becke_exchange.c: In function 'R_Becke_Exchange': -lyp_correlation.c: In function 'R_LYP_Correlation': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; | ^~~~ @@ -71893,33 +71926,22 @@ becke_exchange.c:37:12: warning: unused variable 'z5' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ -lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] - 37 | double norm; - | ^~~~ becke_exchange.c:36:21: warning: unused variable 'ddamp' [-Wunused-variable] 36 | double lap,damp,ddamp; | ^~~~~ -lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] - 27 | double smallnumber; - | ^~~~~~~~~~~ becke_exchange.c:36:16: warning: unused variable 'damp' [-Wunused-variable] 36 | double lap,damp,ddamp; | ^~~~ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -Compiling xpansion.c... -troullier.c: In function 'solve_Troullier': -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 'solve_Vanderbilt': -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ +lyp_correlation.c: In function 'R_LYP_Correlation': +lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] + 37 | double norm; + | ^~~~ +lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] + 27 | double smallnumber; + | ^~~~~~~~~~~ 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); @@ -71927,10 +71949,38 @@ schrodin.c:46:16: note: 'de' was declared here 46 | double E, de, | ^~ +Compiling hamann.c... pspsolve.c: In function 'pspsolve_': pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; | ^~~~~~~~~~ +Compiling troullier.c... +troullier.c: In function 'solve_Troullier': +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... +vanderbilt.c: In function 'solve_Vanderbilt': +vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 209 | double al,amesh,Zion; + | ^~~~~ +Compiling xpansion2.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; + | ^~~~ +Compiling psp1d.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; @@ -71947,21 +71997,14 @@ 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... Compiling generate_rho_semicore.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; - | ^~~~ +hamann.c: In function 'solve_Hamann': +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 debug.c... Compiling rhamann.c... Compiling rtroullier.c... @@ -71970,6 +72013,10 @@ rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ +rtroullier.c: In function 'solve_RelTroullier': +rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 173 | double al, amesh, rmax, Zion; + | ^~~~~ rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -71987,26 +72034,8 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ -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; - | ^~~~~ -hamann.c: In function 'solve_Hamann': -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, - | ^~~~~~~~~ Making all in paw_atom make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -rhamann.c: In function 'solve_RelHamann': -rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 423 | R_Correlation_DFT (f, Vc, &ec, &pc); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -rhamann.c:193:17: note: 'w1l_prime' was declared here - 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; - | ^~~~~~~~~ xpansion.c: In function 'get_c0_c10': xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -72021,6 +72050,13 @@ xpansion.c:376:12: note: 'ddelta' was declared here 376 | double ddelta; | ^~~~~~ +rhamann.c: In function 'solve_RelHamann': +rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 423 | R_Correlation_DFT (f, Vc, &ec, &pc); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +rhamann.c:193:17: note: 'w1l_prime' was declared here + 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; + | ^~~~~~~~~ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' Compiling paw_atom_driver.c... Compiling paw_atom.c... @@ -72029,39 +72065,16 @@ Compiling paw_schrodin.c... Compiling paw_pauli.c... Compiling paw_orbitals.c... -Compiling paw_potential.c... Compiling paw_kinetic_energy.c... +Compiling paw_potential.c... Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... Compiling paw_hartree.c... Compiling paw_core.c... -Compiling paw_comp_charge.c... -Compiling paw_ion.c... -Compiling paw_matrix_elements.c... -paw_atom.c: In function 'paw_init_paw_atom': -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | 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_init_paw_basis': -paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 116 | double *rgrid; - | ^~~~~ -paw_basis.c: In function 'paw_generate_projectors_vanderbilt': -paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] - 645 | double max_phi; - | ^~~~~~~ -paw_basis.c: In function 'paw_generate_projectors_blochl': -paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] - 854 | double **test_matrix; - | ^~~~~~~~~~~ -paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] - 843 | double max_phi; - | ^~~~~~~ -paw_basis.c: In function 'paw_scattering_test': +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); @@ -72111,6 +72124,7 @@ paw_atom_driver.c:94:21: warning: unused variable 'pspcode' [-Wunused-variable] 94 | int pspdat,pspcode,pspxc; | ^~~~~~~ +Compiling paw_comp_charge.c... paw_atom_driver.c:94:14: warning: unused variable 'pspdat' [-Wunused-variable] 94 | int pspdat,pspcode,pspxc; | ^~~~~~ @@ -72123,9 +72137,6 @@ paw_atom_driver.c:92:14: warning: unused variable 'r0' [-Wunused-variable] 92 | double r0,xx; | ^~ -paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 1453 | int Ngrid; - | ^~~~~ paw_atom_driver.c:91:24: warning: unused variable 'lmaxp' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~~ @@ -72219,15 +72230,16 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ +Compiling paw_ion.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_pred_cor.c... +paw_atom.c: In function 'paw_init_paw_atom': +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ +Compiling paw_matrix_elements.c... paw_potential.c: In function 'paw_print_paw_potential_to_file': paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] 649 | fclose(fp); @@ -72235,6 +72247,30 @@ paw_potential.c:647:9: note: call to 'fclose' here 647 | fclose(fp); | ^~~~~~~~~~ +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: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ +paw_basis.c: In function 'paw_generate_projectors_vanderbilt': +paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] + 645 | double max_phi; + | ^~~~~~~ +paw_basis.c: In function 'paw_generate_projectors_blochl': +paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] + 854 | double **test_matrix; + | ^~~~~~~~~~~ +paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] + 843 | double max_phi; + | ^~~~~~~ +paw_basis.c: In function 'paw_scattering_test': +paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 1453 | int Ngrid; + | ^~~~~ +Compiling paw_pred_cor.c... Compiling paw_loggrid.c... Compiling paw_bisect.c... Compiling paw_error_function.c... @@ -72242,15 +72278,6 @@ Compiling paw_my_constants.c... Compiling paw_utilities.c... Compiling paw_output.c... -Compiling paw_sdir.c... -Compiling paw_my_memory.c... -paw_output.c: In function 'paw_generate_basis_file': -paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] - 39 | double** psi_ps0; - | ^~~~~~~ -paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] - 26 | double tmp; - | ^~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -72279,6 +72306,15 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling paw_sdir.c... +paw_output.c: In function 'paw_generate_basis_file': +paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] + 39 | double** psi_ps0; + | ^~~~~~~ +paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] + 26 | double tmp; + | ^~~ +Compiling paw_my_memory.c... paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -72326,23 +72362,14 @@ Compiling nwpw_spline.F... Compiling nwpw_interp.F... Compiling kerker_G.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling cpmd_properties.F... Compiling nwpw_rdf.F... Compiling pair_dist.F... Compiling pair_dist2.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling pair_distab.F... Compiling auto_corr.F... Compiling generate_unfolded_xyz.F... -Compiling matrix.f... -pair_distab.F:61:43: - - 60 | call Parallel_Brdcst_values(MASTER,1,volume) - | 2 - 61 | call Parallel_Brdcst_values(MASTER,9,unita) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling simp.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -72351,6 +72378,15 @@ 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 matrix.f... +Compiling simp.F... Compiling is_sORd.F... Compiling psi_filefind.F... Compiling v_psi_filefind.F... @@ -72365,11 +72401,6 @@ Compiling psi_data.F... Compiling butter.F... Compiling print_elapsed_time.F... -Compiling log_integrate.F... -Compiling nwpw_parse.F... -Compiling nwpw_matrix_invert.F... -Compiling analysis_expansion_coef.F... -Compiling nwpw_double_factorial.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -72378,7 +72409,11 @@ 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_kbpp_ray.F... +Compiling log_integrate.F... +Compiling nwpw_parse.F... +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)) @@ -72387,14 +72422,11 @@ 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... -Compiling nwpw_cosmo.F... -Compiling task_paulsmatrix.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; @@ -72403,6 +72435,22 @@ nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 250 | int sock = 0, valread; | ^~~~~~~ +nwpw_emachine.c: In function 'nwpw_gencode': +nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~~ +nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine': +nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] + 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_fmachine': +nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] + 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine_parse_': nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -72411,6 +72459,9 @@ 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] + 971 | int i; + | ^ nwpw_expression.F:82:58: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -72427,27 +72478,12 @@ 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 btdb.F... +Compiling beom.F... +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... Compiling nwpw_born.F... -nwpw_emachine.c: In function 'nwpw_gencode': -nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ Compiling nwpw_cdft.F... -nwpw_emachine.c: In function 'nwpw_emachine': -nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] - 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_fmachine': -nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] - 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] - 971 | int i; - | ^ Compiling nwpw_fftpack3d.F... nwpw_fftpack3d.F:246:21: @@ -74103,12 +74139,12 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/FMM' Making all in md_xs make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs' Making all in FEFF6L +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -Compiling feff6Lib.F... Compiling md_xs_input.F... Compiling md_xs.F... +Compiling feff6Lib.F... md_xs_input.F:125:50: 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) @@ -74149,16 +74185,6 @@ 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)). -md_xs.F:271:13: - - 271 | if (mc_algorithm.eq.0) then - | ^ -Warning: 'mc_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -md_xs.F:39:66: - - 39 | integer seed,mc_napply,mc_ngroups,mc_group_size,mc_algorithm - | ^ -note: 'mc_algorithm' was declared here feff6Lib.F:163:19: 163 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, @@ -74194,6 +74220,16 @@ 4014 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, | 1 Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +md_xs.F:271:13: + + 271 | if (mc_algorithm.eq.0) then + | ^ +Warning: 'mc_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +md_xs.F:39:66: + + 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-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -74250,8 +74286,8 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling nwpwxc_eval.F... -Compiling nwpwxc_x_att.F... Compiling nwpwxc_x_b88.F... +Compiling nwpwxc_x_att.F... Compiling nwpwxc_x_bnl.F... Compiling nwpwxc_x_camb88.F... Compiling nwpwxc_x_camlsd.F... @@ -74261,8 +74297,8 @@ Compiling nwpwxc_x_gill.F... Compiling nwpwxc_x_hse08.F... Compiling nwpwxc_x_ft97.F... -Compiling nwpwxc_x_m06.F... Compiling nwpwxc_x_m05.F... +Compiling nwpwxc_x_m06.F... Compiling nwpwxc_x_m11.F... Compiling nwpwxc_x_opt.F... Compiling nwpwxc_x_pbe.F... @@ -74290,8 +74326,6 @@ Compiling nwpwxc_c_tpss03.F... Compiling nwpwxc_c_vs98.F... Compiling nwpwxc_c_lsda.F... -Compiling nwpwxc_c_vwn1.F... -Compiling nwpwxc_c_vwn1_rpa.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -74302,6 +74336,8 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here +Compiling nwpwxc_c_vwn1.F... +Compiling nwpwxc_c_vwn1_rpa.F... Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... @@ -74313,7 +74349,6 @@ Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_b97.F... -Compiling nwpwxc_xc_kt1.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -74321,6 +74356,7 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ +Compiling nwpwxc_xc_kt1.F... Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:3035:31: @@ -74407,12 +74443,6 @@ 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) -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxc_x_ssbD_1.F... nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -74425,14 +74455,20 @@ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ +Compiling nwpwxc_x_ssbD_1.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_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... -./build_dftd3a.sh Compiling nwpwxc_c_scan.F... +./build_dftd3a.sh using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... @@ -74617,8 +74653,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/psi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/psi' Compiling dipole.F... -Compiling dipole_efield.F... Compiling orthocheck.f... +Compiling dipole_efield.F... Compiling psi.F... Compiling psi_spin2.F... Compiling geodesic.F... @@ -74627,64 +74663,23 @@ Compiling psi_dmatrix.F... Compiling psi_read.F... Compiling psi_write.F... -Compiling rho_write.F... -Compiling rho_read.F... -Compiling v_psi_read.F... -Compiling v_psi_write.F... -Compiling psi_new.F... -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:82:25: - - 81 | call iread(5,version,1) - | 2 - 82 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:104:56: +psi_dmatrix.F:338:20: - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 ...... - 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:89:22: - - 88 | call iread(5,version,1) - | 2 - 89 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:92:22: + 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: - 88 | call iread(5,version,1) - | 2 + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 ...... - 92 | call iread(5,ne,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) (scalar and rank-1) -v_psi_read.F:100:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 99 | msglen = 3 - 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:107:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rho_write.F... Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -74701,106 +74696,11 @@ 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) -psi_new.F:138:42: - - 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) - | 2 -...... - 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -psi_write.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) -v_psi_write.F:101:26: - - 100 | call iwrite(6,version,1) - | 2 - 101 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: +rho_write.F:90:26: - 100 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 -...... - 104 | call iwrite(6,ne,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_read.F:93:25: @@ -74930,11 +74830,146 @@ 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... +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) +rho_read.F:82:25: + + 81 | call iread(5,version,1) + | 2 + 82 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:104:56: + + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_psi_read.F... +Compiling v_psi_write.F... +Compiling psi_new.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) + | 2 +...... + 92 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:100:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 99 | msglen = 3 + 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:107:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_write.F:101:26: + + 100 | call iwrite(6,version,1) + | 2 + 101 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_write.F:104:26: + + 100 | call iwrite(6,version,1) + | 2 +...... + 104 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_new.F:138:42: + + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 +...... + 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling v_psi_new.F... Compiling psi_history.F... Compiling psi_write_filename.F... Compiling psi_read_filename.F... -Compiling polarizability.F... psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -74958,7 +74993,6 @@ 243 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling berry_phase_pol.F... psi_write_filename.F:246:26: 91 | call iwrite(6,version,1) @@ -74967,6 +75001,9 @@ 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling polarizability.F... +Compiling berry_phase_pol.F... +Compiling rho_symmetrizer.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -75030,7 +75067,6 @@ 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:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -75566,12 +75602,12 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/coulomb' Making all in exchange-correlation make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' Making all in vdw-DF +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... Compiling v_exc.F... