Diff of the two buildlogs: -- --- b1/build.log 2025-11-09 04:19:34.493139748 +0000 +++ b2/build.log 2025-11-09 06:31:16.742344041 +0000 @@ -1,7 +1,6 @@ -W: cgroups are not available on the host, not using them. I: pbuilder: network access will be disabled during build -I: Current time: Fri Dec 11 20:19:30 -12 2026 -I: pbuilder-time-stamp: 1797063570 +I: Current time: Sun Nov 9 18:19:46 +14 2025 +I: pbuilder-time-stamp: 1762661986 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -30,52 +29,85 @@ dpkg-source: info: applying detect_mpi.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/2663210/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/563737/tmp/hooks/D01_modify_environment starting +debug: Running on codethink04-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Nov 9 04:21 /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/563737/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/563737/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='arm64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="3" [2]="3" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.3.3(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 nocheck' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - 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='2663210' - PS1='# ' - PS2='> ' + INVOCATION_ID=307d46d33a3346b5b5084c57cc4f0110 + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=563737 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.SZUnlzQJ/pbuilderrc_nXkM --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.SZUnlzQJ/b1 --logfile b1/build.log nwchem_7.3.1-1.dsc' - SUDO_GID='109' - SUDO_HOME='/var/lib/jenkins' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/sbin/chroot' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.SZUnlzQJ/pbuilderrc_WC1P --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.SZUnlzQJ/b2 --logfile b2/build.log nwchem_7.3.1-1.dsc' + SUDO_GID=109 + SUDO_HOME=/var/lib/jenkins + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink03-arm64 6.12.48+deb13-cloud-arm64 #1 SMP Debian 6.12.48-1 (2025-09-20) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.12.48+deb13-cloud-arm64 #1 SMP Debian 6.12.48-1 (2025-09-20) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 10 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2663210/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 10 12:30 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/563737/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -288,7 +320,7 @@ Get: 139 http://deb.debian.org/debian unstable/main arm64 python3.13-dev arm64 3.13.9-1 [504 kB] Get: 140 http://deb.debian.org/debian unstable/main arm64 python3-dev arm64 3.13.7-1 [26.1 kB] Get: 141 http://deb.debian.org/debian unstable/main arm64 libscalapack-mpich-dev arm64 2.2.2-2 [11.4 kB] -Fetched 123 MB in 1s (176 MB/s) +Fetched 123 MB in 1s (236 MB/s) Preconfiguring packages ... Selecting previously unselected package libexpat1:arm64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19968 files and directories currently installed.) @@ -751,8 +783,8 @@ Setting up tzdata (2025b-5) ... Current default time zone: 'Etc/UTC' -Local time is now: Sat Dec 12 08:23:33 UTC 2026. -Universal Time is now: Sat Dec 12 08:23:33 UTC 2026. +Local time is now: Sun Nov 9 04:21:25 UTC 2025. +Universal Time is now: Sun Nov 9 04:21:25 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -898,7 +930,11 @@ Solving dependencies... 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/nwchem-7.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../nwchem_7.3.1-1_source.changes +I: user script /srv/workspace/pbuilder/563737/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/563737/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/nwchem-7.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../nwchem_7.3.1-1_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.3.1-1 dpkg-buildpackage: info: source distribution unstable @@ -921,25 +957,25 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -cp util_module_avail_F.begin ../util/util_module_avail.F -echo "# 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 sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +cp util_module_avail_F.begin ../util/util_module_avail.F +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h +echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h -echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h -echo corresponding to these libraries: >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h -echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo corresponding to these libraries: >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "CONFIG_LIBS = " >> nwchem_config.h +echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG @@ -9174,28 +9210,28 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -echo "# Request modules from user: pnnl" >> nwchem_config.h +cp util_module_avail_F.begin ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -cp util_module_avail_F.begin ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h +echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG +echo "CONFIG_LIBS = " >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG -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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG @@ -9210,30 +9246,30 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +cp util_module_avail_F.begin ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done +cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG +echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG -echo "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 The following directories are excluded from the build: >> NWCHEM_CONFIG -for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h echo "No extra configuration libraries were added " >> NWCHEM_CONFIG make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/config' make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src' @@ -9249,9 +9285,9 @@ ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64 -test -d /build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64 Making libraries in include make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/include' +test -d /build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64 ./util/util_nwchem_version.bash for dir in include basis geom inp input pstat rtdb task symmetry util perfm bq cons peigs_comm NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.3.1/build-openmpi/src/$dir ; \ @@ -10737,12 +10773,12 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/basis' Compiling basis.F... Compiling bas_contrib.F... -Compiling bas_input.F... Compiling bas_checksum.F... Compiling basisP.F... Compiling bas_blas.F... Compiling bas_blasP.F... Compiling bas_vec_info.F... +Compiling bas_input.F... bas_checksum.F:45:43: 44 | call checksum_update(ltob, bas_spherical(basis)) @@ -10788,15 +10824,15 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/geom' Compiling geom.F... Compiling geom_input.F... -Compiling geom_input2.F... Compiling geom_3d.F... +Compiling geom_input2.F... Compiling geom_2d.F... Compiling geom_1d.F... Compiling geom_numcore.F... Compiling geom_checksum.F... Compiling geom_print_ecce.F... -Compiling geom_fragment.F... Compiling geom_freeze.F... +Compiling geom_fragment.F... Compiling geom_getsym.F... geom_numcore.F:107:51: @@ -10823,6 +10859,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling geom_driver_utils.