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_dirac.F... Compiling v_mexc.F... Compiling v_bwexc.F... @@ -75581,10 +75617,6 @@ Compiling pbesol.f... Compiling revpbe.f... Compiling blyp.f... -Compiling b3lyp.F... -Compiling bnl2007_x.F... -Compiling hsepbe.F... -Compiling beef_gga.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -75601,7 +75633,6 @@ 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 pw92c.f... v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -75672,7 +75703,6 @@ 41 | integer grad(2) | ^ note: 'grad' declared here -Compiling vs98.f... v_bwexc.F:332:72: 332 | fdn(1) = xfdn(1) @@ -75723,11 +75753,8 @@ 41 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -Compiling tpss03.f... -Compiling scan.f... -Compiling pw91c.f... -Compiling r2scan.f... -Compiling pbe96x.f... +Compiling b3lyp.F... +Compiling bnl2007_x.F... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -75768,10 +75795,18 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +Compiling hsepbe.F... +Compiling beef_gga.f... +Compiling pw92c.f... +Compiling vs98.f... +Compiling tpss03.f... +Compiling scan.f... +Compiling r2scan.f... +Compiling pw91c.f... +Compiling pbe96x.f... Compiling pbe96c.f... Compiling m06.f... Compiling m06-l.f... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... @@ -75793,6 +75828,7 @@ 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-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' make[8]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -76042,8 +76078,8 @@ Compiling psp.F... Compiling psp_olddebug.F... Compiling psp_cmp_dE_Qlm.F... -Compiling paw.F... Compiling psp_stress.F... +Compiling paw.F... Compiling semicore.F... Compiling semicore_force.F... Compiling psp_U.F... @@ -76182,6 +76218,36 @@ 817 | real*8 density_total,density(2),edftu1,pdftu1 | ^ note: 'density' declared here +psp_U.F:394:72: + + 394 | > dbl_mb(asum(1)+3*(n-1))) + | ^ +Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:18: + + 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:200:18: + + 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:200:18: + + 200 | integer G(3),npack1,nion,nu + | ^ +note: 'g[2]' was declared here paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -76373,36 +76439,6 @@ 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:200:18: - - 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:200:18: - - 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:200:18: - - 200 | integer G(3),npack1,nion,nu - | ^ -note: 'g[2]' was declared here psp.F:4339:22: 4337 | call iread(5,psp_type,1) @@ -76774,11 +76810,6 @@ 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here -paw.F:3420:23: - - 3420 | real*8 wij,taunt - | ^ -Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:2033:72: 2033 | > dbl_mb(xtmp(1)),fion(1,ii)) @@ -76809,6 +76840,11 @@ 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here +paw.F:3420:23: + + 3420 | real*8 wij,taunt + | ^ +Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:3537:72: 3537 | > dbl_mb(sum(1))) @@ -76856,77 +76892,61 @@ Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... -pspw_diis.F:78:26: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 78 | call ycopy(max_list,d,1,c,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_diis.F:79:35: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 79 | call ycopy(max_list*max_list,B,1,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_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: +pspw_lmbfgs3.F:80:40: 26 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... - 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:97:25: +pspw_lmbfgs3.F:93:25: - 91 | > dbl_mb(ss(1)), + 86 | > dbl_mb(ss(1)), | 2 ...... - 97 | > s, + 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:102:35: +pspw_lmbfgs.F:91:36: - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) + | 2 ...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 + 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:102:51: +pspw_lmbfgs.F:93:40: - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 30 | call pspw_Grsm_list_store(2*m-1,g) + | 2 ...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 + 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:111:25: + + 99 | > dbl_mb(ss(1)), + | 2 +...... + 111 | > s, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs3.F:80:40: +pspw_lmbfgs.F:116:39: - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 ...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 + 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_lmbfgs3.F:93:25: +pspw_lmbfgs.F:116:55: - 86 | > dbl_mb(ss(1)), - | 2 + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 ...... - 93 | > s, - | 1 + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_rmmdiis.F:144:41: @@ -76952,45 +76972,61 @@ 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_lmbfgs.F:91:36: +pspw_lmbfgs2.F:83:32: - 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) - | 2 + 59 | call yscal(ngras,(-1.0d0),g,1) + | 2 ...... - 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 + 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_lmbfgs.F:93:40: +pspw_diis.F:78:26: - 30 | call pspw_Grsm_list_store(2*m-1,g) + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 78 | call ycopy(max_list,d,1,c,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_diis.F:79:35: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 79 | call ycopy(max_list*max_list,B,1,A,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +pspw_lmbfgs2.F:85:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... - 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + 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_lmbfgs.F:111:25: +pspw_lmbfgs2.F:97:25: - 99 | > dbl_mb(ss(1)), + 91 | > dbl_mb(ss(1)), | 2 ...... - 111 | > s, + 97 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:116:39: +pspw_lmbfgs2.F:102:35: - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 82 | call yaxpy(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 + 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_lmbfgs.F:116:55: +pspw_lmbfgs2.F:102:51: - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 82 | call yaxpy(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 + 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)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' @@ -77098,61 +77134,82 @@ Compiling HGH_local.F... Compiling HGH_nonlocal.F... Compiling Tesseral.F... -Compiling kbppv3-stress.F... -Compiling kbppv3.F... Compiling setup_kbpp.f... -Compiling integrate_kbppv3.f... Compiling kbpp_ray.F... -Compiling integrate_kbppv3_new.f... -Compiling integrate_stress.F... -Compiling integrate_kbppv3_ray.f... -kbppv3-stress.F:100:27: +Compiling kbppv3-stress.F... +Compiling kbppv3.F... +psp_formatter_input.F:238:36: - 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: + 192 | > mt_int,1,kbpp_number)) + | 2 +...... + 238 | > mt_dbl,1,rlocal)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghppv1.F:121:27: - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) | 2 ...... - 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + 121 | call BRDCST(9+MSGDBL,rloc,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: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghppv1.F:359:23: - 321 | call iwrite(2,version,1) + 357 | call iwrite(2,psp_type,1) | 2 - 322 | 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) -psp_stress_formatter.F:79:33: +hghppv1.F:362:23: - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + 360 | call dwrite(2,unita,9) + | 2 + 361 | call cwrite(2,atom,2) + 362 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:363:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 363 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:380:41: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 380 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:382:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 382 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_formatter.F:78:33: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... - 79 | > mt_dbl,1,rlocal) + 78 | > 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: +psp_formatter.F:98:58: - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + 47 | 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) + 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_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:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77257,6 +77314,22 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_stress_formatter.F:79:33: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 79 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +psp_stress_formatter.F:108:58: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:110:48: 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77265,6 +77338,14 @@ 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-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.F:371:23: 369 | call iwrite(2,psp_type,1) @@ -77305,80 +77386,31 @@ 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)) - | 2 -...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:121:27: +kbppv3-stress.F:104:27: - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 ...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghppv1.F:359:23: - - 357 | call iwrite(2,psp_type,1) - | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) - | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:362:23: - - 360 | call dwrite(2,unita,9) - | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:363:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 363 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:380:41: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: +kbppv3-stress.F:322:23: - 360 | call dwrite(2,unita,9) + 321 | call iwrite(2,version,1) | 2 -...... - 382 | call dwrite(2,rcore,1) + 322 | call iwrite(2,ngrid,3) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3.f... +Compiling integrate_kbppv3_new.f... +Compiling integrate_kbppv3_ray.f... +Compiling integrate_stress.F... Compiling integrate_stress_new.F... Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... -Compiling integrate_pawppv1.F... Compiling integrate_kbpp_orb.F... -Compiling integrate_paw_ray.F... -Compiling kbppv3d.F... -Compiling kbppv3d_stress.F... -Compiling integrate_kbppv3d.f... +Compiling integrate_pawppv1.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77410,7 +77442,8 @@ 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_d_stress.F... +Compiling integrate_paw_ray.F... +Compiling kbppv3d.F... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -77451,6 +77484,10 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3d_stress.F... +Compiling integrate_kbppv3d.f... +Compiling integrate_d_stress.F... +Compiling integrate_kbppv3d_new.f... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -77474,12 +77511,91 @@ 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_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.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 kbppv3e_stress.F... Compiling integrate_kbppv3e.f... Compiling integrate_kbppv3e_new.f... +kbppv3e_stress.F:112:48: + + 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e_stress.F:113:49: + + 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e_stress.F:342:23: + + 341 | call iwrite(2,version,1) + | 2 + 342 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e_ray.f... kbppv3d.F:297:72: 297 | > ierr) @@ -77540,87 +77656,7 @@ 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_ray.f... Compiling integrate_e_stress.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_e_stress_new.F... Compiling integrate_e_stress_ray.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/kbpp' @@ -77642,53 +77678,41 @@ Compiling wvfnc_reformat.F... Compiling wvfnc_ionize.F... Compiling wvfnc_adjust.F... -Compiling wvfnc_convert_restricted.F... Compiling v_wvfnc_init_input.F... +Compiling wvfnc_convert_restricted.F... Compiling v_wvfnc_init.F... Compiling v_wvfnc_new.F... -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)) - | 2 -...... - 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:90:20: +v_wvfnc_new.F:60:20: - 89 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 - 90 | 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_init.F:93:20: +v_wvfnc_new.F:63:20: - 89 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 ...... - 93 | call iwrite(6,ne,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_init.F:103:22: +v_wvfnc_new.F:73:22: - 91 | call dwrite(6,unita,9) + 61 | call dwrite(6,unita,9) | 2 ...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + 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:60:19: 59 | call iread(5,version,1) @@ -77711,22 +77735,6 @@ 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_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_convert_restricted.F:81:20: 77 | call iwrite(6,version,1) @@ -77759,14 +77767,6 @@ 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_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_convert_restricted.F:118:19: 59 | call iread(5,version,1) @@ -77775,6 +77775,98 @@ 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_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_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_ionize.F:84:19: 83 | call iread(5,version,1) @@ -77805,6 +77897,30 @@ 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_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_ionize.F:128:23: 85 | call dread(5,unita,9) @@ -77813,14 +77929,6 @@ 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)). -v_wvfnc_init_input.F:154:35: - - 144 | > mt_int,1,nup)) - | 2 -...... - 154 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_ionize.F:134:26: 103 | call dwrite(6,unita,9) @@ -77829,29 +77937,61 @@ 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: +v_wvfnc_init.F:46:59: - 59 | call iwrite(6,version,1) + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_new.F:169:20: + + 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) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 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)) @@ -77860,27 +78000,27 @@ 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: +v_wvfnc_init.F:90:20: - 114 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 - 115 | call iwrite(6,ngrid,3) + 90 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: +v_wvfnc_init.F:93:20: - 114 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 ...... - 118 | call iwrite(6,ne,2) + 93 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: +v_wvfnc_init.F:103:22: - 116 | call dwrite(6,unita,9) + 91 | call dwrite(6,unita,9) | 2 ...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + 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_adjust.F:163:19: @@ -77993,145 +78133,58 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_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_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_new.F:169:20: +wvfnc_init.F:115:20: - 168 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 - 169 | call iwrite(6,ngrid,3) + 115 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:172:20: +wvfnc_init.F:118:20: - 168 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 ...... - 172 | 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_new.F:199:26: +wvfnc_init.F:141:22: - 170 | call dwrite(6,unita,9) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_new.F:297:30: +Compiling pspw_wannier_input.F... +Compiling pspw_wannier.F... +Compiling silvestrelli_overlap.F... +Compiling silvestrelli_minimize.F... +Compiling pspw_wannier_old.F... +Compiling silvestrelli_overlap_old.F... +Compiling silvestrelli_minimize_old.F... +Compiling pspw_wannier2.F... +pspw_wannier_input.F:104:60: - 170 | call dwrite(6,unita,9) - | 2 + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 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: + 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling pspw_translate.F... +Compiling expand_cell.F... +Compiling wvfnc_expand_cell.F... +silvestrelli_overlap_old.F:53:72: - 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: + 53 | psic = rgrid(1) + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap_old.F:38:22: - 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) + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + | ^ +note: 'rgrid' declared here silvestrelli_overlap.F:60:72: 60 | psis = rgrid(1) + n2ft3d @@ -78142,13 +78195,8 @@ 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -Compiling pspw_wannier_old.F... -Compiling silvestrelli_minimize_old.F... -Compiling silvestrelli_overlap_old.F... -Compiling pspw_wannier2.F... -Compiling pspw_translate.F... -Compiling expand_cell.F... -Compiling wvfnc_expand_cell.F... +Compiling band_reformat_c_wvfnc.F... +Compiling makenodefunctions.F... silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -78159,8 +78207,6 @@ 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -Compiling band_reformat_c_wvfnc.F... -Compiling makenodefunctions.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -78207,14 +78253,6 @@ 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)). pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -78231,16 +78269,14 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -silvestrelli_overlap_old.F:53:72: - - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: +expand_cell.F:51:44: - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^ -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)). makenodefunctions.F:113:72: 113 | call psi_derivative_f(itype,gx,gy,gz,psir) @@ -78394,16 +78430,12 @@ Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... -Compiling psi_lmbda3.f... -Compiling psi_lmbda_omp.F... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] -Compiling dipole_motion.F... -Compiling pspw_et.F... -Compiling fei_output.F... +Compiling psi_lmbda3.f... psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -78428,6 +78460,8 @@ 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_lmbda_omp.F... +Compiling fei_output.F... inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78468,15 +78502,25 @@ 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)). -pspw_et.F:1594:41: +Compiling dipole_motion.F... +Compiling pspw_et.F... +Compiling runsocket.F... +cpsdv5.F:995:19: - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 ...... - 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) - | 1 + 995 | > dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsdv5.F:996:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 996 | > dcpl_mb(psi2(1)),1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling runsocket.F... Compiling inner_loop.F... runsocket.F:100:42: @@ -78510,21 +78554,13 @@ 538 | 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)). -cpsdv5.F:995:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 995 | > dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsdv5.F:996:19: +pspw_et.F:1594:41: - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 + 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) + | 2 ...... - 996 | > dcpl_mb(psi2(1)),1) - | 1 + 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-7.2.3/build-mpich/src/nwpw/pspw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cpsd' @@ -78537,8 +78573,8 @@ Making all in cgsd make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cgsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cgsd' -Compiling pspw_noit_energy.F... Compiling cgsd_input.F... +Compiling pspw_noit_energy.F... Compiling pspw_energy.F... Compiling pspw_gradient.F... Compiling pspw_bq_gradient.F... @@ -78549,10 +78585,6 @@ Compiling cgmdv5.F... Compiling mmmdv1.F... Compiling cgsd_noit_energy.F... -Compiling cgsd_energy.F... -Compiling cgsd_excited.F... -Compiling cgsd_oep_eigenvalues.F... -Compiling cgminimize.F... pspw_energy.F:65:51: 49 | > runme)) @@ -78601,36 +78633,36 @@ 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: +cgsdv5.F:709:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 716 | > 3,dipole) + 709 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: +cgsdv5.F:712:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 712 | > 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:724:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 724 | > 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:727:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmdv5.F:1079:25: @@ -78665,62 +78697,40 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:709:25: +cgoptimize1.F:716:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 709 | > 3,dipole) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:712:25: +cgoptimize1.F:719:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 712 | > 3,cdipole) + 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:724:25: +cgoptimize1.F:729:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 724 | > 9,stress) + 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:727:25: +cgoptimize1.F:732:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 727 | > 6,lstress) + 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsd_energy.F:281:36: - - 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) - | 2 - 280 | call ecce_print1('iterative total energy difference', - 281 | > mt_dbl, deltae, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cgsd_energy.F:1209:19: - - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 -...... - 1209 | call ycopy(9,tstress,1,xcstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsd_energy.F:1547:19: - - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 -...... - 1547 | call ycopy(9,tstress,1,xcstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling cgsd_energy.F... +Compiling cgsd_excited.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -78729,6 +78739,7 @@ 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) +Compiling cgsd_oep_eigenvalues.F... cgmontecarlov1.F:1056:25: 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -78761,20 +78772,73 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgminimize.F... Compiling cgminimize2.F... +cgsd_energy.F:281:36: + + 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) + | 2 + 280 | call ecce_print1('iterative total energy difference', + 281 | > mt_dbl, deltae, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cgsd_energy.F:1209:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1209 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgsd_energy.F:1547:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1547 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling cgminimizeABC.F... -Compiling bfgsminimize.F... +cgoptimize1.F:429:13: + + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:27: + + 75 | integer opt_algorithm + | ^ +note: 'opt_algorithm' was declared here Compiling bfgsminimize2.F... +Compiling bfgsminimize.F... +cgsdv5.F:648:13: + + 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:20: + + 61 | real*8 EV,EVQ,pi,rs + | ^ +note: 'evq' was declared here Compiling bfgsminimize3.F... Compiling bfgsminimizeABC.F... Compiling bybminimize0.F... Compiling bybminimize.F... +cgmontecarlov1.F:832:72: + + 832 | > dbl_mb(ion_rion_ptr())) + | ^ +Warning: 'frac1[0]' may be used uninitialized [-Wmaybe-uninitialized] +cgmontecarlov1.F:81:35: + + 81 | integer vcount,geom1,frac1(2),nion1 + | ^ +note: 'frac1[0]' was declared here Compiling bybminimize2.F... Compiling sdminimize.F... -Compiling md_energy.F... Compiling nominimize.F... -Compiling kp_structure.F... -Compiling pspw_director.F... +Compiling md_energy.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -78785,6 +78849,8 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here +Compiling kp_structure.F... +Compiling pspw_director.F... pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -78805,16 +78871,6 @@ 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:75:27: - - 75 | integer opt_algorithm - | ^ -note: 'opt_algorithm' was declared here kp_structure.F:28:33: 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV @@ -78831,26 +78887,6 @@ 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:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here -cgmontecarlov1.F:832:72: - - 832 | > dbl_mb(ion_rion_ptr())) - | ^ -Warning: 'frac1[0]' may be used uninitialized [-Wmaybe-uninitialized] -cgmontecarlov1.F:81:35: - - 81 | integer vcount,geom1,frac1(2),nion1 - | ^ -note: 'frac1[0]' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cgsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cgsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -78864,11 +78900,11 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... -Compiling analysis.F... Compiling orb_pop.F... +Compiling analysis.F... Compiling orb_pop_kawai.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Compiling orb_pop_aorb.F... Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... @@ -78894,7 +78930,6 @@ Compiling util_diag_jacobi.F... Compiling util_sorteps.F... Compiling pspw_atom_Efield_grad.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' pspw_APC.F:1313:47: 1313 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) @@ -78951,6 +78986,7 @@ 267 | integer G(3) | ^ note: 'g[2]' was declared here +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -78973,8 +79009,8 @@ Compiling cell_optimize.F... Compiling update_unitcell.F... Compiling pspw_stress_numerical.F... -Compiling pspw_force_numerical.F... Compiling force_fd.F... +Compiling pspw_force_numerical.F... Compiling stress_fd.F... cell_optimize_input.F:250:32: @@ -79016,6 +79052,16 @@ 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +update_unitcell.F:15:19: + + 15 | integer r1(2),nion,nionplus3 + | ^ +note: 'r1' declared here stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -79072,16 +79118,6 @@ 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:15:19: - - 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)) @@ -79115,11 +79151,11 @@ Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... Compiling pspw_springs.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -79473,7 +79509,6 @@ 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))) @@ -79482,6 +79517,38 @@ 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +lcao_generate_vlmatrix.F:98:30: + + 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) + | 2 +...... + 98 | call Pack_c_unpack(1,dbl_mb(vpsi)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +lcao_generate_vlmatrix.F:99:33: + + 76 | call D3dB_cr_pfft3b(1,0,dcpl_mb(vl(1))) + | 2 +...... + 99 | call D3dB_cr_pfft3b(1,1,dbl_mb(vpsi)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +lcao_generate_vlmatrix.F:112:28: + + 97 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +lcao_generate_vlmatrix.F:112:41: + + 97 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -79498,6 +79565,16 @@ 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)). +lcao_generate_vlmatrix.F:40:72: + + 40 | vpsi = vlr_l(1) + | ^ +Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] +lcao_generate_vlmatrix.F:20:28: + + 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) @@ -79529,48 +79606,7 @@ 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:98:30: - - 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) - | 2 -...... - 98 | call Pack_c_unpack(1,dbl_mb(vpsi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vlmatrix.F:99:33: - - 76 | call D3dB_cr_pfft3b(1,0,dcpl_mb(vl(1))) - | 2 -...... - 99 | call D3dB_cr_pfft3b(1,1,dbl_mb(vpsi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vlmatrix.F:112:28: - - 97 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vlmatrix.F:112:41: - - 97 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -lcao_generate_vlmatrix.F:40:72: - - 40 | vpsi = vlr_l(1) - | ^ -Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] -lcao_generate_vlmatrix.F:20:28: - - 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi - | ^ -note: 'vlr_l' declared here +Compiling lcaov1.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lcao' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lcao' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -79611,21 +79647,21 @@ Making all in paw_utils make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_utils' Compiling integrate.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_utils' +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_utils.F... Compiling io_utils.F... -Compiling double_factorial.f... Compiling chkerr.F... +Compiling double_factorial.f... Compiling bessel_transform.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] 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] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] double_factorial.f:15:72: 15 | end @@ -79880,8 +79916,8 @@ Making all in paw_ovlp make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ovlp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ovlp' -Compiling paw_overlap_matrix.F... Compiling paw_ovlp.F... +Compiling paw_overlap_matrix.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ovlp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ovlp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpaw.lock @@ -79905,8 +79941,8 @@ Making all in paw_special_functions make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_special_functions' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_special_functions' -Compiling paw_double_factorial.F... Compiling paw_spher_func.F... +Compiling paw_double_factorial.F... Compiling paw_gamma_function.F... Compiling paw_hypergeom1F1.F... paw_hypergeom1F1.F:12:48: @@ -80120,9 +80156,9 @@ Making all in paw_xc make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_xc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_xc' -Compiling paw_vosko.F... Compiling paw_xc.F... Compiling paw_dirac_x.F... +Compiling paw_vosko.F... Compiling paw_gga.F... paw_xc.F:1315:72: @@ -80334,10 +80370,9 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_psi' Compiling paw_psi.F... Compiling paw_psi2.F... +Compiling paw_psi_H.F... Compiling paw_psi_new.F... Compiling paw_electron.F... -Compiling paw_geodesic.F... -Compiling paw_psi_H.F... paw_psi.F:167:22: 167 | call ycopy(8*nn,0.0d0,0,tmp,1) @@ -80370,6 +80405,7 @@ 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, @@ -80576,115 +80612,139 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/cpsd' Compiling paw_sd.F... -Compiling paw_cpmd.F... Compiling paw_inner_loop.F... +Compiling paw_cpmd.F... Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... Compiling paw_output.F... -paw_inner_loop_md.F:331:32: +paw_inner_loop.F:327:32: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 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:331:40: +paw_inner_loop.F:327:40: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 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:356:44: +paw_inner_loop.F:345:44: - 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) + 303 | 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))) + 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:403:28: +paw_inner_loop.F:392:28: - 386 | > dn_cmp_smooth, + 375 | > dn_cmp_smooth, | 2 ...... - 403 | > dcpl_mb(vh(1)), + 392 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:420:32: +paw_inner_loop.F:409:32: - 308 | call Pack_c_unpack(1,psi_r(1,n)) + 304 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... - 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) + 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:421:32: +paw_inner_loop.F:410:32: - 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) + 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... - 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) + 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:422:35: +paw_inner_loop.F:411:35: - 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) + 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... - 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) + 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:327:32: +paw_inner_loop.F:603:41: - 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) + 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 ...... - 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,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.F:327:40: +paw_inner_loop_md.F:331:40: - 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) + 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) | 2 ...... - 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,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.F:345:44: +paw_inner_loop_md.F:356:44: - 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) + 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... - 345 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) + 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:392:28: +paw_inner_loop_md.F:403:28: - 375 | > dn_cmp_smooth, + 386 | > dn_cmp_smooth, | 2 ...... - 392 | > dcpl_mb(vh(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_inner_loop.F:409:32: +paw_inner_loop_md.F:420:32: - 304 | call Pack_c_unpack(1,psi_r(1,n)) + 308 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... - 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) + 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.F:410:32: +paw_inner_loop_md.F:421:32: - 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) + 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... - 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) + 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)), @@ -80693,30 +80753,14 @@ 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:411:35: +paw_sd.F:903:40: - 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) - | 2 + 331 | call ycopy(20,0.0d0,0,E,1) + | 2 ...... - 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(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_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_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) @@ -80733,14 +80777,6 @@ 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_sd.F:903:40: - - 331 | call ycopy(20,0.0d0,0,E,1) - | 2 -...... - 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:200:46: 200 | integer icount,it_in,it_out,icount_shift @@ -80759,15 +80795,15 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/cgsd' Compiling paw_energy.F... Compiling paw_noit_energy.F... -Compiling paw_stress.F... Compiling paw_gradient.F... +Compiling paw_stress.F... Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... -Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... +Compiling paw_cgminimize.F... Compiling paw_nominimize.F... -Compiling paw_cgsd_noit_energy.F... Compiling paw_sdminimize.F... +Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:500:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) @@ -80908,8 +80944,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw' Making all in band make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band' -Compiling band_input.F... Making all in minimizer +Compiling band_input.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' band_input.F:282:54: @@ -80920,12 +80956,12 @@ 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Compiling task_band.F... +Compiling band_noit_energy.F... Compiling band_energy.F... Compiling band_gradient.F... -Compiling band_noit_energy.F... Compiling band_stress.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -80950,15 +80986,11 @@ 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_cgminimize2.F... Compiling c_bfgsminimize.F... Compiling c_bfgsminimizeABC.F... Compiling c_bybminimize0.F... -Compiling c_bybminimize.F... -Compiling c_bybminimize2.F... -Compiling c_sdminimize.F... -Compiling c_nominimize.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -80967,22 +80999,6 @@ 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) -c_bybminimize2.F:318:20: - - 283 | > dbl_mb(rho_in(1)),1, - | 2 -...... - 318 | > dcpl_mb(rho_out(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_bybminimize2.F:319:20: - - 284 | > dbl_mb(rho_junk(1)),1) - | 2 -...... - 319 | > dcpl_mb(rho_junk(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -81007,6 +81023,8 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_bybminimize.F... +Compiling c_bybminimize2.F... band_minimizer.F:652:72: 652 | > 3*nion,dbl_mb(fion(1))) @@ -81017,6 +81035,24 @@ 61 | integer i,k,ia,nion,vers,nbrillioun,nb,ms | ^ note: 'nion' was declared here +Compiling c_sdminimize.F... +Compiling c_nominimize.F... +c_bybminimize2.F:318:20: + + 283 | > dbl_mb(rho_in(1)),1, + | 2 +...... + 318 | > dcpl_mb(rho_out(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_bybminimize2.F:319:20: + + 284 | > dbl_mb(rho_junk(1)),1) + | 2 +...... + 319 | > dcpl_mb(rho_junk(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libband.lock @@ -81029,10 +81065,18 @@ Making all in structure make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/structure' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/structure' -Compiling band_kp_structure.F... +Compiling band_structure.F... Compiling band_interpolate_structure.F... +Compiling band_kp_structure.F... Compiling band_fft_structure.F... -Compiling band_structure.F... +band_structure.F:693:38: + + 567 | > isize,dbl_mb(eigs_dos(1)))) then + | 2 +...... + 693 | > mt_int,1,norbs_dos)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). band_kp_structure.F:23:33: 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV @@ -81049,14 +81093,6 @@ 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:693:38: - - 567 | > isize,dbl_mb(eigs_dos(1)))) then - | 2 -...... - 693 | > mt_int,1,norbs_dos)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). band_interpolate_structure.F:22:33: 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV @@ -81101,9 +81137,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/cpsd' Compiling band_sd.F... +Compiling band_inner_loop.F... Compiling band_cpmd.F... Compiling band_inner_loop_md.F... -Compiling band_inner_loop.F... band_inner_loop.F:389:72: 389 | > dte) @@ -81335,14 +81371,9 @@ Compiling setup_kbpp_band.f... Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... -Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_orb.F... +Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_ray.F... -Compiling integrate_kbpp_band_local_new.F... -Compiling integrate_kbpp_band_nonlocal_new.F... -Compiling cpsp_stress_formatter_auto.F... -Compiling kbpp_band_stress.F... -Compiling integrate_kbpp_band_stress_local.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81351,7 +81382,6 @@ 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_band_stress_nonlocal.F... kbpp_band_orb.F:240:23: 239 | call iwrite(2,version,1) @@ -81414,6 +81444,11 @@ 388 | 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_band_local_new.F... +Compiling integrate_kbpp_band_nonlocal_new.F... +Compiling cpsp_stress_formatter_auto.F... +Compiling kbpp_band_stress.F... +Compiling integrate_kbpp_band_stress_local.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -81437,6 +81472,7 @@ 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbpp_band_stress_nonlocal.F... Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... Compiling integrate_kbpp_band_stress_nonlocal_new.F... @@ -81448,6 +81484,7 @@ Compiling rkbpp_band.F... Compiling kbpp_e_band.F... Compiling integrate_kbpp_e_band_nonlocal.F... +Compiling integrate_kbpp_e_band_nonlocal_new.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -81496,11 +81533,7 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling 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... -Compiling kbpp_e_band_stress.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81549,7 +81582,6 @@ 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_stress_local.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -81613,7 +81645,31 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling integrate_kbpp_e_band_local_new.F... +Compiling integrate_kbpp_e_band_ray.F... +rkbpp_band.F:854:72: + + 854 | return + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here +Compiling kbpp_e_band_stress.F... +Compiling integrate_kbpp_e_band_stress_local.F... Compiling integrate_kbpp_e_band_stress_local_new.F... +rkbpp_band.F:761:72: + + 761 | f(k)=a*vv*rho(k) + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81638,28 +81694,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbpp_e_band_stress_ray.F... -rkbpp_band.F:854:72: - - 854 | return - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here Compiling integrate_kbpp_e_band_stress_nonlocal.F... Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... -rkbpp_band.F:761:72: - - 761 | f(k)=a*vv*rho(k) - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/kbpp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/kbpp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libband.lock @@ -81676,29 +81712,6 @@ 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) @@ -81902,6 +81915,29 @@ 422 | call iread(2,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:56:20: + + 55 | call iwrite(6,version,1) + | 2 + 56 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:64:20: + + 55 | call iwrite(6,version,1) + | 2 +...... + 64 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:74:24: + + 57 | call dwrite(6,unita,9) + | 2 +...... + 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_reformat_c_wvfnc.F:53:19: 52 | call iread(5,version,1) @@ -82026,11 +82062,26 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/lib/cpsp' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/lib/cpsp' Compiling cpsp.F... -Compiling cpsp_relativistic.F... Compiling cpsp_projector.F... +Compiling cpsp_relativistic.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) @@ -82071,21 +82122,6 @@ 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) cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -82238,6 +82274,11 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsp_stress.F:249:56: + + 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))) @@ -82268,11 +82309,6 @@ 383 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[2]' was declared here -cpsp_stress.F:249:56: - - 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))) @@ -82652,22 +82688,23 @@ Compiling c_geodesic2.F... Compiling cpsi_lmbda.F... Compiling cpsi_lmbda2.F... -Compiling cpsi_KS.F... Compiling BGrsm.F... +Compiling cpsi_KS.F... Compiling cpsi_spin2.F... Compiling c_check.F... Compiling cpsi_read.F... Compiling cpsi_write.F... Compiling crho_read.F... -Compiling crho_write.F... -Compiling cpsi_new.F... -Compiling v_cpsi_new.F... -Compiling v_cpsi_read.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +cpsi_lmbda2.F:85:72: + + 85 | > failed) + | 1 +Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) crho_read.F:87:25: 86 | call iread(5,version,1) @@ -82675,11 +82712,6 @@ 87 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_lmbda2.F:85:72: - - 85 | > failed) - | 1 -Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) crho_read.F:110:56: 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) @@ -82688,53 +82720,101 @@ 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) -crho_write.F:90:26: +BGrsm.F:113:34: - 89 | call iwrite(6,version,1) + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 138 | call ycopy(nsize,A,1,C,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsi_write.F:108:26: + + 107 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,nfft,3) + 108 | 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_write.F... -v_cpsi_read.F:90:22: +cpsi_write.F:117:26: - 89 | call iread(5,version,1) - | 2 - 90 | call iread(5,nfft,3) - | 1 + 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) -v_cpsi_read.F:93:22: +cpsi_write.F:310:26: - 89 | call iread(5,version,1) - | 2 + 107 | call iwrite(6,version,1) + | 2 ...... - 93 | call iread(5,ne,2) - | 1 + 310 | 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_read.F:103:49: +cpsi_write.F:319:26: - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 102 | msglen = 3 - 103 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 + 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) -v_cpsi_read.F:109:49: +cpsi_write.F:449:23: - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 + 107 | call iwrite(6,version,1) + | 2 ...... - 109 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 + 449 | 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_read.F:203:50: +cpsi_write.F:458:23: - 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) - | 2 + 107 | call iwrite(6,version,1) + | 2 ...... - 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). + 458 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:462:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 462 | call iwrite(37,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:465:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 465 | call iwrite(37,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:589:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 589 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:598:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 598 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -82838,118 +82918,10 @@ 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 c_rho_symmetrizer.F... -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 138 | call ycopy(nsize,A,1,C,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling cpsi_printeigall.F... -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:117:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 117 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:310:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 310 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:319:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 319 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:449:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 449 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:458:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 458 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:462:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 462 | call iwrite(37,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:465:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 465 | call iwrite(37,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:589:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 589 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:598:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 598 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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 crho_write.F... +Compiling cpsi_new.F... +Compiling v_cpsi_new.F... +Compiling v_cpsi_read.F... c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -83091,6 +83063,68 @@ 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 v_cpsi_write.F... +v_cpsi_read.F:90:22: + + 89 | call iread(5,version,1) + | 2 + 90 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:93:22: + + 89 | call iread(5,version,1) + | 2 +...... + 93 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:103:49: + + 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 102 | msglen = 3 + 103 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:109:49: + + 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 109 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:203:50: + + 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) + | 2 +...... + 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +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) +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) @@ -83120,6 +83154,8 @@ 4325 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling c_rho_symmetrizer.F... +Compiling cpsi_printeigall.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/lib/psi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/lib/psi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libband.lock @@ -83259,8 +83295,8 @@ Making all in Grsm_list make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/lib/Grsm_list' -Compiling band_lmbfgs.F... Compiling band_Grsm_list.F... +Compiling band_lmbfgs.F... band_lmbfgs.F:86:32: 30 | call yscal(ngras,(-1.0d0),g,1) @@ -83312,8 +83348,8 @@ Making all in borbs make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/lib/borbs' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/lib/borbs' -Compiling borbs.F... Compiling borb_projector.F... +Compiling borbs.F... borbs.F:447:22: 446 | call iread(5,version,1) @@ -83489,9 +83525,8 @@ 52 | integer A_shift,sum_shift,psi_shift,eig_shift | ^ note: 'sum_shift' was declared here -Compiling band_atom_Efield.F... Compiling band_APC.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis' +Compiling band_atom_Efield.F... band_APC.F:55:52: 51 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) @@ -83502,6 +83537,7 @@ 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-7.2.3/build-mpich/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libband.a @@ -83527,13 +83563,13 @@ Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... Compiling task_ofpw.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' Compiling ofpw_minimizer.F... -Compiling ofpw_cgminimize.F... Compiling ofpw_cgsd_energy.F... +Compiling ofpw_cgminimize.F... ofpw_minimizer.F:503:25: 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) @@ -83558,16 +83594,6 @@ 517 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ofpw_minimizer.F:508:72: - - 508 | > 3*nion,dbl_mb(fion(1))) - | ^ -Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] -ofpw_minimizer.F:63:25: - - 63 | integer i,k,ia,nion,minimizer,mapping,mapping1d - | ^ -note: 'nion' was declared here ofpw_cgsd_energy.F:156:34: 156 | if ((deltae.lt.tole).and. @@ -83578,6 +83604,16 @@ 29 | real*8 tole,tolc,deltae,deltac,deltae_old | ^ note: 'deltac' declared here +ofpw_minimizer.F:508:72: + + 508 | > 3*nion,dbl_mb(fion(1))) + | ^ +Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] +ofpw_minimizer.F:63:25: + + 63 | integer i,k,ia,nion,minimizer,mapping,mapping1d + | ^ +note: 'nion' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libofpw.lock @@ -83647,16 +83683,9 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' Compiling chi_read.F... -Compiling chi_write.F... Compiling chi_new.F... +Compiling chi_write.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_write.F:86:23: 85 | call iwrite(6,version,1) @@ -83664,6 +83693,21 @@ 86 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_write.F:89:23: + + 85 | call iwrite(6,version,1) + | 2 +...... + 89 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:73:22: + + 72 | call iread(5,version,1) + | 2 + 73 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_read.F:76:22: 72 | call iread(5,version,1) @@ -83688,14 +83732,6 @@ 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:89:23: - - 85 | call iwrite(6,version,1) - | 2 -...... - 89 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) @@ -83861,21 +83897,32 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' Compiling dcfftb.F... -Compiling scfftb.F... Compiling dcfftf.F... Compiling scfftf.F... +Compiling scfftb.F... Compiling dcffti.F... Compiling scffti.F... +Compiling dcftb1.F... Compiling scftb1.F... Compiling dcftf1.F... -Compiling dcftb1.F... Compiling dcfti1.F... -Compiling scfti1.F... Compiling scftf1.F... +Compiling scfti1.F... +dcfti1.F:19:72: + + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:22: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^ +note: 'ntry' was declared here Compiling dpssb.F... Compiling spssb.F... Compiling dpssb2.F... Compiling spssb2.F... +Compiling dpssb3.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -83892,21 +83939,55 @@ 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 dpssb3.F... -Compiling spssb3.F... -Compiling dpssb4.F... -dcfti1.F:19:72: +scfti1.F:14:72: - 19 | if (j.gt.4) ntry = ntry + 2 + 14 | 103 ntry = ntry+2 | ^ Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:22: +scfti1.F:12:10: - 18 | if (j.le.4) ntry = ntryh(j) - | ^ + 12 | 102 ntry = ntryh(j) + | ^ note: 'ntry' was declared here +Compiling spssb3.F... +Compiling dpssb4.F... Compiling spssb4.F... Compiling dpssb5.F... +dpssb3.F:46:41: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb3.F:47:43: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb3.F:48:41: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb3.F:49:43: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssb5.F... +Compiling dpssf.F... +Compiling spssf.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -83955,49 +84036,6 @@ 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 spssb5.F... -dpssb3.F:46:41: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:47:43: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:48:41: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:49:43: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -scfti1.F:12:10: - - 12 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -84062,13 +84100,7 @@ 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 spssf2.F... Compiling dpssf2.F... -Compiling dpssf3.F... -Compiling spssf3.F... -Compiling dpssf4.