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/geom' geom_getsym.F:87:16: 87 | if (ncenter_before_auto .gt. ncenter) call errquit @@ -10833,23 +10870,6 @@ 27 | integer ncenter_before_auto | ^~~~~~~~~~~~~~~~~~~ note: 'ncenter_before_auto' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/geom' -geom_input.F:367:57: - - 253 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) - | 2 -...... - 367 | if (.not.rtdb_put(rtdb,'geom:istart',MT_INT,1,istart)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -geom_input.F:770:11: - - 730 | if (rtdb_get(rtdb, 'qcharge', MT_DBL, 1, qcharge)) then - | 2 -...... - 770 | D dont_verifygeom)) dont_verifygeom=.false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_driver_utils.F:173:10: 173 | if (err .gt. err1) then @@ -10890,6 +10910,22 @@ 36 | double precision err1, xmax, xmax1 | ^~~~~ note: 'xmax1' was declared here +geom_input.F:367:57: + + 253 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) + | 2 +...... + 367 | if (.not.rtdb_put(rtdb,'geom:istart',MT_INT,1,istart)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +geom_input.F:770:11: + + 730 | if (rtdb_get(rtdb, 'qcharge', MT_DBL, 1, qcharge)) then + | 2 +...... + 770 | D dont_verifygeom)) dont_verifygeom=.false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom.F:1108:11: 1104 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -10915,6 +10951,21 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling geom_hnd.F... +geom_hnd.F:4619:12: + + 4618 | 120 DO 260 NR=1,N2 + | 2 + 4619 | IK=IA(NR+1)+NR + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +geom_hnd.F:5053:40: + + 5053 | 20 if (parallel) call ga_brdcst(323, status, + | 1 +...... + 5132 | if (parallel) call ga_brdcst(32, a, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_input.F:4611:12: 4611 | IF(ATOMIC) WRITE(IW,*) 'THIS IS AN ATOM' @@ -10950,21 +11001,6 @@ 4506 | integer kat,k,JJC4,JJS4,jjc2,j,i | ^ note: 'k' was declared here -geom_hnd.F:4619:12: - - 4618 | 120 DO 260 NR=1,N2 - | 2 - 4619 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -geom_hnd.F:5053:40: - - 5053 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5132 | if (parallel) call ga_brdcst(32, a, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_input.F:4149:72: 4149 | return @@ -11086,8 +11122,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/input' Compiling input_parse.F... Compiling input_mem.F... -Compiling input_set.F... Compiling memory_input.F... +Compiling input_set.F... Compiling input_title.F... Compiling get_inp_file.F... Compiling memory_def.F... @@ -11100,6 +11136,14 @@ 173 | $ dbl_mb(i_values)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +input_mem.F:66:33: + + 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) + | 2 +...... + 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). input_set.F:153:21: 153 | if (.not. status) call errquit @@ -11110,14 +11154,6 @@ 17 | logical status ! accumulates return codes | ^~~~~~ note: 'status' was declared here -input_mem.F:66:33: - - 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) - | 2 -...... - 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/input' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwctask.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwctask.a input_parse.o input_mem.o memory_input.o input_set.o input_title.o get_inp_file.o memory_def.o speech_input.o @@ -11128,8 +11164,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/input' Making libraries in pstat make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/pstat' -Compiling pstat_term.F... Compiling pstat_init.F... +Compiling pstat_term.F... Compiling pstat_alloc.F... Compiling pstat_on.F... Compiling pstat_off.F... @@ -11146,21 +11182,15 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/pstat' Making libraries in rtdb make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rtdb' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rtdb' Making all in hdbm +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rtdb' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rtdb/hdbm' -Compiling rtdb.c... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rtdb/hdbm' Compiling rtdb_f2c.c... +Compiling rtdb.c... Compiling rtdb_seq.c... Compiling context.c... Compiling context_f2c.c... -rtdb.c:178:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] - 178 | char* fname) - | ~~~~~~^~~~~ -In file included from rtdb.c:4: -rtdb.h:145:38: note: previously declared as an array 'char[36]' - 145 | extern int rtdb_getfname(const int, char [36]); - | ^~~~~~~~~ context_f2c.c: In function 'context_get_': context_f2c.c:68:35: warning: passing argument 1 of 'string_to_fortchar' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 68 | int status = string_to_fortchar(string, len, tmp); @@ -11168,9 +11198,20 @@ context_f2c.c:39:37: note: expected 'char *' but argument is of type 'const char *' 39 | static int string_to_fortchar(char *f, int flen, char *buf) | ~~~~~~^ +rtdb.c:178:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] + 178 | char* fname) + | ~~~~~~^~~~~ +In file included from rtdb.c:4: +rtdb.h:145:38: note: previously declared as an array 'char[36]' + 145 | extern int rtdb_getfname(const int, char [36]); + | ^~~~~~~~~ rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] 1192 | char* fname) | ~~~~~~^~~~~ +In file included from rtdb_seq.c:42: +rtdb.h:166:42: note: previously declared as an array 'char[36]' + 166 | extern int rtdb_seq_getfname(const int, char [36]); + | ^~~~~~~~~ rtdb.c: In function 'rtdb_getfname': rtdb.c:218:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] 218 | return status; @@ -11178,10 +11219,6 @@ rtdb.c:180:7: note: 'status' declared here 180 | int status; | ^~~~~~ -In file included from rtdb_seq.c:42: -rtdb.h:166:42: note: previously declared as an array 'char[36]' - 166 | extern int rtdb_seq_getfname(const int, char [36]); - | ^~~~~~~~~ rtdb.c: In function 'rtdb_get': rtdb.c:375:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] 375 | return status; @@ -11189,7 +11226,6 @@ rtdb.c:336:7: note: 'status' declared here 336 | int status; | ^~~~~~ -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rtdb/hdbm' rtdb.c: In function 'rtdb_get_info': rtdb.c:418:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] 418 | return status; @@ -11242,29 +11278,37 @@ Compiling task_optimize.F... Compiling task_freq.F... Compiling task_hessian.F... -Compiling task_thermo.F... Compiling task_dynamics.F... +Compiling task_thermo.F... Compiling task_et.F... Compiling task_save_state.F... Compiling task.F... Compiling task_input.F... Compiling task_shell_input.F... -task_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: + + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 +...... + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11273,14 +11317,61 @@ 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_et.F:46:57: +task_hessian.F:246:53: - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 + 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) + | 2 ...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + 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_gradient.F:560:50: + + 320 | $ numerical)) numerical = .false. + | 2 +...... + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_gradient.F:66:57: + + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 1 +...... + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task.F:193:50: + + 193 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 +...... + 603 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling task_num_grad.F... +Compiling task_vscf.F... +task_hessian.F:302:72: + + 302 | end + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_hessian.F:166:15: + + 166 | logical status, ignore, numerical, analytic + | ^~~~~~ +note: 'status' was declared here +Compiling task_property.F... +Compiling task_dntmc.F... +Compiling task_bsse.F... task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11313,7 +11404,6 @@ 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_num_grad.F... task_energy.F:163:59: 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) @@ -11322,50 +11412,6 @@ 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_vscf.F... -Compiling task_property.F... -Compiling task_dntmc.F... -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.F:193:50: - - 193 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 -...... - 603 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling task_bsse.F... -task_gradient.F:560:50: - - 320 | $ numerical)) numerical = .false. - | 2 -...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_gradient.F:66:57: - - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_optimize.F:145:55: 87 | if (.not. rtdb_get(rtdb, 'opt:driver', mt_log, 1, ousedriver)) @@ -11374,16 +11420,14 @@ 145 | $ rtdb_get(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_hessian.F:302:72: - - 302 | end - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_hessian.F:166:15: +task_optimize.F:169:63: - 166 | logical status, ignore, numerical, analytic - | ^~~~~~ -note: 'status' was declared here + 125 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 169 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_dntmc.F:77:61: 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11392,15 +11436,8 @@ 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_optimize.F:169:63: - - 125 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 169 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling task_jefftce.F... +Compiling task_ncc.F... task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -11417,7 +11454,7 @@ 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_ncc.F... +Compiling task_rfcf.F... task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -11434,9 +11471,9 @@ 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_rfcf.F... Compiling task_gwmol.F... Compiling task_bsemol.F... +Compiling task_aoints.F... task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11445,7 +11482,23 @@ 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_aoints.F... +Compiling