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -84085,6 +84117,8 @@ 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... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -84117,8 +84151,13 @@ 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf3.F... +Compiling dpssf4.F... Compiling spssf4.F... Compiling dpssf5.F... +Compiling spssf5.F... +Compiling drfftb.F... +Compiling srfftb.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -84231,12 +84270,9 @@ 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 drfftf.F... Compiling srffti.F... Compiling drftb1.F... Compiling srftb1.F... @@ -84249,7 +84285,6 @@ Compiling dradb3.F... Compiling sradb3.F... Compiling dradb4.F... -Compiling sradb4.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -84258,7 +84293,14 @@ 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb5.F... +dradb2.F:34:46: + + 28 | do i = 1, (ido - 1)/2 + | 2 +...... + 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -84291,6 +84333,18 @@ 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 sradb4.F... +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:10: + + 14 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +Compiling dradb5.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -84299,14 +84353,6 @@ 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb2.F:34:46: - - 28 | do i = 1, (ido - 1)/2 - | 2 -...... - 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb4.F:55:46: 37 | do i = 1, ((ido - 1)/2) @@ -84348,7 +84394,6 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradb5.F... -Compiling dradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -84413,17 +84458,8 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradbg.F... Compiling sradbg.F... -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:10: - - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here Compiling dradf2.F... Compiling sradf2.F... Compiling dradf3.F... @@ -84443,6 +84479,8 @@ 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 dradf4.F... +Compiling sradf4.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -84474,9 +84512,6 @@ 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf4.F... -Compiling dradf4.F... -Compiling dradf5.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -84524,8 +84559,10 @@ 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradf5.F... Compiling sradf5.F... Compiling dradfg.F... +Compiling sradfg.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -84589,7 +84626,6 @@ 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 sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpfft.lock @@ -84607,8 +84643,8 @@ Compiling fillup.F... Compiling mapfil.F... Compiling mapchk.F... -Compiling prlst2.F... Compiling xstop.F... +Compiling prlst2.F... Compiling pairup.F... Compiling gexit.F... Compiling igdiff.F... @@ -84618,11 +84654,11 @@ Compiling pfft3d.F... Compiling prfft3.F... Compiling prfft.F... -Compiling chk3d.F... Compiling prffti.F... +Compiling mfftc1.F... +Compiling chk3d.F... Compiling mfftr1.F... Compiling mcfftr.F... -Compiling mfftc1.F... Compiling mrfftr.F... Compiling pfft1i.F... Compiling pfft1.F... @@ -84671,21 +84707,22 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/analyz' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/analyz' Compiling ana_angle.F... -Compiling ana_atrad.F... Compiling ana_bond.F... +Compiling ana_atrad.F... Compiling ana_chgdst.F... -Compiling ana_define.F... Compiling ana_data.F... +Compiling ana_define.F... Compiling ana_diel.F... Compiling ana_esppt.F... Compiling ana_finish.F... -Compiling ana_index.F... +Compiling ana_groups.F... Compiling ana_hbond.F... +Compiling ana_index.F... Compiling ana_init.F... -Compiling ana_groups.F... Compiling ana_inirms.F... Compiling ana_initx.F... Compiling ana_input.F... +Compiling ana_pltgrd.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -84701,9 +84738,8 @@ 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_pltgrd.F... -Compiling ana_rdhdr.F... Compiling ana_rama.F... +Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... Compiling ana_rdref.F... @@ -84718,9 +84754,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling ana_report.F... Compiling ana_rmsdev.F... -Compiling ana_rtdbin.F... -Compiling ana_sizref.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) @@ -84736,10 +84769,7 @@ 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_tag.F... -Compiling ana_task.F... -Compiling ana_torsion.F... -Compiling ana_wtfram.F... +Compiling ana_rtdbin.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -84750,12 +84780,14 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here +Compiling ana_select.F... +Compiling ana_sizref.F... +Compiling ana_tag.F... +Compiling ana_task.F... +Compiling ana_torsion.F... +Compiling ana_wtfram.F... Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... -Compiling ana_wrtxyz.F... -Compiling ana_covar.F... -Compiling ana_xaver.F... -Compiling analyz.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -84763,6 +84795,25 @@ 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_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.) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +ana_task.F:1234:72: + + 1234 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +ana_task.F:1303:72: + + 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) + | 1 +Warning: More actual than formal arguments in procedure call at (1) ana_groups.F:424:24: 424 | real*8 xa(3),xb(3),xc(3) @@ -84785,21 +84836,6 @@ 424 | real*8 xa(3),xb(3),xc(3) | ^ Warning: 'xa[1]' is used uninitialized [-Wuninitialized] -ana_task.F:1004:72: - - 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -ana_task.F:1234:72: - - 1234 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -ana_task.F:1303:72: - - 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) - | 1 -Warning: More actual than formal arguments in procedure call at (1) make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/analyz' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/analyz' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libanalyze.lock @@ -85012,23 +85048,22 @@ Making libraries in cafe make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/cafe' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/cafe' +Compiling cf_fp.F... Compiling cf_d.F... Compiling cf_f.F... Compiling cf_finish.F... Compiling cf_forces.F... -Compiling cf_fp.F... Compiling cf_forcep.F... -Compiling cf_induce.F... Compiling cf_hopping.F... +Compiling cf_induce.F... Compiling cf_init.F... Compiling cf_list.F... Compiling cf_main.F... Compiling cf_pairs.F... Compiling cf_pbc.F... Compiling cf_rdgeom.F... -Compiling cf_grid.F... Compiling cf_shake.F... -Compiling cf_rdtop.F... +Compiling cf_grid.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) @@ -85037,10 +85072,8 @@ 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_rdtop.F... Compiling cf_uhop.F... -Compiling pme_init.F... -Compiling pme_fft.F... -Compiling pme_grid.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -85057,6 +85090,33 @@ 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 pme_init.F... +Compiling pme_fft.F... +cf_init.F:520:28: + + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 + 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) + 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_init.F:267:28: + + 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +...... + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +cf_init.F:335:28: + + 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +...... + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling pme_grid.F... pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) @@ -85089,30 +85149,6 @@ 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_init.F:520:28: - - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 - 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) - 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_init.F:267:28: - - 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_init.F:335:28: - - 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_init.F:2133:72: 2133 | rlam(1)=one-rlam(1) @@ -85297,6 +85333,78 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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:4070:54: 4057 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) @@ -85392,78 +85500,6 @@ 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) make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/space' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libspace.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libspace.a sp_init.o sp_main.o @@ -85479,18 +85515,13 @@ Compiling drdy_input.F... Compiling Input_for_drdy.F... Compiling drdy_synch.F... -Compiling rgener.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 rphwrt.F... -Compiling drdy_sort.F... -Compiling react.F... -Compiling potset_nwchem.F... -Compiling trans.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -85499,6 +85530,11 @@ 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling rphwrt.F... +Compiling drdy_sort.F... +Compiling react.F... +Compiling potset_nwchem.F... +Compiling trans.F... Compiling tranf.F... Compiling drdy_center.F... Compiling rotx.F... @@ -85519,15 +85555,6 @@ Compiling pmclqa.F... Compiling path2.F... Compiling pot1.F... -Compiling euler.F... -Compiling pmlqa.F... -Compiling dsdt.F... -Compiling rsp.F... -Compiling pmcube.F... -Compiling fdiag.F... -Compiling potsp.F... -Compiling pythag.F... -Compiling projct.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -85536,6 +85563,15 @@ 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 euler.F... +Compiling pmlqa.F... +Compiling dsdt.F... +Compiling rsp.F... +Compiling pmcube.F... +Compiling fdiag.F... +Compiling potsp.F... +Compiling projct.F... +Compiling pythag.F... Compiling getstr.F... Compiling io.F... Compiling sumout.F... @@ -85635,22 +85671,26 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vscf' Making libraries in qmmm make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmmm' -Compiling task_qmmm_gradient.F... Compiling qmmm.F... +Compiling task_qmmm_gradient.F... Compiling mm_interface.F... Compiling qmmm_link.F... +Compiling qmmm_data.F... Compiling qmmm_utils.F... Compiling qmmm_lbfgsb.F... Compiling task_qmmm_energy.F... -Compiling qmmm_data.F... Compiling qmmm_main.F... Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... Compiling qmmm_esp.F... -Compiling qmmm_cons.F... -Compiling qmmm_geom.F... -Compiling qmmm_bq_data.F... -Compiling task_qmmm_optimize.F... +qmmm_main.F:72:54: + + 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -85664,17 +85704,15 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -qmmm_main.F:72:54: +Compiling qmmm_cons.F... +qmmm_bq.F:66:34: - 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 + 42 | > mt_dbl,3*n,c)) + | 2 ...... - 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_qmmm_dynamics.F... -Compiling qmmm_output.F... -Compiling mm_utils.F... + 66 | > mt_int,1,0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -85696,6 +85734,8 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling qmmm_geom.F... +Compiling qmmm_bq_data.F... qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -85704,7 +85744,7 @@ 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)). -Compiling qmmm_input.F... +Compiling task_qmmm_optimize.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -85729,6 +85769,36 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling task_qmmm_dynamics.F... +Compiling qmmm_output.F... +Compiling mm_utils.F... +qmmm_utils.F:105:72: + + 105 | do i=1,im + | ^ +Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_utils.F:101:16: + + 101 | integer im + | ^ +note: 'im' was declared here +Compiling qmmm_input.F... +task_qmmm_energy.F:1051:32: + + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 +...... + 1051 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_energy.F:604:54: + + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -85737,6 +85807,30 @@ 110 | $ 1, oesp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +task_qmmm_dynamics.F:44:57: + + 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 265 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +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)). qmmm_output.F:70:43: 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then @@ -85745,14 +85839,17 @@ 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:44:57: +qmmm_cons.F:230:28: - 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 ...... - 265 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). + 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... +Compiling task_qmmm_fep.F... qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -85774,28 +85871,30 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling qmmm_pes.F... -Compiling qmmm_property.F... -qmmm_bq.F:66:34: +task_qmmm_optimize.F:173:32: - 42 | > mt_dbl,3*n,c)) - | 2 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 66 | > mt_int,1,0)) - | 1 + 173 | > mt_int,1,nregion)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling task_qmmm_fep.F... -Compiling task_qmmm_abc.F... -qmmm_utils.F:105:72: +task_qmmm_optimize.F:687:28: - 105 | do i=1,im - | ^ -Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_utils.F:101:16: + 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: - 101 | integer im - | ^ -note: 'im' was declared here + 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:112:28: 104 | + 1,ncycles)) @@ -85804,30 +85903,6 @@ 112 | + 2,rb)) | 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)). -task_qmmm_energy.F:1051:32: - - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 -...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -85836,14 +85911,6 @@ 198 | + call errquit(pname//'Failed bq_pset',0,CALC_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(32)/INTEGER(8)). -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_bq_data.F:66:72: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -85869,6 +85936,7 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling task_qmmm_abc.F... qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -85999,30 +86067,6 @@ 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] -task_qmmm_abc.F:355:34: - - 250 | > mt_dbl,1,eref)) then - | 2 -...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:369:62: - - 268 | > mt_dbl,1,eref)) - | 2 -...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:119:11: - - 119 | > fn, - | 1 -...... - 295 | call ga_brdcst(msg_qmmm_misc,ostatus, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -86109,37 +86153,29 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) -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: +task_qmmm_abc.F:355:34: - 166 | > mt_dbl,1,etol)) - | 2 + 250 | > mt_dbl,1,eref)) then + | 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: + 355 | $ mt_log,1,oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:369:62: - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 + 268 | > mt_dbl,1,eref)) + | 2 ...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_cons.F:230:28: + 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:119:11: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 119 | > fn, + | 1 ...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 + 295 | call ga_brdcst(msg_qmmm_misc,ostatus, + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). mm_interface.F:2716:35: @@ -86203,13 +86239,25 @@ Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... -Compiling qmd_thermostat.F... Compiling qmd_geom_store.F... Compiling qmd_kinetic.F... -Compiling qmd_write_trj.F... -Compiling qmd_write_rst.F... -Compiling qmd_ran1.F... -Compiling qmd_gasdev.F... +Compiling qmd_thermostat.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_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -86226,33 +86274,10 @@ 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmd_randomize.F... -qmd_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmd_nucl_pos.F... -Compiling qmd_nucl_vel.F... -Compiling qmd_read_rst.F... -qmd_main.F:109:52: - - 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) - | 2 - 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) - 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_gamdev.F... -Compiling qmd_sumno.F... -Compiling qmd_fix_momentum.F... -Compiling qmd_freeze_inactive.F... -Compiling qmd_cavity.F... -Compiling qmd_coup.F... -Compiling qmd_energy.F... +Compiling qmd_write_trj.F... +Compiling qmd_write_rst.F... +Compiling qmd_ran1.F... +Compiling qmd_gasdev.F... qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -86269,15 +86294,33 @@ 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_randomize.F... +Compiling qmd_nucl_pos.F... +Compiling qmd_nucl_vel.F... +Compiling qmd_read_rst.F... +Compiling qmd_gamdev.F... +Compiling qmd_sumno.F... +Compiling qmd_fix_momentum.F... +Compiling qmd_freeze_inactive.F... +Compiling qmd_cavity.F... +Compiling qmd_energy.F... +Compiling qmd_coup.F... Compiling qmd_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_namd_input.F... -Compiling qmd_coords_vels.F... Compiling qmd_set_den.F... -Compiling qmd_civecs_read.F... +Compiling qmd_coords_vels.F... +qmd_namd_init.F:72:49: + + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -86294,6 +86337,15 @@ 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_civecs_read.F... +qmd_tddft_enmo.F:70:50: + + 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) + | 1 +...... + 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmd_property.F... qmd_namd_input.F:46:52: @@ -86303,22 +86355,6 @@ 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmd_namd_init.F:72:49: - - 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -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_ext.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' @@ -86331,14 +86367,14 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' Making libraries in etrans make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/etrans' -Compiling et_calc_fmo.F... Compiling et_calc.F... +Compiling et_calc_fmo.F... Compiling et_fmo_util.F... Compiling et_input.F... Compiling et_det.F... -Compiling et_2e.F... Compiling et_movecs_read.F... Compiling et_vectors_inp.F... +Compiling et_2e.F... Compiling et_fock.F... Compiling et_dens_prod.F... Compiling et_omega2_mult.F... @@ -86378,8 +86414,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' (standard_in) 1: syntax error Compiling tce_input.F... -Compiling tce_init.F... Compiling tce_energy.F... +Compiling tce_init.F... Compiling tce_energy_fragment.F... Making all in include make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' @@ -86593,25 +86629,17 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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 tce_mo1e.F... Compiling createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... Compiling dratoga.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' Compiling gatodra.F... -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... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -86620,6 +86648,21 @@ 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 get_block.F... +deletefile.F:131:12: + + 131 | if (j.lt.nfiles) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +deletefile.F:22:17: + + 22 | integer i,j + | ^ +note: 'j' was declared here +Compiling put_block.F... +Compiling add_block.F... +Compiling tce_tidy.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -86630,31 +86673,24 @@ 21 | integer i,j | ^ note: 'j' was declared here -Compiling tce_mo1e_offset.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] -deletefile.F:131:12: - - 131 | if (j.lt.nfiles) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -deletefile.F:22:17: - - 22 | integer i,j - | ^ -note: 'j' was declared here +Compiling tce_mo1e_offset.F... +Compiling tce_mo2e_offset.F... +Compiling tce_e_offset.F... +Compiling tce_guess_t1.F... +Compiling tce_guess_t2.F... add_block.F:29:17: 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_mo2e_offset.F... -Compiling tce_e_offset.F... -Compiling tce_guess_t1.F... -Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... Compiling tce_print_x2.F... @@ -86669,6 +86705,16 @@ Compiling copyfile.F... Compiling ddotfile.F... Compiling daxfile.F... +tce_tile.F:357:72: + + 357 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile.F:68:23: + + 68 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here Compiling daxpyfile.F... Compiling dscalfile.F... Compiling tce_aod1.F... @@ -86702,21 +86748,15 @@ Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_mbpt2.F... Compiling tce_restricted.F... -tce_tile.F:357:72: - - 357 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile.F:68:23: - - 68 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here Compiling tce_hash.F... -Compiling put_hash_block.F... Compiling get_hash_block.F... +Compiling put_hash_block.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... @@ -86724,6 +86764,8 @@ Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... +Compiling tce_ao2e_cholesky_4d.F... +Compiling e2_offset_2_offset.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -86732,8 +86774,6 @@ 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_4d.F... -Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... Compiling get_block_ind_sf.F... Compiling tce_hash_ind.F... @@ -86745,14 +86785,8 @@ Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... Compiling tce_restart.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... -Compiling tce_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -86813,9 +86847,6 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_dens_pp_offset.F... -Compiling tce_dens_ph_offset.F... -Compiling get_mo_rdm_hh.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -86866,71 +86897,6 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling get_mo_rdm_hp.F... -Compiling get_mo_rdm_ph.F... -Compiling get_mo_rdm_pp.F... -Compiling ao_rdm_write.F... -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:78:34: - - 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 - | ^ -Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:25: - - 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:470:29: - - 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:470:17: - - 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:470:21: - - 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:471:23: - - 471 | INTEGER size_last - | ^ -note: 'size_last' was declared here -Compiling tce_prop_start.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -86991,10 +86957,69 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_property.F... -Compiling tce_diagnose_t1.F... -Compiling tce_fourindex_driver.F... -Compiling tce_fock_create.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:470:25: + + 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:470:29: + + 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:470:17: + + 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:470:21: + + 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:471:23: + + 471 | INTEGER size_last + | ^ +note: 'size_last' 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:78:34: + + 78 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_dens_hh_offset.F... +Compiling tce_dens_hp_offset.F... +Compiling tce_dens_pp_offset.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -87005,10 +87030,23 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_dens_ph_offset.F... +Compiling get_mo_rdm_hh.F... +Compiling get_mo_rdm_hp.F... +Compiling get_mo_rdm_ph.F... +Compiling get_mo_rdm_pp.F... +Compiling ao_rdm_write.F... +Compiling tce_prop_start.F... +Compiling tce_property.F... +Compiling tce_diagnose_t1.F... +Compiling tce_fourindex_driver.F... +Compiling tce_fock_create.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_multipole_create.F... -Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... +Compiling tce_reference_check.F... Compiling tce_fock_destroy.F... +Compiling tce_multipole_destroy.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87017,7 +87055,6 @@ 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_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... @@ -87025,7 +87062,6 @@ Compiling tce_create_x1.F... Compiling tce_create_x2.F... Compiling tce_create_x3.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_create_x4.F... Compiling tce_create_y1.F... Compiling tce_create_y2.F... @@ -87034,8 +87070,8 @@ Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... Compiling tce_clone_x3.F... -Compiling tce_clone_y1.F... Compiling tce_clone_x4.F... +Compiling tce_clone_y1.F... Compiling tce_clone_y2.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... @@ -87076,16 +87112,6 @@ Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... Compiling tce_ao2e_disk.F... -Compiling tce_mo2e_disk.F... -Compiling tce_mo2e_disk_2eorb.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)). tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -87126,16 +87152,18 @@ 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) -Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_mo2e_incore_2eorb_split.F... +tce_tile_new.F:112:50: + + 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_mo2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... Compiling tce_diis.F... -Compiling tce_diis_init.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_diis_switch.F... -Compiling tce_diis_tidy.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_jacobi_t1.F... -Compiling tce_mo2e_2emet3.F... +Compiling tce_mo2e_incore_2eorb.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -87146,6 +87174,7 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling tce_mo2e_incore_2eorb_split.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -87156,14 +87185,7 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling tce_jacobi_t2.F... -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_mo2e_2emet4.F... -Compiling tce_jacobi_t3.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... -Compiling tce_jacobi_l2.F... -Compiling tce_mo2e_2emet4_n5.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -87174,42 +87196,34 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -tce_mo2e_2emet4.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -tce_mo2e_2emet3.F:572:72: +Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling tce_mo2e_2emet3.F... +Compiling tce_mo2e_2emet3_n5.F... +Compiling tce_diis_init.F... +Compiling tce_mo2e_2emet4.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 572 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3.F:76:34: + 261 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Compiling tce_jacobi_l3.F... -tce_mo2e_2emet3_n5.F:602:72: + 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: - 602 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:34: + 261 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Compiling tce_jacobi_l4.F... -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... -Compiling tce_jacobi_x1.F... -Compiling tce_jacobi_x2.F... + 96 | integer key_4af,offset_4af,size_4af + | ^ +note: 'size_4af' was declared here +Compiling tce_jacobi_t1.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -87230,26 +87244,42 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_jacobi_x3.F... -tce_mo2e_2emet4_n5.F:578:72: +Compiling tce_mo2e_2emet4_n5.F... +tce_mo2e_2emet3.F:572:72: + + 572 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet3.F:76:34: + + 76 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +tce_mo2e_2emet3_n5.F:602:72: + + 602 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet3_n5.F:76:34: + + 76 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4_n5.F:82:34: +tce_mo2e_2emet4.F:82:34: 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling cc2_energy.F... -Compiling ccsd_lambda.F... -Compiling tce_jacobi_x4.F... tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_jacobi_y1.F... tce_mo2e_hybrid_2eorb_split.F:102:33: 102 | integer size_max1,size_max2,ip_max1,ip_max2 @@ -87265,36 +87295,33 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_jacobi_y2.F... -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - - 261 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: - - 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_2emet4_n5.F:578:72: - 261 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4_n5.F:82:34: - 96 | integer key_4af,offset_4af,size_4af - | ^ -note: 'size_4af' was declared here + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_jacobi_t2.F... +Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... +Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_t4.F... +Compiling cc2_energy.F... +Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... -Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_l1.F... Compiling ccsd_qr_beta.F... +Compiling tce_jacobi_l2.F... Compiling tce_dgeev.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... Compiling tce_schmidt.F... +Compiling tce_jacobi_l3.F... Compiling tensor_read_write.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -87305,6 +87332,8 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here +Compiling tce_diis_act.F... +Compiling tce_jacobi_x2.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -87313,6 +87342,8 @@ 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_jacobi_x3.F... tensor_read_write.F:302:38: 275 | k = eaf_read(unitn, offset, max_ioprocs_r, @@ -87321,32 +87352,35 @@ 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_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling t2_2_y2.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_jacobi_x4.F... Compiling tce_t2a_offset.F... +Compiling tce_jacobi_y1.F... Compiling tce_x2a_offset.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... Compiling new_ga4ind_N5.F... +Compiling tce_jacobi_y4.F... Compiling new4ind_N5_osu.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_x3a.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling t2_2_y2.F... Compiling tce_eom_xguess.F... Compiling tce_eom_yguess.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' 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_chop_N5.F:738:72: +tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - 738 | key_end(i)=ibuba + 753 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: +tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: 91 | integer imaxp12,istart,ibuba,sumx | ^ @@ -87361,24 +87395,26 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - 700 | key_end(i)=ibuba + 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:34: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: - 86 | integer imaxp12,istart,ibuba,sumx + 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: +tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - 753 | key_end(i)=ibuba + 700 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: +tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - 91 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -87390,11 +87426,11 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Making all in diis2 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' Compiling tce_diis2.F... -Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... +Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr3.F... Compiling tce_jacobi_tr4.F... Compiling tce_jacobi_lr1.F... @@ -87421,13 +87457,10 @@ Compiling ccsd_1pdm_hp_mo.F... Compiling ccsd_1pdm_ph_mo.F... Compiling ccsd_2pdm_hhhh_mo.F... -Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hhhp_mo.F... -Compiling ccsd_2pdm_hphp_mo.F... -Compiling ccsd_2pdm_hppp_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphh_mo.F... -Compiling ccsd_2pdm_pphh_mo.F... -Compiling ccsd_2pdm_pphp_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87444,6 +87477,9 @@ 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_hppp_mo.F... +Compiling ccsd_2pdm_pphh_mo.F... +Compiling ccsd_2pdm_pphp_mo.F... Compiling ccsd_2pdm_pppp_mo.F... Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... @@ -87453,11 +87489,11 @@ Compiling zvec_x_a_d.F... Compiling zvec_x_a_e_a.F... Compiling zvec_x_a_e_b.F... -Compiling zvec_x_a_f_b.F... Compiling zvec_x_a_f_a.F... +Compiling zvec_x_a_f_b.F... Compiling zvec_x_b_a_a.F... -Compiling zvec_x_b_a_b.F... Compiling zvec_x_b_b_a.F... +Compiling zvec_x_b_a_b.F... Compiling zvec_x_b_b_b.F... Compiling zvec_x_b_c.F... Compiling zvec_x_b_d_a.F... @@ -87466,8 +87502,8 @@ Compiling zvec_x_b_e_b.F... Compiling zvec_x_b_f.F... Compiling zvec_x_c_a.F... -Compiling zvec_x_c_b.F... Compiling ccsd_zvec.F... +Compiling zvec_x_c_b.F... Compiling wdm_hh_mo_a.F... Compiling wdm_hh_mo_b_a_a.F... Compiling wdm_hh_mo_b_a_b.F... @@ -87490,8 +87526,8 @@ Compiling wdm_hp_mo_b_b_a.F... Compiling wdm_hp_mo_b_b_b.F... Compiling wdm_hp_mo_b_c.F... -Compiling wdm_hp_mo_b_d_a.F... Compiling wdm_hp_mo_b_d_b.F... +Compiling wdm_hp_mo_b_d_a.F... Compiling wdm_hp_mo_b_e_a.F... Compiling wdm_hp_mo_b_e_b.F... Compiling wdm_hp_mo_b_f.F... @@ -87530,8 +87566,8 @@ Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... Compiling tce_1pdm_offset.F... -Compiling put_1pdm_hp.F... Compiling put_1pdm_hh.F... +Compiling put_1pdm_hp.F... Compiling put_1pdm_ph.F... Compiling put_1pdm_ph_2.F... Compiling put_1pdm_pp.F... @@ -87544,10 +87580,6 @@ Compiling tce_grad1.F... Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... -Compiling btrans2.F... -Compiling eomccsd_energy.F... -Compiling eomccsd_left.F... -Compiling eomccsd_gradients.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -87556,7 +87588,12 @@ 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 btrans2.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... eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -87567,32 +87604,26 @@ 26 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_energy.F:97:72: - - 97 | wall=wall+util_wallsec() - | ^ -Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:32: - - 26 | double precision cpu, wall - | ^ -note: 'wall' declared here -Compiling eomccsd_1pdm_pp_mo.F... -Compiling tce_eomccsd_1prdm.F... -Compiling eomccsd_2pdm_hhhh_mo.F... -Compiling eomccsd_2pdm_hhhp_mo.F... -Compiling eomccsd_2pdm_hhpp_mo.F... -Compiling eomccsd_2pdm_hphh_mo.F... eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] +eomccsd_energy.F:97:72: + + 97 | wall=wall+util_wallsec() + | ^ +Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] eomccsd_left.F:37:26: 37 | double precision cpu, wall | ^ note: 'cpu' declared here +eomccsd_energy.F:26:32: + + 26 | double precision cpu, wall + | ^ +note: 'wall' declared here eomccsd_left.F:97:72: 97 | wall=wall+util_wallsec() @@ -87603,6 +87634,11 @@ 37 | double precision cpu, wall | ^ note: 'wall' declared here +Compiling tce_eomccsd_1prdm.F... +Compiling eomccsd_2pdm_hhhh_mo.F... +Compiling eomccsd_2pdm_hhhp_mo.F... +Compiling eomccsd_2pdm_hhpp_mo.F... +Compiling eomccsd_2pdm_hphh_mo.F... Compiling eomccsd_2pdm_hphp_mo.F... Compiling eomccsd_2pdm_hppp_mo.F... Compiling eomccsd_2pdm_pphh_mo.F... @@ -87653,8 +87689,8 @@ Making all in ccsd_lambda make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_lambda' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_lambda' -Compiling ccsd_lambda1_1.F... Compiling ccsd_lambda1_2.F... +Compiling ccsd_lambda1_1.F... Compiling ccsd_lambda2.F... Compiling ccsd_density1.F... Compiling ccsd_lambda1_mod.F... @@ -87680,8 +87716,8 @@ Compiling eomccsd_y2.F... Compiling eomccsd_density1.F... Compiling eomccsd_denominator.F... -Compiling cc2_x2.F... Compiling cc2_x1.F... +Compiling cc2_x2.F... Compiling eomccsd_1prdm.F... Compiling eomccsd_1prdm_hh.F... Compiling eomccsd_1prdm_hp.F... @@ -87706,20 +87742,16 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_t' Compiling ccsd_t.F... Compiling ccsd_t_doubles.F... -Compiling ccsd_t_singles.F... Compiling lambda_ccsd_t.F... +Compiling ccsd_t_singles.F... Compiling lambda_ccsd_t_left.F... Compiling ccsd_t_doubles_l.F... Compiling ccsd_t_singles_l.F... +Compiling ccsd2_t.F... Compiling ccsd2_t_left.F... Compiling ccsd2_q.F... -Compiling ccsd2_t.F... Compiling ccsd2_q_left.F... -Compiling ccsdt2_q_left.F... -Compiling ccsdt2_q.F... Compiling ccsd2_q_right.F... -Compiling ccsdt2_q_right.F... -Compiling cr_ccsd_t_D.