task_nadtrc.F... +task_gwmol.F:82:53: + + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_gwmol.F:131:58: + + 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_bsemol.F:80:53: 72 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -11462,23 +11515,32 @@ 129 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_nadtrc.F... -task_gwmol.F:82:53: +task_nadtrc.F:48:58: - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 + 28 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_gwmol.F:131:58: + 48 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_aoints.F:111:58: - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 41 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + 111 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_aoints.F:426:72: + + 426 | end + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_aoints.F:189:15: + + 189 | logical status + | ^~~~~~ +note: 'status' was declared here task_bsse.F:454:51: 439 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -11519,32 +11581,6 @@ 564 | if (.not. rtdb_put( rtdb, ctmp, mt_int ,nmon, mmon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_nadtrc.F:48:58: - - 28 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_aoints.F:111:58: - - 41 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 111 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_aoints.F:426:72: - - 426 | end - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_aoints.F:189:15: - - 189 | logical status - | ^~~~~~ -note: 'status' was declared here task_bsse.F:1597:72: 1597 | & j_mon_name(1:lenname) @@ -11568,15 +11604,16 @@ Compiling gensym.f... Compiling gensym_extra.F... Compiling sym_vec_sym.F... -Compiling mprint.f... Compiling ludcmp.F... +Compiling mprint.f... Compiling opprint.f... Compiling sym_put_geom.F... Compiling spgen.F... Compiling sym_map.F... -Compiling sym_apply_op.F... Compiling sym_nwc.F... +Compiling sym_apply_op.F... Compiling sym_get_cart.F... +Compiling sym_grp_name.F... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -11587,7 +11624,6 @@ 32 | integer iop,lgth,unitf,print_level,i,j | ^~~~ note: 'lgth' was declared here -Compiling sym_grp_name.F... Compiling sym_ap_cart.F... Compiling sym_cent_map.F... sym_vec_sym.F:99:25: @@ -11599,18 +11635,18 @@ Compiling sym_ops_get.F... Compiling sym_op_get.F... Compiling sym_pr_all.F... -gensym.f:314:10: - - 314 | isym=nops*3 - | ^~~~ -Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] 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... +gensym.f:314:10: + + 314 | isym=nops*3 + | ^~~~ +Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] +Compiling sym_op_clsfy.F... Compiling sym_bs_irrep.F... Compiling sym_op_type.F... Compiling sym_char_tab.F... @@ -11619,8 +11655,6 @@ Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... Compiling wrcell.F... -Compiling dctr.f... -Compiling sym_irrepname.F... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -11631,6 +11665,8 @@ 25 | integer class, op, ir, itrace, i | ^~~~~~ note: 'itrace' was declared here +Compiling dctr.f... +Compiling sym_irrepname.F... Compiling sym_abelian.F... Compiling sym_mol.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/symmetry' @@ -11642,8 +11678,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling sym_sym.F... -Compiling sym_mo_ap_op.F... Compiling sym_bas_op.F... +Compiling sym_mo_ap_op.F... Compiling sym_bs_ir_id.F... Compiling sym_sh_pair.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/symmetry' @@ -11657,9 +11693,9 @@ Making libraries in util make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util' Compiling output.f... +Compiling errquit.F... Compiling ffflush.F... Compiling print_center.F... -Compiling errquit.F... Compiling util_flush.F... Compiling util_sgroup.F... Compiling util_host.c... @@ -11674,8 +11710,6 @@ Compiling ga_orth_vec.F... Compiling ga_ran_fill.F... Compiling ga_mix.F... -Compiling ga_list.F... -Compiling ga_it_proj.F... ga_iter_diag.F:377:72: 377 | end @@ -11686,6 +11720,7 @@ 83 | logical converged | ^~~~~~~~~ note: 'converged' was declared here +Compiling ga_list.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -11694,9 +11729,10 @@ 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling ga_screen.F... +Compiling ga_it_proj.F... Compiling ga_get_diag.F... Compiling fortchar.c... +Compiling ga_screen.F... Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... @@ -11726,9 +11762,9 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling sread.F... -Compiling banner.f... Compiling swrite.F... Compiling util_print.F... +Compiling banner.f... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -11740,21 +11776,24 @@ Compiling util_module_avail.F... cp util_v_stub.F util_version.F Compiling util_nwchem_version.F... -Compiling util_nwchem_paper.F... Compiling util_ga_version.F... +Compiling util_nwchem_paper.F... Compiling util_nwchem_srcdir.F... -Compiling utilc_mpic2f.c... Compiling utilc_nwchem_srcdir.c... +Compiling utilc_mpic2f.c... Compiling util_mpic2f.F... Compiling mk_fit_xf.F... Compiling int_2c_ga.F... Compiling ma_solve.F... +Compiling ga_local_mdot.F... +Compiling util_cpusec.F... +Compiling util_wallsec.F... +Compiling gather.f... mk_fit_xf.F:95:10: 95 | If (Type .eq. 1) then | ^ Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -Compiling ga_local_mdot.F... mk_fit_xf.F:62:20: 62 | Integer NBF, Type, G_Tmp, G_S @@ -11770,19 +11809,10 @@ 61 | Logical Status, DoSplit | ^~~~~~~ note: 'dosplit' was declared here -Compiling util_cpusec.F... -Compiling util_wallsec.F... Compiling scatter.f... -Compiling gather.f... Compiling ga_trace_dg.F... Compiling lcopy.f... -Compiling util_io_unit.F... Compiling util_legal.F... -Compiling util_file_name.F... -Compiling util_speak.c... -Compiling util_rtdb_speak.F... -Compiling util_file_copy.c... -Compiling util_file_unlink.c... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -11791,9 +11821,24 @@ 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling util_file_name.F... +Compiling util_io_unit.F... +Compiling util_speak.c... +Compiling util_rtdb_speak.F... +Compiling util_file_unlink.c... +Compiling util_file_copy.c... Compiling util_system.c... +util_legal.F:339:16: + + 339 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) + | ^ +Warning: 'len_newchr' may be used uninitialized [-Wmaybe-uninitialized] +util_legal.F:320:15: + + 320 | integer len_newchr + | ^~~~~~~~~~ +note: 'len_newchr' was declared here Compiling util_sleep.c... -Compiling util_rtdb_state.F... util_system.c: In function 'util_system_': util_system.c:22:12: warning: unused variable 'Siginit' [-Wunused-variable] 22 | void (*Siginit)(); @@ -11801,8 +11846,8 @@ util_system.c:21:9: warning: unused variable 'i' [-Wunused-variable] 21 | int i; | ^ +Compiling util_rtdb_state.F... Compiling ecce_print.c... -Compiling util_random.F... util_file_copy.c: In function 'util_file_parallel_copy': util_file_copy.c:74:34: warning: unused variable 'msgbuf' [-Wunused-variable] 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; @@ -11810,20 +11855,11 @@ util_file_copy.c:74:22: warning: unused variable 'msgnread' [-Wunused-variable] 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ -util_legal.F:339:16: - - 339 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) - | ^ -Warning: 'len_newchr' may be used uninitialized [-Wmaybe-uninitialized] -util_legal.F:320:15: - - 320 | integer len_newchr - | ^~~~~~~~~~ -note: 'len_newchr' was declared here +Compiling util_random.F... Compiling util_job.F... Compiling util_getenv.F... -Compiling util_getarg.F... Compiling util_nwchemrc.F... +Compiling util_getarg.F... Compiling util_md.F... Compiling util_md_c.c... Compiling util_md_sockets.c... @@ -11836,6 +11872,7 @@ Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... +Compiling get_density.F... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11844,18 +11881,17 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling get_density.F... -Compiling moeig_read.F... -nw_inp_from_file.F:46:72: - - 46 | end - | ^ -Warning: '__result_nw_inp_from_characte' may be used uninitialized [-Wmaybe-uninitialized] -nw_inp_from_file.F:1:44: +movecs_ecce.F:122:38: - 1 | logical function nw_inp_from_character(rtdb, string) - | ^ -note: '__result_nw_inp_from_characte' was declared here + 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 moeig_read.F... +Compiling util_debug.c... +Compiling util_erf.