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -87730,59 +87762,63 @@ 32 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsdt2_q.F:77:72: +ccsd2_t.F:75:72: - 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) + 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:42:21: +ccsd2_t.F:35:21: - 42 | integer k_right,l_right + 35 | integer k_right,l_right | ^ note: 'k_right' declared here -Compiling cr_ccsd_t_E.F... -Compiling cr_ccsd_t_N.F... -ccsd2_q.F:58:72: +ccsd2_t.F:80:72: - 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) + 80 | 4 l_i1_offset_5,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_q.F:33:20: +ccsd2_t.F:36:20: - 33 | integer k_left,l_left + 36 | integer k_left,l_left | ^ note: 'k_left' declared here -ccsdt2_q.F:83:72: +Compiling ccsdt2_q.F... +ccsd2_q.F:58:72: - 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) + 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:43:20: +ccsd2_q.F:33:20: - 43 | integer k_left,l_left + 33 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling lr_ccsd_tq.F... -ccsd2_t.F:75:72: +Compiling ccsdt2_q_left.F... +ccsdt2_q.F:77:72: - 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_t.F:35:21: +ccsdt2_q.F:42:21: - 35 | integer k_right,l_right + 42 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsd2_t.F:80:72: +Compiling ccsdt2_q_right.F... +Compiling cr_ccsd_t_D.F... +Compiling cr_ccsd_t_E.F... +ccsdt2_q.F:83:72: - 80 | 4 l_i1_offset_5,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_t.F:36:20: +ccsdt2_q.F:43:20: - 36 | integer k_left,l_left + 43 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling cr_ccsd_t_N.F... +Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... Compiling ccsd_t_restart.F... @@ -87805,9 +87841,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... -Compiling ccsd_t_dts_kernels_omp.F... -Compiling ccsd_t_transpose.F... -Compiling offl_ccsd_t_doubles_l.F... 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) @@ -87828,6 +87861,9 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +Compiling ccsd_t_dts_kernels_omp.F... +Compiling ccsd_t_transpose.F... +Compiling offl_ccsd_t_doubles_l.F... Compiling ccsd_t_kernels_omp.F... Compiling tce_hashnsort.F... Compiling ccsd_t_pstat.F... @@ -87856,11 +87892,6 @@ Compiling cr_s_m3.F... Compiling cr_eomccsd_t_n2.F... Compiling cr_eomccsd_t_n2_1.F... -Compiling cr_eomccsd_t_n2_1_1.F... -Compiling offset_cr_eomccsd_t_n2_1_1.F... -Compiling cr_eomccsd_t_n2_1_1_1.F... -Compiling offset_cr_eomccsd_t_n2_1_1_1.F... -Compiling cr_eomccsd_t_n2_1_1_2.F... cr_eomccsd_t_gr.F:143:72: 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -87881,7 +87912,7 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -Compiling cr_eomccsd_t_n2_1_1_2_1.F... +Compiling cr_eomccsd_t_n2_1_1.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -87902,6 +87933,11 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling offset_cr_eomccsd_t_n2_1_1.F... +Compiling cr_eomccsd_t_n2_1_1_1.F... +Compiling offset_cr_eomccsd_t_n2_1_1_1.F... +Compiling cr_eomccsd_t_n2_1_1_2.F... +Compiling cr_eomccsd_t_n2_1_1_2_1.F... Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_1_2_2.F... Compiling cr_eomccsd_t_n2_1_1_3.F... @@ -87943,13 +87979,13 @@ Compiling cr_eomccsd_t_n2_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_1.F... Compiling cr_eomccsd_t_n2_3_2.F... -Compiling offset_cr_eomccsd_t_n2_3_2_1.F... Compiling cr_eomccsd_t_n2_3_2_1.F... +Compiling offset_cr_eomccsd_t_n2_3_2_1.F... Compiling cr_eomccsd_t_n2_3_3.F... Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_3_1.F... -Compiling cr_eomccsd_t_n2_3_4.F... Compiling cr_eomccsd_t_n2_3_3_2.F... +Compiling cr_eomccsd_t_n2_3_4.F... Compiling cr_eomccsd_t_n2_4.F... Compiling cr_eomccsd_t_n2_4_1.F... Compiling offset_cr_eomccsd_t_n2_4_1.F... @@ -87986,8 +88022,8 @@ Compiling cr_eomccsd_t_n2_5_3_1.F... Compiling offset_cr_eomccsd_t_n2_5_3_1.F... Compiling cr_eomccsd_t_n2_5_3_2.F... -Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4.F... +Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling offset_cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4_2.F... Compiling cr_eomccsd_t_n2_5_5.F... @@ -88000,8 +88036,8 @@ Compiling offset_cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6_2.F... Compiling cr_eomccsd_t_n2_6_3.F... -Compiling offset_cr_eomccsd_t_n2_6_3_1.F... Compiling cr_eomccsd_t_n2_6_3_1.F... +Compiling offset_cr_eomccsd_t_n2_6_3_1.F... Compiling cr_eomccsd_t_n2_6_3_2.F... Compiling cr_eomccsd_t_n2_6_4.F... Compiling creomccsd_t_n2_mem.F... @@ -88011,44 +88047,44 @@ Compiling cr_ccsd_t_N_6dts.F... Compiling cr_ccsd_t_E_6dts.F... Compiling cr_eomccsd_t_6dts_d4d5_parallel.F... -cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: +cr_eomccsd_t_6dts.F:280:72: - 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: +cr_eomccsd_t_6dts.F:95:21: - 91 | integer k_right,l_right !r0*M3(T1,T2) + 95 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here -cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: +cr_eomccsd_t_6dts.F:294:72: - 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: +cr_eomccsd_t_6dts.F:97:20: - 93 | integer k_left,l_left + 97 | integer k_left,l_left | ^ note: 'k_left' declared here -cr_eomccsd_t_6dts.F:280:72: +cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: - 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:95:21: +cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: - 95 | integer k_right,l_right !r0*M3(T1,T2) + 91 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here -cr_eomccsd_t_6dts.F:294:72: +cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: - 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:97:20: +cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: - 97 | integer k_left,l_left + 93 | integer k_left,l_left | ^ note: 'k_left' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cr-eomccsd_t' @@ -88129,124 +88165,124 @@ 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:80:22: +emb2.F:82:22: - 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:81:22: +emb2.F:83:22: - 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:79:19: +emb2.F:81:19: - 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:89:20: +emb2.F:92:20: - 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:126:20: +emb2.F:129:20: - 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:128:25: +emb2.F:131:25: - 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:82:22: +emb1.F:80:22: - 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:83:22: +emb1.F:81:22: - 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:81:19: +emb1.F:79:19: - 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:92:20: +emb1.F:89:20: - 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:129:20: +emb1.F:126:20: - 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:131:25: +emb1.F:128:25: - 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-7.2.3/build-mpich/src/tce/emb' @@ -88605,8 +88641,8 @@ Compiling tce_print_eax1.F... Compiling tce_print_eax2.F... Compiling tce_eax1_offset.F... -Compiling tce_eom_eaxguess.F... Compiling tce_eax2_offset.F... +Compiling tce_eom_eaxguess.F... Compiling tce_jacobi_eax1.F... Compiling tce_jacobi_eax2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/eaccsd' @@ -88696,8 +88732,8 @@ Compiling OFFSET_ccsdt_t3_4_1.F... Compiling ccsdt_t3_4_2.F... Compiling ccsdt_t3_4_3.F... -Compiling ccsdt_t3_5_1.F... Compiling ccsdt_t3_5.F... +Compiling ccsdt_t3_5_1.F... Compiling OFFSET_ccsdt_t3_5_1.F... Compiling ccsdt_t3_5_2.F... Compiling ccsdt_t3_5_2_1.F... @@ -88707,12 +88743,12 @@ Compiling ccsdt_t3_6.F... Compiling ccsdt_t3_6_1.F... Compiling OFFSET_ccsdt_t3_6_1.F... -Compiling ccsdt_t3_6_3.F... Compiling ccsdt_t3_6_2.F... +Compiling ccsdt_t3_6_3.F... Compiling ccsdt_t3_7.F... Compiling ccsdt_t3_8.F... -Compiling OFFSET_ccsdt_t3_8_1.F... Compiling ccsdt_t3_8_1.F... +Compiling OFFSET_ccsdt_t3_8_1.F... Compiling ccsdt_t3_8_1_1.F... Compiling OFFSET_ccsdt_t3_8_1_1.F... Compiling ccsdt_t3_8_1_2.F... @@ -88721,8 +88757,8 @@ Compiling ccsdt_t3_8_1_2_2.F... Compiling ccsdt_t3_8_1_3.F... Compiling ccsdt_t3_8_1_4.F... -Compiling ccsdt_t3_8_2_1.F... Compiling ccsdt_t3_8_2.F... +Compiling ccsdt_t3_8_2_1.F... Compiling OFFSET_ccsdt_t3_8_2_1.F... Compiling ccsdt_t3_8_2_2.F... Compiling ccsdt_t3_8_3.F... @@ -88749,8 +88785,8 @@ Compiling ccsdt_t3a_1_2_3.F... Compiling ccsdt_t3a_1_3.F... Compiling ccsdt_t3a_1_3_1.F... -Compiling ccsdt_t3a_1_3_2.F... Compiling OFFSET_ccsdt_t3a_1_3_1.F... +Compiling ccsdt_t3a_1_3_2.F... Compiling ccsdt_t3a_1_4.F... Compiling ccsdt_t3a_1_4_1.F... Compiling OFFSET_ccsdt_t3a_1_4_1.F... @@ -88785,8 +88821,8 @@ Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_2.F... Compiling ccsdt_t3a_4_3.F... -Compiling ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5.F... +Compiling ccsdt_t3a_5_1.F... Compiling OFFSET_ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5_2.F... Compiling ccsdt_t3a_5_2_1.F... @@ -88795,14 +88831,14 @@ Compiling ccsdt_t3a_5_3.F... Compiling ccsdt_t3a_6.F... Compiling ccsdt_t3a_6_1.F... -Compiling ccsdt_t3a_6_2.F... Compiling OFFSET_ccsdt_t3a_6_1.F... -Compiling ccsdt_t3a_7.F... +Compiling ccsdt_t3a_6_2.F... Compiling ccsdt_t3a_6_3.F... +Compiling ccsdt_t3a_7.F... Compiling ccsdt_t3a_8.F... Compiling ccsdt_t3a_8_1.F... -Compiling ccsdt_t3a_8_1_1.F... Compiling OFFSET_ccsdt_t3a_8_1.F... +Compiling ccsdt_t3a_8_1_1.F... Compiling OFFSET_ccsdt_t3a_8_1_1.F... Compiling ccsdt_t3a_8_1_2.F... Compiling ccsdt_t3a_8_1_2_1.F... @@ -88861,8 +88897,8 @@ Compiling ccsdt_lambda1_2_3.F... Compiling ccsdt_lambda1_2_4.F... Compiling ccsdt_lambda1_3.F... -Compiling ccsdt_lambda1_3_1.F... Compiling OFFSET_ccsdt_lambda1_3_1.F... +Compiling ccsdt_lambda1_3_1.F... Compiling ccsdt_lambda1_3_2.F... Compiling ccsdt_lambda1_3_3.F... Compiling ccsdt_lambda1_3_3_1.F... @@ -88906,12 +88942,12 @@ Compiling OFFSET_ccsdt_lambda1_6_2_2_1.F... Compiling ccsdt_lambda1_6_2_2_2.F... Compiling ccsdt_lambda1_6_2_3.F... -Compiling ccsdt_lambda1_6_3_1.F... Compiling ccsdt_lambda1_6_3.F... +Compiling ccsdt_lambda1_6_3_1.F... Compiling OFFSET_ccsdt_lambda1_6_3_1.F... Compiling ccsdt_lambda1_6_3_2.F... -Compiling ccsdt_lambda1_6_4_1.F... Compiling ccsdt_lambda1_6_4.F... +Compiling ccsdt_lambda1_6_4_1.F... Compiling OFFSET_ccsdt_lambda1_6_4_1.F... Compiling ccsdt_lambda1_6_4_2.F... Compiling ccsdt_lambda1_6_5.F... @@ -88950,8 +88986,8 @@ Compiling ccsdt_lambda1_8_3_1.F... Compiling OFFSET_ccsdt_lambda1_8_3_1.F... Compiling ccsdt_lambda1_8_3_2.F... -Compiling ccsdt_lambda1_8_4_1.F... Compiling ccsdt_lambda1_8_4.F... +Compiling ccsdt_lambda1_8_4_1.F... Compiling OFFSET_ccsdt_lambda1_8_4_1.F... Compiling ccsdt_lambda1_8_4_2.F... Compiling ccsdt_lambda1_8_4_2_1.F... @@ -88960,8 +88996,8 @@ Compiling ccsdt_lambda1_8_5_1.F... Compiling OFFSET_ccsdt_lambda1_8_5_1.F... Compiling ccsdt_lambda1_8_5_2.F... -Compiling OFFSET_ccsdt_lambda1_8_5_2_1.F... Compiling ccsdt_lambda1_8_5_2_1.F... +Compiling OFFSET_ccsdt_lambda1_8_5_2_1.F... Compiling ccsdt_lambda1_8_6.F... Compiling ccsdt_lambda1_8_6_1.F... Compiling OFFSET_ccsdt_lambda1_8_6_1.F... @@ -88978,8 +89014,8 @@ Compiling ccsdt_lambda1_8_8.F... Compiling ccsdt_lambda1_8_9.F... Compiling ccsdt_lambda1_8_9_1.F... -Compiling ccsdt_lambda1_8_9_2.F... Compiling OFFSET_ccsdt_lambda1_8_9_1.F... +Compiling ccsdt_lambda1_8_9_2.F... Compiling ccsdt_lambda1_8_10.F... Compiling ccsdt_lambda1_8_10_1.F... Compiling OFFSET_ccsdt_lambda1_8_10_1.F... @@ -89056,8 +89092,8 @@ Compiling ccsdt_lambda1_14_5.F... Compiling ccsdt_lambda1_14_5_1.F... Compiling OFFSET_ccsdt_lambda1_14_5_1.F... -Compiling ccsdt_lambda1_14_6.F... Compiling ccsdt_lambda1_14_5_2.F... +Compiling ccsdt_lambda1_14_6.F... Compiling ccsdt_lambda1_14_6_1.F... Compiling OFFSET_ccsdt_lambda1_14_6_1.F... Compiling ccsdt_lambda1_14_7.F... @@ -89065,8 +89101,8 @@ Compiling OFFSET_ccsdt_lambda1_14_7_1.F... Compiling ccsdt_lambda1_14_8.F... Compiling ccsdt_lambda1_14_8_1.F... -Compiling ccsdt_lambda1_14_8_1_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... @@ -89099,16 +89135,16 @@ Compiling ccsdt_lambda1_17_1.F... Compiling OFFSET_ccsdt_lambda1_17_1.F... Compiling ccsdt_lambda1_18.F... -Compiling OFFSET_ccsdt_lambda1_18_1.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... Compiling ccsdt_lambda1_18_1_2.F... Compiling ccsdt_lambda1_18_1_3.F... Compiling ccsdt_lambda1_18_1_4.F... Compiling ccsdt_lambda1_18_1_4_1.F... -Compiling ccsdt_lambda1_18_1_4_2.F... Compiling OFFSET_ccsdt_lambda1_18_1_4_1.F... +Compiling ccsdt_lambda1_18_1_4_2.F... Compiling ccsdt_lambda1_18_2.F... Compiling ccsdt_lambda1_18_2_1.F... Compiling OFFSET_ccsdt_lambda1_18_2_1.F... @@ -89128,8 +89164,8 @@ Compiling OFFSET_ccsdt_lambda1_18_6_1_1.F... Compiling ccsdt_lambda1_19.F... Compiling ccsdt_lambda1_19_1.F... -Compiling OFFSET_ccsdt_lambda1_19_1.F... Compiling ccsdt_lambda1_20.F... +Compiling OFFSET_ccsdt_lambda1_19_1.F... Compiling ccsdt_lambda1_20_1.F... Compiling OFFSET_ccsdt_lambda1_20_1.F... Compiling ccsdt_lambda1_20_1_1.F... @@ -89161,8 +89197,8 @@ Compiling ccsdt_lambda2_5.F... Compiling ccsdt_lambda2_5_1.F... Compiling OFFSET_ccsdt_lambda2_5_1.F... -Compiling ccsdt_lambda2_5_2.F... Compiling ccsdt_lambda2_5_2_1.F... +Compiling ccsdt_lambda2_5_2.F... Compiling OFFSET_ccsdt_lambda2_5_2_1.F... Compiling ccsdt_lambda2_5_2_2.F... Compiling ccsdt_lambda2_5_3.F... @@ -89171,8 +89207,8 @@ Compiling ccsdt_lambda2_6_1.F... Compiling OFFSET_ccsdt_lambda2_6_1.F... Compiling ccsdt_lambda2_6_2.F... -Compiling ccsdt_lambda2_6_3.F... Compiling ccsdt_lambda2_6_4.F... +Compiling ccsdt_lambda2_6_3.F... Compiling ccsdt_lambda2_6_4_1.F... Compiling OFFSET_ccsdt_lambda2_6_4_1.F... Compiling ccsdt_lambda2_7.F... @@ -89225,8 +89261,8 @@ Compiling OFFSET_ccsdt_lambda2_11_2_2_1.F... Compiling ccsdt_lambda2_11_2_2_2.F... Compiling ccsdt_lambda2_11_2_3.F... -Compiling ccsdt_lambda2_11_3_1.F... Compiling ccsdt_lambda2_11_3.F... +Compiling ccsdt_lambda2_11_3_1.F... Compiling OFFSET_ccsdt_lambda2_11_3_1.F... Compiling ccsdt_lambda2_11_3_2.F... Compiling ccsdt_lambda2_11_4.F... @@ -89262,8 +89298,8 @@ Compiling ccsdt_lambda2_13_3.F... Compiling ccsdt_lambda2_14.F... Compiling ccsdt_lambda2_14_1.F... -Compiling ccsdt_lambda2_14_2.F... Compiling OFFSET_ccsdt_lambda2_14_1.F... +Compiling ccsdt_lambda2_14_2.F... Compiling ccsdt_lambda2_15.F... Compiling ccsdt_lambda2_15_1.F... Compiling OFFSET_ccsdt_lambda2_15_1.F... @@ -89400,8 +89436,8 @@ Compiling eomccsdt_density1_5_3_5_2.F... Compiling eomccsdt_density1_5_3_5.F... Compiling eomccsdt_density1_5_3_6_1.F... -Compiling eomccsdt_density1_5_3.F... Compiling eomccsdt_density1_5_3_6.F... +Compiling eomccsdt_density1_5_3.F... Compiling eomccsdt_density1_5_4_1.F... Compiling eomccsdt_density1_5_4_2.F... Compiling eomccsdt_density1_5_4_3.F... @@ -89427,8 +89463,8 @@ Compiling eomccsdt_density1_6_2.F... Compiling eomccsdt_density1_6_3_1.F... Compiling eomccsdt_density1_6_3_2.F... -Compiling eomccsdt_density1_6_4_1.F... Compiling eomccsdt_density1_6_3.F... +Compiling eomccsdt_density1_6_4_1.F... Compiling eomccsdt_density1_6_4_2.F... Compiling eomccsdt_density1_6_4.F... Compiling eomccsdt_density1_6_5_1.F... @@ -89436,8 +89472,8 @@ Compiling eomccsdt_density1_6.F... Compiling eomccsdt_x2a_all12.F... Compiling eomccsdt_x2a_all15.F... -Compiling eomccsdt_x2a_all3.F... Compiling eomccsdt_x2a_all18.F... +Compiling eomccsdt_x2a_all3.F... Compiling eomccsdt_x2a_all6.F... Compiling eomccsdt_x2a_all9.F... Compiling eomccsdt_x2_all12.F... @@ -89500,8 +89536,8 @@ Compiling alpha_1_1_4_1.F... Compiling alpha_1_1_4_2.F... Compiling alpha_1_1_4.F... -Compiling alpha_1_1_5_1.F... Compiling alpha_1_1_5.F... +Compiling alpha_1_1_5_1.F... Compiling alpha_1_1_6_1.F... Compiling alpha_1_1_6.F... Compiling alpha_1_1.F... @@ -89563,8 +89599,8 @@ 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.F... Compiling alpha_2_5_10_2_1.F... +Compiling alpha_2_5_10_2.F... Compiling alpha_2_5_10_3_1.F... Compiling alpha_2_5_10_3.F... Compiling alpha_2_5_10_4_1.F... @@ -89580,8 +89616,8 @@ Compiling alpha_2_5_10_8.F... Compiling alpha_2_5_10.F... Compiling alpha_2_5_11_1_1.F... -Compiling alpha_2_5_1_1.F... Compiling alpha_2_5_11_1.F... +Compiling alpha_2_5_1_1.F... Compiling alpha_2_5_11.F... Compiling alpha_2_5_12_1_1.F... Compiling alpha_2_5_12_1.F... @@ -89627,8 +89663,8 @@ Compiling alpha_2_7_1_1.F... Compiling alpha_2_7_1_2_1.F... Compiling alpha_2_7_1_2.F... -Compiling alpha_2_7_2_1.F... Compiling alpha_2_7_1.F... +Compiling alpha_2_7_2_1.F... Compiling alpha_2_7_2.F... Compiling alpha_2_7_3_1.F... Compiling alpha_2_7_3.F... @@ -89658,16 +89694,16 @@ Compiling alpha_2_8_4_2.F... Compiling alpha_2_8_4_3_1.F... Compiling alpha_2_8_4_3_2_1.F... -Compiling alpha_2_8_4_3.F... Compiling alpha_2_8_4_3_2.F... +Compiling alpha_2_8_4_3.F... Compiling alpha_2_8_4_4_1.F... Compiling alpha_2_8_4_4.F... -Compiling alpha_2_8_4_5_1_1.F... Compiling alpha_2_8_4_5_1.F... +Compiling alpha_2_8_4_5_1_1.F... Compiling alpha_2_8_4_5.F... Compiling alpha_2_8_4.F... -Compiling alpha_2_8_5_1.F... Compiling alpha_2_8_5_1_1.F... +Compiling alpha_2_8_5_1.F... Compiling alpha_2_8_5_2_1.F... Compiling alpha_2_8_5_2.F... Compiling alpha_2_8_5.F... @@ -89683,17 +89719,17 @@ Compiling alpha_2_8_7_1_1.F... Compiling alpha_2_8_7_1.F... Compiling alpha_2_8_7.F... -Compiling alpha_2_8_8_1.F... Compiling alpha_2_8_8_1_1.F... +Compiling alpha_2_8_8_1.F... Compiling alpha_2_8_8.F... Compiling alpha_2_8.F... -Compiling dip_r_1_1.F... Compiling alpha_2.F... +Compiling dip_r_1_1.F... Compiling dip_r_1_2.F... Compiling dip_r_1.F... Compiling dip_r_2.F... -Compiling offset_alpha_1_1_1.F... Compiling dip_r.F... +Compiling offset_alpha_1_1_1.F... Compiling offset_alpha_1_1_3_1.F... Compiling offset_alpha_1_1_4_1.F... Compiling offset_alpha_1_1_5_1.F... @@ -89718,8 +89754,8 @@ Compiling offset_alpha_2_3_4_1.F... Compiling offset_alpha_2_3_5_1.F... Compiling offset_alpha_2_3_7_1.F... -Compiling offset_alpha_2_3_6_1.F... Compiling offset_alpha_2_3_8_1.F... +Compiling offset_alpha_2_3_6_1.F... Compiling offset_alpha_2_3_9_1_1.F... Compiling offset_alpha_2_3_9_1.F... Compiling offset_alpha_2_3_9_2_1.F... @@ -89730,8 +89766,8 @@ Compiling offset_alpha_2_5_10_2_1.F... Compiling offset_alpha_2_5_10_3_1.F... Compiling offset_alpha_2_5_10_4_1.F... -Compiling offset_alpha_2_5_10_6_1.F... Compiling offset_alpha_2_5_10_5_1.F... +Compiling offset_alpha_2_5_10_6_1.F... Compiling offset_alpha_2_5_10_7_1.F... Compiling offset_alpha_2_5_10_8_1_1.F... Compiling offset_alpha_2_5_10_8_1.F... @@ -89749,8 +89785,8 @@ Compiling offset_alpha_2_5_14_2_1.F... Compiling offset_alpha_2_5_1.F... Compiling offset_alpha_2_5_2_1.F... -Compiling offset_alpha_2_5_4_1.F... Compiling offset_alpha_2_5_3_1.F... +Compiling offset_alpha_2_5_4_1.F... Compiling offset_alpha_2_5_4_2_1.F... Compiling offset_alpha_2_5_5_1.F... Compiling offset_alpha_2_5_6_1.F... @@ -89790,8 +89826,8 @@ 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... @@ -89829,8 +89865,8 @@ Compiling ccsd_yr2.F... Compiling ccsd_y_tr1.F... Compiling ccsd_y_tr2.F... -Compiling alpha_2_yr.F... Compiling ccsd_lr_d1_hh.F... +Compiling alpha_2_yr.F... Compiling ccsd_lr_d1_ph.F... Compiling ccsd_lr_d1_hp.F... Compiling ccsd_lr_d1_pp.F... @@ -89890,23 +89926,6 @@ 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... -Compiling eaf_mrcc.F... -Compiling tce_t3ac_offset.F... -tce_subnxtask.F:85:72: - - 85 | end - | ^ -Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] -tce_subnxtask.F:1:32: - - 1 | integer function nxtasksub(nproc,ichunk,p_handle) - | ^ -note: '__result_nxtasksub' was declared here -Compiling tce_t4ac_offset.F... -Compiling tce_mrcc_refs_sym.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -89915,10 +89934,6 @@ 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_mrcc_force_orben.F... -Compiling tce_mrcc_diis_init.F... -Compiling tce_mrcc_heff.F... -Compiling tce_mrcc_diis.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -89940,16 +89955,47 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling tce_mrcc_ao2e.F... +Compiling tce_subnxtask.F... +Compiling tce_mrcc_sublock.c... +Compiling eaf_mrcc.F... +Compiling tce_t3ac_offset.F... +tce_subnxtask.F:85:72: + + 85 | end + | ^ +Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] +tce_subnxtask.F:1:32: + + 1 | integer function nxtasksub(nproc,ichunk,p_handle) + | ^ +note: '__result_nxtasksub' was declared here +Compiling tce_t4ac_offset.F... +Compiling tce_mrcc_refs_sym.F... +Compiling tce_mrcc_force_orben.F... +Compiling tce_mrcc_diis_init.F... +Compiling tce_mrcc_heff.F... +Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... +tce_mrcc_tile.F:671:72: + + 671 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mrcc_tile.F:45:23: + + 45 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' +Making all in ccsd +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_diis_tidy.F... Compiling tce_mrcc_daxfile.F... +Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... -Compiling tce_jacobi_sub_t2.F... -Compiling tce_mrcc_c1.F... -Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c1_offset.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -89966,6 +90012,10 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling tce_jacobi_sub_t2.F... +Compiling tce_mrcc_c1.F... +Compiling tce_mrcc_c1_offset.F... +Compiling tce_mrcc_c2.F... Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... @@ -89974,16 +90024,7 @@ Compiling tce_mrcc_create_cas1.F... Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.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:45:23: - - 45 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -90014,11 +90055,14 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' +Compiling mr_ccsd_e.F... +Compiling mr_ccsd_t1.F... +Compiling mr_ccsd_t2.F... +Compiling mr_ccsd_dcl.F... +Compiling T2_C2_1.F... +Compiling T2_C2.F... +Compiling T2_pg_C2_1.F... +Compiling T2_pg_C2.F... tce_mrcc_heff.F:1621:28: 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN @@ -90029,15 +90073,7 @@ 1506 | INTEGER count | ^ note: 'count' was declared here -Compiling mr_ccsd_e.F... -Compiling mr_ccsd_t1.F... -Compiling mr_ccsd_t2.F... -Compiling mr_ccsd_dcl.F... -Compiling T2_C2_1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' -Compiling T2_C2.F... -Compiling T2_pg_C2_1.F... -Compiling T2_pg_C2.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -90178,8 +90214,8 @@ Compiling mm_bond.F... Compiling mm_bond_coords.F... Compiling mm_link.F... -Compiling mm_vdw_coords.F... Compiling mm_geom.F... +Compiling mm_vdw_coords.F... Compiling mm_bq.F... Compiling mm_neb.F... Compiling mm_cons.F... @@ -90488,8 +90524,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/dimqm' Compiling dimqm_input.F... Compiling dimpar_input.F... -Compiling dimqm_main.F... Compiling dimqm_prep.F... +Compiling dimqm_main.F... Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... Compiling dimqm_iterative.F... @@ -90497,18 +90533,7 @@ Compiling qmr_complex.F... Compiling matvecReal.F... Compiling matvecComplex.F... -Compiling t2.F... Compiling dimqm_EqmE.F... -Compiling pphilo.F... -Compiling dimqm_fldpot.F... -Compiling dimqm_EqmN.F... -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_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -90517,14 +90542,6 @@ 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)). -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)). matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -90532,6 +90549,30 @@ 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +dimqm_prep.F:238:33: + + 235 | $ mt_int, 1, iexp)) + | 2 +...... + 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dimqm_prep.F:68:63: + + 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) + | 1 +...... + 235 | $ mt_int, 1, iexp)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_prep.F:174:52: + + 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) + | 2 +...... + 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). dimpar_input.F:265:38: 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) @@ -90540,8 +90581,13 @@ 265 | $ mt_int, 1, iexp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling dimqm_printAtomicDipoles.F... -Compiling dimqm_energy.F... +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_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -90576,39 +90622,28 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling dimqm_printDipole.F... -Compiling dimqm_Dens2Dipoles.F... -Compiling dimqm_indDipoles.F... -dimqm_prep.F:238:33: - - 235 | $ mt_int, 1, iexp)) - | 2 -...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dimqm_prep.F:68:63: - - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_prep.F:174:52: +qmr_complex.F:215:41: - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 ...... - 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) - | 1 + 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling t2.F... +Compiling pphilo.F... +Compiling dimqm_fldpot.F... +Compiling dimqm_EqmN.F... +Compiling dimqm_printAtomicDipoles.F... +Compiling dimqm_energy.F... +Compiling dimqm_printDipole.F... +Compiling dimqm_Dens2Dipoles.F... +Compiling dimqm_indDipoles.F... Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... -Compiling dimqm_addop.F... -Compiling seeded_qmr_real_augment.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -90617,16 +90652,6 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -Compiling dimqm_tidy.F... -Compiling qmr_seed_complex.F... -qmr_seed_real.F:188:37: - - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 -...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -90635,29 +90660,19 @@ 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). -Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... -Compiling CubicSpline.F... -Compiling dim_fock_xc.F... -Compiling dim_getv.F... -Compiling dim_tabcd.F... -Compiling dim_eval_fnl.F... -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -seeded_qmr_real_augment.F:130:62: +Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... +qmr_seed_real.F:188:37: - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 2 ...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 + 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... +Compiling dimqm_broadcast.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -90666,14 +90681,6 @@ 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: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)) @@ -90722,9 +90729,42 @@ 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 dim_grid_quadv0.F... -Compiling dim_grid_quadv0a.F... -Compiling dim_grid_quadv0b.F... +Compiling CubicSpline.F... +Compiling dim_fock_xc.F... +dimqm_lclfld.F:199:21: + + 81 | call ga_zero(g_dipel_i) + | 2 +...... + 199 | call ga_zero(g_dim_r) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling dim_getv.F... +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)). +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 dim_tabcd.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -90741,26 +90781,6 @@ 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 dimqm_seeding.F... -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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 dimqm_rohf.F... -Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -90784,13 +90804,19 @@ 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)). -dimqm_util.F:73:57: +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... +dimqm_broadcast.F:33:32: - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 ...... - 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) - | 1 + 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)). dim_grid_quadv0.F:279:24: @@ -90813,6 +90839,16 @@ 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +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)). dimqm_addop_uhf.F:454:33: 449 | $ g_dcv, 1, nbf, 1, nbf, @@ -90888,8 +90924,8 @@ Making libraries in fcidump make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fcidump' Compiling fcidump_inp.F... -Compiling fcidump_header.F... Compiling task_fcidump.F... +Compiling fcidump_header.F... task_fcidump.F:78:11: 50 | if (.not. rtdb_get(rtdb, 'fcidump:mos', mt_log, 1, molecorb)) @@ -90930,16 +90966,12 @@ Compiling gw_defaults.F... Compiling gw_init.F... Compiling gw_finalize.F... -Compiling gw_vxc.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_cdgw_graph.F... -Compiling gw_analytic.F... -Compiling gw_analytic_newton.F... -Compiling gw_analytic_graph.F... gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -90972,14 +91004,6 @@ 162 | if (.not. inp_i(noqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_defaults.F:29:46: - - 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. - | 2 -...... - 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). gw_input.F:166:26: 57 | 100 if (.not. inp_i(eviter)) then @@ -90988,6 +91012,15 @@ 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_graph.F... +gw_defaults.F:29:46: + + 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. + | 2 +...... + 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -91003,6 +91036,25 @@ 173 | 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... +gw_init.F:83:56: + + 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) + | 2 +...... + 83 | 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:325:34: + + 165 | call int_init(pars%rtdb, 1, cd_bas_han) + | 2 +...... + 325 | 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_newton.F... +Compiling gw_analytic_graph.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' gw_cdgw_graph.F:200:32: @@ -91035,22 +91087,6 @@ 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_init.F:83:56: - - 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) - | 2 -...... - 83 | 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:325:34: - - 165 | call int_init(pars%rtdb, 1, cd_bas_han) - | 2 -...... - 325 | 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_ri_init.F... Compiling gw_tools.F... Compiling gw_invdiag.F... @@ -91060,21 +91096,12 @@ Compiling gw_analytic_ovscale.F... Compiling gw_analytic_rpa.F... Compiling gw_analytic_scalxpy.F... -Compiling gw_minres.F... Compiling gw_analytic_sigmac_graph.F... +Compiling gw_minres.F... Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildpi.F... -Compiling gw_cdgw_buildrn_minres.F... -gw_cdgw_buildrn_minres.F:207:28: - - 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) - | 2 -...... - 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -91103,26 +91130,15 @@ 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -gw_cdgw_buildrn_minres.F:192:72: - - 192 | $ (0.5d0/(temp - arg))**2) ) - | ^ -Warning: 'dfactor.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildrn_minres.F:57:71: - - 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor - | ^ -note: 'dfactor.dim[1].stride' was declared here -gw_cdgw_buildrn_minres.F:192:72: - - 192 | $ (0.5d0/(temp - arg))**2) ) - | ^ -Warning: 'dfactor.offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildrn_minres.F:57:71: +Compiling gw_cdgw_buildrn_minres.F... +gw_cdgw_buildrn_minres.F:207:28: - 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor - | ^ -note: 'dfactor.offset' was declared here + 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) + | 2 +...... + 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_buildpi.F:298:20: 298 | elseif (dorfp) then @@ -91143,6 +91159,26 @@ 31 | integer g_3ceris,shlo,shhi,offset,ld | ^ note: 'offset' was declared here +gw_cdgw_buildrn_minres.F:192:72: + + 192 | $ (0.5d0/(temp - arg))**2) ) + | ^ +Warning: 'dfactor.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] +gw_cdgw_buildrn_minres.F:57:71: + + 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor + | ^ +note: 'dfactor.dim[1].stride' was declared here +gw_cdgw_buildrn_minres.F:192:72: + + 192 | $ (0.5d0/(temp - arg))**2) ) + | ^ +Warning: 'dfactor.offset' may be used uninitialized [-Wmaybe-uninitialized] +gw_cdgw_buildrn_minres.F:57:71: + + 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor + | ^ +note: 'dfactor.offset' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libgwmol.lock @@ -91180,8 +91216,8 @@ Compiling ygesv.F... Compiling ygesvd.F... Compiling yaxpy.F... -Compiling yposv.F... Compiling yspsvx.F... +Compiling yposv.F... Compiling ysyev.F... Compiling ysyevd.F... Compiling yger.F... @@ -91198,17 +91234,17 @@ Compiling yhseqr.F... Compiling yorghr.F... Compiling ygehrd.F... -Compiling ylarnv.F... Compiling ysterf.F... +Compiling ylarnv.F... Compiling ylagtf.F... Compiling ylagts.F... Compiling yasum.F... Compiling ypotri.F... -Compiling ysygv.F... Compiling ypotrf.F... +Compiling ysygv.F... Compiling ygeev.F... -Compiling ygels.F... Compiling ygeevx.F... +Compiling ygels.F... Compiling ygelss.F... Compiling ygtsv.F... Compiling ypftrf.F... @@ -91231,18 +91267,18 @@ Compiling jgetrf.F... Compiling jlacpy.F... Compiling ysfrk.F... -Compiling ysytrf.F... Compiling ysysv.F... +Compiling ysytrf.F... Compiling ysytrs.F... -Compiling ysymm.F... Compiling ysymv.F... +Compiling ysymm.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... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/64to32blas' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/64to32blas' @@ -94876,7 +94912,7 @@ converting tce_mrcc_ao2e.F to 32-bit integers for BLAS/LAPACK converting tce_subnxtask.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 32-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.3299651 +Could not open file: tce_mrcc_sublock.F.3916277 converting eaf_mrcc.F to 32-bit integers for BLAS/LAPACK converting tce_t3ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 32-bit integers for BLAS/LAPACK @@ -96011,10 +96047,10 @@ dh_md5sums dh_builddeb dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-10_amd64.deb'. -dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-10_all.deb'. -dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.3-10_amd64.deb'. -dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-10_all.deb'. dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.3-10_amd64.deb'. +dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-10_all.deb'. +dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.3-10_amd64.deb'. +dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-10_all.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-10_amd64.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-10_amd64.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.3-10_amd64.changes @@ -96023,12 +96059,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/1572361/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1572361/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/489827 and its subdirectories -I: Current time: Fri Sep 4 11:05:02 -12 2026 -I: pbuilder-time-stamp: 1788563102 +I: removing directory /srv/workspace/pbuilder/1572361 and its subdirectories +I: Current time: Sun Aug 3 08:36:52 +14 2025 +I: pbuilder-time-stamp: 1754159812