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -11888,15 +11924,16 @@ 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) -movecs_ecce.F:122:38: +nw_inp_from_file.F:46:72: - 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_debug.c... + 46 | end + | ^ +Warning: '__result_nw_inp_from_characte' may be used uninitialized [-Wmaybe-uninitialized] +nw_inp_from_file.F:1:44: + + 1 | logical function nw_inp_from_character(rtdb, string) + | ^ +note: '__result_nw_inp_from_characte' was declared here bgj.F:399:60: 69 | & 1, itype)) then @@ -11905,9 +11942,9 @@ 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling util_erf.F... Compiling util_cflush.c... Compiling util_ascii_plot.F... +Compiling util_length_scale.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -11916,13 +11953,11 @@ 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 ga_it2.F... Compiling ma_print.F... Compiling freeze_input.F... Compiling ga_extra.F... -Compiling util_test.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -11931,12 +11966,14 @@ 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util_test.F... Compiling util_ga_test.F... Compiling util.c... Compiling util_patch_test.F... Compiling util_ndim_test.F... Compiling util_perf_test.F... Compiling util_test_lu.F... +Compiling util_test_eig.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -12017,7 +12054,6 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_test_eig.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -12084,30 +12120,22 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling util_dra_test.F... Compiling util_eaf_test.F... -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:18: +ga_extra.F:52:47: - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 + 44 | call ga_get(g_a, i, i, j, j, number, 1) + | 2 ...... - 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: + 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: - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 + 46 | call ga_put(g_a,i, i, j, j, number, 1) + | 2 ...... - 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)). + 54 | call ga_put(g_a,i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -12180,8 +12208,6 @@ 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)). -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -12214,22 +12240,32 @@ 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ga_extra.F:52:47: +Compiling util_sf_test.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)). +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)). +Compiling ga_lkain_2cpl3.F... Compiling util_io.F... Compiling util_xyz.F... Compiling util_ma.F... @@ -12300,8 +12336,8 @@ Compiling util_norm2.F... Compiling util_dpofa.F... Compiling util_dgedi.F... -Compiling util_checkmpirun.c... Compiling linux_cpu.c... +Compiling util_checkmpirun.c... Compiling linux_shift.F... Compiling linux_random.c... Compiling erfc.c... @@ -12331,6 +12367,54 @@ 824 | integer idim,i,j,k,l,m | ^ note: 'k' was declared here +/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include > dependencies +Compiling md5wrap.c... +Compiling md5.c... +md5.c: In function 'MD5Init': +md5.c:104:6: warning: old-style function definition [-Wold-style-definition] + 104 | void MD5Init (context) + | ^~~~~~~ +md5.c: In function 'MD5Update': +md5.c:120:6: warning: old-style function definition [-Wold-style-definition] + 120 | void MD5Update (context, input, inputLen) + | ^~~~~~~~~ +md5.c: In function 'MD5Final': +md5.c:162:6: warning: old-style function definition [-Wold-style-definition] + 162 | void MD5Final (digest, context) + | ^~~~~~~~ +md5.c: In function 'MD5Transform': +md5.c:191:13: warning: old-style function definition [-Wold-style-definition] + 191 | static void MD5Transform (state, block) + | ^~~~~~~~~~~~ +md5.c: In function 'Encode': +md5.c:284:13: warning: old-style function definition [-Wold-style-definition] + 284 | static void Encode (output, input, len) + | ^~~~~~ +md5.c: In function 'Decode': +md5.c:302:13: warning: old-style function definition [-Wold-style-definition] + 302 | static void Decode (output, input, len) + | ^~~~~~ +md5.c: In function 'MD5_memcpy': +md5.c:317:13: warning: old-style function definition [-Wold-style-definition] + 317 | static void MD5_memcpy (output, input, len) + | ^~~~~~~~~~ +md5.c: In function 'MD5_memset': +md5.c:330:13: warning: old-style function definition [-Wold-style-definition] + 330 | static void MD5_memset (output, value, len) + | ^~~~~~~~~~ +md5wrap.c: In function 'checksum_update': +md5wrap.c:61:25: warning: passing argument 2 of 'MD5Update' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] + 61 | MD5Update(&context, buf, (unsigned int) len); + | ^~~ +In file included from md5wrap.c:4: +md5.h:38:28: note: expected 'unsigned char *' but argument is of type 'const void *' + 38 | void MD5Update (MD5_CTX *, unsigned char *, unsigned int); + | ^~~~~~~~~~~~~~~ +md5wrap.c: At top level: +md5wrap.c:109:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] + 109 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) + | ^~~~~~~~~~~~~~~~~~~~~~ +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util/md5' ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -12381,65 +12465,15 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling md5wrap.c... -Compiling md5.c... -md5wrap.c: In function 'checksum_update': -md5wrap.c:61:25: warning: passing argument 2 of 'MD5Update' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 61 | MD5Update(&context, buf, (unsigned int) len); - | ^~~ -In file included from md5wrap.c:4: -md5.h:38:28: note: expected 'unsigned char *' but argument is of type 'const void *' - 38 | void MD5Update (MD5_CTX *, unsigned char *, unsigned int); - | ^~~~~~~~~~~~~~~ -md5wrap.c: At top level: -md5wrap.c:109:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] - 109 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) - | ^~~~~~~~~~~~~~~~~~~~~~ -md5.c: In function 'MD5Init': -md5.c:104:6: warning: old-style function definition [-Wold-style-definition] - 104 | void MD5Init (context) - | ^~~~~~~ -md5.c: In function 'MD5Update': -md5.c:120:6: warning: old-style function definition [-Wold-style-definition] - 120 | void MD5Update (context, input, inputLen) - | ^~~~~~~~~ -md5.c: In function 'MD5Final': -md5.c:162:6: warning: old-style function definition [-Wold-style-definition] - 162 | void MD5Final (digest, context) - | ^~~~~~~~ -md5.c: In function 'MD5Transform': -md5.c:191:13: warning: old-style function definition [-Wold-style-definition] - 191 | static void MD5Transform (state, block) - | ^~~~~~~~~~~~ -md5.c: In function 'Encode': -md5.c:284:13: warning: old-style function definition [-Wold-style-definition] - 284 | static void Encode (output, input, len) - | ^~~~~~ -md5.c: In function 'Decode': -md5.c:302:13: warning: old-style function definition [-Wold-style-definition] - 302 | static void Decode (output, input, len) - | ^~~~~~ -md5.c: In function 'MD5_memcpy': -md5.c:317:13: warning: old-style function definition [-Wold-style-definition] - 317 | static void MD5_memcpy (output, input, len) - | ^~~~~~~~~~ -md5.c: In function 'MD5_memset': -md5.c:330:13: warning: old-style function definition [-Wold-style-definition] - 330 | static void MD5_memset (output, value, len) - | ^~~~~~~~~~ -/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-16/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include > dependencies -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util/md5' Compiling ga_matpow.F... -Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling util_pack.F... -Compiling dabssum.F... -Compiling ifill.f... -Compiling dfill.F... Compiling dabsmax.F... +Compiling dfill.F... +Compiling dabssum.F... Compiling mabyte_fill.F... -Compiling ga_it_lsolve.F... +Compiling ifill.f... Compiling zfill.f... +Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... util_pack.F:134:28: @@ -12450,29 +12484,33 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). Compiling ga_orthog.F... +Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.3.1/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... -echo /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwcutil.a ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev | ^ Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util/md5' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util/md5' -Compiling ga_asymmetr.c... ga_it_lsolve.F:77:31: 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^~~~~~~~~~ note: 'rnorm_prev' was declared here +Compiling util_memcpy.c... +Compiling ga_accback.c... +echo /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwcutil.a +Compiling ga_asymmetr.c... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util/md5' Compiling util_gnxtval.c... Compiling nxtask.F... +Compiling util_mirror.F... +Compiling ga_copy_dz.F... ga_accback.c: In function 'ga_access_callback_release_': ga_accback.c:43:6: warning: old-style function definition [-Wold-style-definition] 43 | void ga_access_callback_release_(g_a, ilo, ihi, jlo, jhi, @@ -12481,8 +12519,6 @@ ga_accback.c:78:6: warning: old-style function definition [-Wold-style-definition] 78 | void nga_access_callback_release_(g_a, ilo, ihi, | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling util_mirror.F... -Compiling ga_copy_dz.F... Compiling dgami.f... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... @@ -12496,12 +12532,7 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -Compiling util_sillysort.F... 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... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -12510,6 +12541,11 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling util_sillysort.F... +Compiling util_talker.c... +Compiling icopy.f... +Compiling dsum.f... +Compiling dgefa.f... Compiling zsum.f... util_talker.c: In function 'util_talker_': util_talker.c:88:76: warning: '%s' directive output may be truncated writing up to 255 bytes into a region of size 99 [-Wformat-truncation=] @@ -12622,18 +12658,10 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/cons' Compiling cons_input.F... Compiling cons.F... -Compiling cons_springs.F... Compiling cons_utils.F... -Compiling cons_data.F... +Compiling cons_springs.F... Compiling cons_rtdb.F... -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling cons_data.F... cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then @@ -12650,6 +12678,14 @@ 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cons.F:564:20: + + 564 | > mt_int,1,nfa) + | 1 +...... + 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) @@ -12725,11 +12761,14 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/api' Compiling cando_sp.F... Compiling exact_mem.F... -Compiling int_1cg.F... Compiling exactd_mem.F... +Compiling int_1cg.F... Compiling int_1e3ov.F... Compiling int_1estv.F... Compiling int_2e2c.F... +Compiling int_2e3c.F... +Compiling int_acc.F... +Compiling int_canon.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -12737,8 +12776,7 @@ :10:0: note: this is the location of the previous definition -Compiling int_2e3c.F... -Compiling int_acc.F... +Compiling int_chk_init.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -12746,9 +12784,7 @@ :10:0: note: this is the location of the previous definition -Compiling int_canon.F... Compiling int_chk_sh.F... -Compiling int_chk_init.F... Compiling int_func_c.F... Compiling int_init.F... Compiling int_l1e3ov.F... @@ -12757,8 +12793,8 @@ Compiling int_l1eke.F... Compiling int_l1eov.F... Compiling int_l1epe.F... -Compiling int_l2e2c.F... Compiling int_l2e3c.F... +Compiling int_l2e2c.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -12783,6 +12819,17 @@ Compiling int_pgen1e.F... Compiling int_projpole.F... Compiling int_term.F... +int_projpole.F:168:72: + + 168 | if (Li.eq.-1) i_gen = i_gen_save + | ^ +Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] +int_projpole.F:88:15: + + 88 | integer i_gen_save + | ^~~~~~~~~~ +note: 'i_gen_save' was declared here +Compiling intd_1eh1.F... int_mpole.F:315:72: 315 | if (Li.eq.-1) i_gen = i_gen_save @@ -12803,24 +12850,15 @@ 103 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here -Compiling intd_1eh1.F... Compiling intd_1eov.F... -int_projpole.F:168:72: - - 168 | if (Li.eq.-1) i_gen = i_gen_save - | ^ -Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] -int_projpole.F:88:15: - - 88 | integer i_gen_save - | ^~~~~~~~~~ -note: 'i_gen_save' was declared here Compiling intd_1eke.F... Compiling int_1er.F... -Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... +Compiling intd_2e2c.F... Compiling intd_init.F... +Compiling intd_1e3ov.F... +Compiling intbd_init4c.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -12829,8 +12867,6 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intd_1e3ov.F... -Compiling intbd_init4c.F... intd_2e4c.F:286:21: 286 | call ycopy(3,0.0d00,0,roff,1) @@ -12847,17 +12883,8 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intbdd_init4c.F... Compiling intbd_2e4c.F... -Compiling intbdd_2e4c.F... +Compiling intbdd_init4c.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -12874,8 +12901,19 @@ 293 | call ycopy((3*nint_s),0.0d00,0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... Compiling intdd_1eh1.F... +Compiling intdd_2e2c.F... +Compiling intdd_1eov.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)). intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -12884,10 +12922,8 @@ 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_1eov.F... -Compiling intdd_2e2c.F... -Compiling intdd_2e3c.F... Compiling intdd_2e4c.F... +Compiling intdd_2e3c.F... Compiling intdd_init.F... Compiling intp_1eke.F... Compiling intp_1eov.F... @@ -12907,6 +12943,9 @@ Compiling intp_2e3ct.F... Compiling intp_mpolel.F... Compiling intp_txyz.F... +Compiling intpd_1e1cpe.F... +Compiling intpd_1eke.F... +Compiling intpd_1eov.F... intp_mpole.F:203:72: 203 | if (Li.eq.-1) i_gen = i_gen_save @@ -12927,6 +12966,7 @@ 83 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here +Compiling intpd_1epe.F... intp_mpolel.F:202:10: 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then @@ -12937,16 +12977,12 @@ 121 | integer l_int, ij_int, ij_int_x, num_int | ^~~~~~~ note: 'num_int' declared here -Compiling intpd_1e1cpe.F... -Compiling intpd_1eke.F... -Compiling intpd_1eov.F... -Compiling intpd_1epe.F... Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... -Compiling intd_1eso.F... Compiling intso_1e.F... +Compiling intd_1eso.F... Compiling int_1epvpe.F... Compiling int_1epxvpe.F... Compiling int_vstat1e.F... @@ -12958,19 +12994,19 @@ Compiling int_giaos10.F... Compiling int_giaotv10.F... Compiling int_giaobq10.F... -Compiling int_giao_2e.F... Compiling int_pso.F... +Compiling int_giao_2e.F... Compiling int_dso.F... Compiling int_ops.F... Compiling intd_1epot.F... Compiling intd_1epot_cosmo.F... Compiling int_veloc.F... -Compiling int_angmom.F... Compiling int_giaos100.F... +Compiling int_angmom.F... Compiling cosmo_screen.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/api' -Compiling int_hf1sp.F... Compiling int_l2e4c.F... +Compiling int_hf1sp.F... Compiling intb_init4c.F... Compiling intb_2e4c.F... Compiling int_2e4c.F... @@ -12993,14 +13029,19 @@ Compiling hf3mkr.f... Compiling hf3pot.F... Compiling defNxyz.F... -Compiling hf1.F... Compiling getNxyz.F... Compiling matchNxyz.F... +Compiling hf1.F... Compiling hf1mke3.f... Compiling hf1mkr.f... -Compiling hf2.F... Compiling hf1set3.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 @@ -13011,11 +13052,6 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^~~ note: 'npp' declared here -Compiling hf2oi.f... -Compiling hf3OIs.f... -Compiling hfabc.f... -Compiling hfctr3.f... -Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... Compiling hfmke.F... @@ -13027,8 +13063,8 @@ Compiling hfreord_pq.f... Compiling hf1_tran.F... Compiling hf1_er.F... -Compiling hfnai_er.F... Compiling case_impl.F... +Compiling hfnai_er.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/int' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/int' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwints.lock @@ -13054,10 +13090,10 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_norm.F... -Compiling nmcoef.F... Compiling int_norm_2c.F... -Compiling int_spcart.F... +Compiling nmcoef.F... Compiling int_chk_sum.F... +Compiling int_spcart.F... Compiling nmcoef2c.F... int_spcart.F:824:39: @@ -13197,8 +13233,8 @@ Compiling sinfo.F... Compiling sp0000.F... Compiling sp0001.F... -Compiling sp0011.F... Compiling sp0101.F... +Compiling sp0011.F... Compiling tabgen.f... Compiling sp0111.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/ints_sp' @@ -13218,17 +13254,17 @@ Compiling hfderi.F... Compiling hfdkei.F... Compiling hfdnai.f... +Compiling hfefi.f... Compiling hf2d_2a.F... Compiling hf2d_2b.F... Compiling hf2d_2a2b.F... +Compiling hf2d_3a.F... Compiling hf2d_3a2b.F... hf1d.F:50:38: 50 | & O2I,KEI,NAI,canAB,dryrun,W0,maxW0, | 1 Warning: Rank mismatch in argument 'w0' at (1) (rank-1 and scalar) -Compiling hf2d_3a.F... -Compiling hfefi.f... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... Compiling hf2PRtoAB.f... @@ -13267,8 +13303,8 @@ Compiling cshneg.f... Compiling d_datlog.F... Compiling spec_calcint.F... -Compiling memoha.F... Compiling spec_destiny.F... +Compiling memoha.F... big_service.F:805:72: 805 | s=zero @@ -13284,11 +13320,6 @@ 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'ncshell' 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) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -13534,46 +13565,6 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: - - 141 | * bl(indxx),lni*lnj,lnk*lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: - - 168 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: - - 180 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: - - 195 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: - - 219 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: - - 251 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: - - 299 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: - - 341 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -13819,116 +13810,16 @@ 1459 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: +assemblx.F:1438:72: - 893 | * isbl_size,isbl_point) + 1438 | * bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:893:72: 893 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: - - 1241 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: - - 1241 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1438:72: - - 1438 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1456:72: 1456 | * bl(indx), ijenx,klenx) @@ -13939,11 +13830,21 @@ 1473 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' 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) assemblx.F:1491:72: 1491 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: + + 897 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1506:72: 1506 | * bl(indx),ij3b,kl3b) @@ -13954,11 +13855,11 @@ 1519 | * bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: +spec_calcint.F:897:72: - 84 | * bl(nblock1),nbl1,nbl2,nbl4) + 897 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1531:72: 1531 | * bl(indx)) @@ -13994,6 +13895,11 @@ 1604 | * lci,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: + + 1793 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1615:72: 1615 | * lcj,lckl,bl(indx)) @@ -14004,11 +13910,36 @@ 1626 | * lcij,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: + + 1793 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: + + 1815 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: + + 1815 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) @@ -14034,11 +13965,31 @@ 715 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) assemblx.F:733:72: 733 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) assemblx.F:733:72: 733 | * bl(idx2),bl(indx), ijenx,klenx) @@ -14059,16 +14010,36 @@ 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'idx1' 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) assemblx.F:761:72: 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +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) assemblx.F:773:72: 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +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) assemblx.F:773:72: 773 | * bl(idx1),bl(idx2),bl(indx)) @@ -14079,11 +14050,21 @@ 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' 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) assemblx.F:785:72: 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +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) assemblx.F:785:72: 785 | * bl(idx1),bl(idx2),bl(indx)) @@ -14094,6 +14075,11 @@ 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) @@ -14234,6 +14220,56 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 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) +amshift.F:141:72: + + 141 | * bl(indxx),lni*lnj,lnk*lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: + + 168 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: + + 180 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: + + 195 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: + + 219 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: + + 251 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: + + 299 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:84:72: + + 84 | * bl(nblock1),nbl1,nbl2,nbl4) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) spec_block.F:94:72: 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) @@ -14321,50 +14357,11 @@ Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) Compiling precalc2.F... Compiling prepint.F... -texas_face.F:1064:72: - - 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) 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) -Compiling lab_reorder.F... precalc2.F:42:72: 42 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -14440,10 +14437,90 @@ 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... +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 shells.F... Compiling time.f... +precalc2.F:1623:72: + + 1623 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1524:19: + + 1524 | est_ip=1.0d0 + | ^~~~~~ +note: 'est_ip' was declared here +precalc2.F:1621:72: + + 1621 | fctsp= abs( est_is*est_jp ) + | ^ +Warning: 'est_is' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1523:19: + + 1523 | est_is=csi + | ^~~~~~ +note: 'est_is' was declared here +precalc2.F:1623:72: + + 1623 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1549:19: + + 1549 | est_jp=1.0d0 + | ^~~~~~ +note: 'est_jp' was declared here +precalc2.F:1628:72: + + 1628 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1606:20: + + 1606 | factab=abs( est_is*est_js ) + | ^~~~~~ +note: 'factab' was declared here Compiling zeroint.F... +Compiling missing.f... zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -14544,7 +14621,6 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -Compiling missing.f... Compiling texas_stubs.F... texas_stubs.F:7:0: @@ -14555,7 +14631,6 @@ note: this is the location of the previous definition Compiling uniq_pairs.F... Compiling transfor.F... -Compiling gencon.f... uniq_pairs.F:73:72: 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) @@ -14576,6 +14651,7 @@ 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +Compiling gencon.f... gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -14592,49 +14668,79 @@ | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) Compiling derivat.F... -precalc2.F:1623:72: +Compiling convert.f... +Compiling test_calc2.f... +spec_destiny.F:341:72: - 1623 | fctpp= abs( est_ip*est_jp ) + 341 | icfx(integ_n0)=iix(1) | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1524:19: +Warning: 'MEM[(integer(kind=8)[4] *)&iix][0]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: - 1524 | est_ip=1.0d0 - | ^~~~~~ -note: 'est_ip' was declared here -precalc2.F:1621:72: + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][0]' was declared here +spec_destiny.F:342:72: - 1621 | fctsp= abs( est_is*est_jp ) + 342 | jcfx(integ_n0)=iix(2) | ^ -Warning: 'est_is' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1523:19: +Warning: 'MEM[(integer(kind=8)[4] *)&iix][1]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: - 1523 | est_is=csi + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][1]' was declared here +spec_destiny.F:343:72: + + 343 | kcfx(integ_n0)=iix(3) + | ^ +Warning: 'MEM[(integer(kind=8)[4] *)&iix][2]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: + + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][2]' was declared here +spec_destiny.F:344:72: + + 344 | lcfx(integ_n0)=iix(4) + | ^ +Warning: 'MEM[(integer(kind=8)[4] *)&iix][3]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: + + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +Compiling screened_op.F... +precalc2.F:579:72: + + 579 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:488:19: + + 488 | est_ip=1.d0 | ^~~~~~ -note: 'est_is' was declared here -precalc2.F:1623:72: +note: 'est_ip' was declared here +precalc2.F:579:72: - 1623 | fctpp= abs( est_ip*est_jp ) + 579 | fctpp= abs( est_ip*est_jp ) | ^ Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1549:19: +precalc2.F:517:19: - 1549 | est_jp=1.0d0 + 517 | est_jp=1.d0 | ^~~~~~ note: 'est_jp' was declared here -precalc2.F:1628:72: +precalc2.F:584:72: - 1628 | factab=factab*contrij + 584 | factab=factab*contrij | ^ Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1606:20: +precalc2.F:562:20: - 1606 | factab=abs( est_is*est_js ) + 562 | factab=abs( est_is*est_js ) | ^~~~~~ note: 'factab' was declared here -Compiling convert.f... -Compiling test_calc2.f... -Compiling screened_op.F... Compiling trobsa.F... trobsa.F:292:72: @@ -14666,76 +14772,6 @@ 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:488:19: - - 488 | est_ip=1.d0 - | ^~~~~~ -note: 'est_ip' was declared here -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:19: - - 517 | est_jp=1.d0 - | ^~~~~~ -note: 'est_jp' was declared here -precalc2.F:584:72: - - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:20: - - 562 | factab=abs( est_is*est_js ) - | ^~~~~~ -note: 'factab' was declared here -spec_destiny.F:341:72: - - 341 | icfx(integ_n0)=iix(1) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][0]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][0]' was declared here -spec_destiny.F:342:72: - - 342 | jcfx(integ_n0)=iix(2) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][1]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][1]' was declared here -spec_destiny.F:343:72: - - 343 | kcfx(integ_n0)=iix(3) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][2]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][2]' was declared here -spec_destiny.F:344:72: - - 344 | lcfx(integ_n0)=iix(4) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][3]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here spec_destiny.F:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -14890,17 +14926,17 @@ | ^~~~~~~~~~ note: 'n_zeta_c_e' was declared here Compiling ecp_3j_prod.f... -Compiling ecp_angrad.f... Compiling ecp_angint.f... +Compiling ecp_angrad.f... Compiling ecp_bess_asy.F... Compiling ecp_bess_pow.f... Compiling ecp_bessel.f... Compiling ecp_c2slower.f... Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... -Compiling ecp_contract.f... Compiling ecp_cart_xpd.F... Compiling ecp_cstrans.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) @@ -14921,9 +14957,9 @@ | ^~ 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_init_c2s.F... Compiling ecp_int1.F... Compiling ecp_int2.F... Compiling ecp_integral.F... @@ -14937,8 +14973,8 @@ Compiling ecp_so_ang.F... Compiling ecp_t1_Q0asy.F... Compiling ecp_t1_Q0int.F... -Compiling ecp_t1_Q0pow.F... Compiling ecp_t1_Q1asy.F... +Compiling ecp_t1_Q0pow.F... Compiling ecp_t1_Q1int.F... Compiling ecp_t1_Q1pow.F... Compiling ecp_t1_Q2int.F... @@ -14950,15 +14986,14 @@ Compiling ecp_t2_p1pow.F... Compiling ecp_up_k.f... Compiling ecp_local0.F... -Compiling ecp_local2.F... Compiling ecp_local1.F... +Compiling ecp_local2.F... Compiling ecp_locint1.F... Compiling ecp_skipint.F... -Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3int.F... +Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q4int.F... -Compiling ecp_t2_init3.f... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -14969,6 +15004,7 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^~~~~~ note: 'prefac' was declared here +Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... Compiling ecp_t2_p4pow.F... @@ -14999,21 +15035,18 @@ Compiling hnd_1emem.F... Compiling hnd_init.F... Compiling hnd_set_acc.F... +Compiling hnd_stvint.F... Compiling hnd_sxyz.F... Compiling hnd_txyz.F... Compiling hnd_initd.F... -Compiling hnd_stvint.F... Compiling hnd_d1emem.F... Compiling hnd_stvintd.F... Compiling hnd_dderij.F... -Compiling hnd_sd_ij.F... -Compiling hnd_tvd_ij.F... hnd_sxyz.F:18:51: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^~ Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_ddtxyz.F... hnd_sxyz.F:18:55: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -15024,6 +15057,9 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^~ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_sd_ij.F... +Compiling hnd_tvd_ij.F... +Compiling hnd_ddtxyz.F... Compiling hnd_hlf_ij.F... Compiling hnd_dervxyz.F... Compiling hnd_initdd.F... @@ -15145,8 +15181,8 @@ Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... -Compiling hnd_jkwrys.F... Compiling hnd_giaxyz.F... +Compiling hnd_jkwrys.F... Compiling hnd_spdgia.F... Compiling hnd_pso.F... Compiling hnd_ops.F... @@ -15175,9 +15211,9 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/rel' Compiling int_rel_init.F... Compiling rel_input.F... +Compiling modelpotential_input.F... Compiling set_modelpotential_params.F... Compiling get_modelpotential_params.F... -Compiling modelpotential_input.F... Compiling calc_modelpotential.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/rel' rel_input.F:80:64: @@ -15195,21 +15231,21 @@ Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... +Compiling rel_SSLL.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_SSLL.F... rel_onel.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space Compiling rel_SSSS.F... Compiling rel_init_con.F... -Compiling dmd_input.F... Compiling zora_input.F... -Compiling rel_oneld.F... +Compiling dmd_input.F... Compiling x2c_input.F... +Compiling rel_oneld.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -15219,6 +15255,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space Compiling rel_oneld_cosmo.F... +Compiling rel_2e4cd_sf.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -15227,7 +15264,6 @@ 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... @@ -15253,11 +15289,6 @@ Compiling int_pxvp_ga.F... Compiling int_1edkso_ga.F... Compiling bas_create_uncont.F... -int_1edk_ga.F:193:13: - - 193 | info = ga_cholesky('L',tempg_a,-1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) dk_input.F:110:61: 108 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) @@ -15271,6 +15302,11 @@ 181 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) +int_1edk_ga.F:193:13: + + 193 | info = ga_cholesky('L',tempg_a,-1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/dk' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/dk' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwints.lock @@ -15296,11 +15332,13 @@ Compiling outpud.F... Compiling teigd.F... Compiling atomd.F... -Compiling jacod.F... Compiling denmad.F... +Compiling jacod.F... Compiling pdfded.F... Compiling tracd.F... Compiling cmergd.F... +Compiling densid.F... +Compiling densid_z.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -15309,13 +15347,8 @@ 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... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -15326,14 +15359,17 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^~ note: 'tt' was declared here +Compiling trafsd.F... +Compiling creded.F... +Compiling square.F... Compiling tramad.F... Compiling datoms.F... Compiling guess_mem.F... Compiling starcd.F... Compiling writel.F... Compiling printbasis.F... -Compiling atscf_ecp.F... Compiling atscf_atscf.F... +Compiling atscf_ecp.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/atomscf' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/atomscf' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libguess.lock @@ -15355,17 +15391,8 @@ Compiling scf.F... Compiling scf_input.F... Compiling schwarz_init.F... -scf_lindep.F:69:51: - - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 -...... - 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling vectors_inp.F... Compiling int_1e_ga.F... -Compiling schwarz_pr.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -15398,6 +15425,17 @@ 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling schwarz_pr.F... +scf_lindep.F:69:51: + + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 2 +...... + 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ga_orth_mos.F... +Compiling schwarz_tidy.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -15406,7 +15444,6 @@ 193 | & cam_omega)) cam_omega=0.d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling ga_orth_mos.F... scf.F:307:56: 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) @@ -15415,10 +15452,9 @@ 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 schwarz_tidy.F... Compiling int2e_balance.F... -Compiling vectors.F... Compiling scf_sym_scr.F... +Compiling vectors.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... Compiling matrix_exp.F... @@ -15452,20 +15488,9 @@ 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 movecs_lock.F... Compiling fock_2e.F... Compiling fock_2e_et.F... -Compiling fock_2e_a.F... -Compiling print_aoints.F... -movecs_lock.F:77:26: - - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 -...... - 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_b.F... +Compiling movecs_lock.F... int_1e_ga.F:727:72: 727 | ocache=ocache_save @@ -15476,6 +15501,7 @@ 646 | logical ocache_save | ^~~~~~~~~~~ note: 'ocache_save' was declared here +Compiling fock_2e_a.F... int_1e_ga.F:444:72: 444 | ocache=ocache_save @@ -15534,6 +15560,16 @@ 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) +movecs_lock.F:77:26: + + 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) + | 2 +...... + 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling print_aoints.F... +Compiling fock_2e_b.F... Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... @@ -15640,16 +15676,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf_precon.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_shift.F... -Compiling rohf_step.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -15658,6 +15685,8 @@ 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling rohf_step.F... +Compiling rohf_rotate.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -15706,51 +15735,15 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_rotate.F... Compiling scf_get_info.F... -Compiling rohf_hscale.F... -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... -Compiling rohf_fock.F... -Compiling rohf_fock2g.F... -Compiling scf_movecs.F... -rohf_fock.F:256:25: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 256 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... -rohf_fock.F:256:46: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 256 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_fock.F:270:25: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 270 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_fock.F:270:46: +rohf_wrap.F:209:58: - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 + 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 ...... - 270 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_hessv2.F... -Compiling rohf_dens.F... -Compiling movecs_phase.F... + 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)). vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -15783,6 +15776,7 @@ 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) +Compiling rohf_hscale.F... vectors.F:851:22: 575 | call ga_inquire(g_vecs, type, dim1, dim2) @@ -15807,6 +15801,14 @@ 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling fock_2e_file.F... +Compiling rohf_hxx.F... +Compiling rohf_fock.F... +Compiling rohf_fock2g.F... +Compiling scf_movecs.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... scf_get_info.F:363:58: 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) @@ -15815,6 +15817,39 @@ 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_dens.F... +rohf_fock.F:256:25: + + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 +...... + 256 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_fock.F:256:46: + + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 +...... + 256 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_fock.F:270:25: + + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 +...... + 270 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_fock.F:270:46: + + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 +...... + 270 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -15823,7 +15858,11 @@ 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling movecs_phase.F... Compiling riscf_fock.F... +Compiling riscf_init.F... +Compiling riscf_list.F... +Compiling riscf_tidy.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -15936,17 +15975,11 @@ 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_init.F... -Compiling riscf_list.F... -Compiling riscf_tidy.F... Compiling riscf_trans.F... Compiling do_riscf.F... Compiling riscf_dovecs.F... Compiling rohf_scat.F... Compiling uhf.F... -Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -15955,6 +15988,15 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... +riscf_list.F:101:40: + + 101 | logical function riscf_del_3c_ints (handle) + | ^ +Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] +Compiling print_integ_list.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -15995,14 +16037,10 @@ 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_list.F:101:40: - - 101 | logical function riscf_del_3c_ints (handle) - | ^ -Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] -Compiling print_integ_list.F... Compiling print_1eints.F... Compiling riscf_square.F... +Compiling riscf_io.F... +Compiling movecs_pr_anal.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -16011,105 +16049,23 @@ 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... Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.F... -Compiling int_dip_ga.F... -uhf.F:2011:31: - - 429 | call movecs_fix_phase(g_movecs) - | 2 -...... - 2011 | call movecs_fix_phase(g_u) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1697:11: - - 361 | if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf)) - | 2 -...... - 1697 | $ max_precond_sub)) max_precond_sub = 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -uhf.F:813:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 813 | call ga_print(g_a_dens) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:814:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 814 | call ga_print(g_b_dens) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1005:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1005 | call ga_print(g_a_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1006:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1006 | call ga_print(g_a_exch) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1218:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1218 | call ga_print(g_a_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1219:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1219 | call ga_print(g_b_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1230:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1230 | call ga_print(cuhf_g_falpha) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1231:23: +vectors.F:997:72: - 397 | call ga_print(g_movecs) - | 2 -...... - 1231 | call ga_print(cuhf_g_fbeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1592:32: + 997 | end + | ^ +Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] +vectors.F:873:39: - 397 | call ga_print(g_movecs) - | 2 -...... - 1592 | if (odebug) call ga_print(g_grad) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_xc.F... + 873 | logical function movecs_converged(rtdb, basis, scftype, filename) + | ^ +note: '__result_movecs_converged' was declared here +Compiling movecs_frag.F... +Compiling localize.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -16131,9 +16087,9 @@ 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) +Compiling int_dip_ga.F... +Compiling fock_xc.F... Compiling fock_xc_dm3d.F... -Compiling fock_j_fit.F... -Compiling rohf_jkfac.F... fock_xc.F:119:54: 104 | & calc_type)) then @@ -16184,6 +16140,9 @@ 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... fock_xc_dm3d.F:121:54: 106 | & calc_type)) then @@ -16197,30 +16156,97 @@ 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 uhf_jkfac.F... -fock_xc_dm3d.F:297:72: - - 297 | do i=1,dims(1) - | ^ -Warning: 'dims' may be used uninitialized [-Wmaybe-uninitialized] Compiling rohf_hessv3.F... -fock_xc_dm3d.F:64:15: +Compiling fock_2e_cam.F... +uhf.F:2011:31: - 64 | integer dims(3),chunk(3) - | ^~~~~~~ -note: 'dims' declared here -fock_xc_dm3d.F:292:72: + 429 | call movecs_fix_phase(g_movecs) + | 2 +...... + 2011 | call movecs_fix_phase(g_u) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling ga_get2eri.F... +uhf.F:1697:11: - 292 | g_dens(1)=g_dens_save(1) - | ^ -Warning: 'g_dens_save[0]' may be used uninitialized [-Wmaybe-uninitialized] -fock_xc_dm3d.F:75:25: + 361 | if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf)) + | 2 +...... + 1697 | $ max_precond_sub)) max_precond_sub = 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +uhf.F:813:23: - 75 | integer g_dens_3d,g_dens_save(2) - | ^~~~~~~~~~~~~~ -note: 'g_dens_save[0]' was declared here -Compiling fock_2e_cam.F... -Compiling ga_get2eri.F... + 397 | call ga_print(g_movecs) + | 2 +...... + 813 | call ga_print(g_a_dens) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:814:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 814 | call ga_print(g_b_dens) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1005:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1005 | call ga_print(g_a_coul) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1006:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1006 | call ga_print(g_a_exch) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1218:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1218 | call ga_print(g_a_coul) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1219:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1219 | call ga_print(g_b_coul) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1230:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1230 | call ga_print(cuhf_g_falpha) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1231:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1231 | call ga_print(cuhf_g_fbeta) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1592:32: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1592 | if (odebug) call ga_print(g_grad) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) localize.F:58:24: 58 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -16299,14 +16325,30 @@ 863 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:862:54: +Compiling scf_frozemb.F... +Compiling print_integrals.F... +fock_xc_dm3d.F:297:72: - 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) + 297 | do i=1,dims(1) + | ^ +Warning: 'dims' may be used uninitialized [-Wmaybe-uninitialized] +fock_xc_dm3d.F:64:15: + + 64 | integer dims(3),chunk(3) + | ^~~~~~~ +note: 'dims' declared here +fock_xc_dm3d.F:292:72: + + 292 | g_dens(1)=g_dens_save(1) + | ^ +Warning: 'g_dens_save[0]' may be used uninitialized [-Wmaybe-uninitialized] +fock_xc_dm3d.F:75:25: + + 75 | integer g_dens_3d,g_dens_save(2) + | ^~~~~~~~~~~~~~ +note: 'g_dens_save[0]' was declared here +Compiling rohf_hessv2_ext.F... +Compiling rohf_hessv3_ext.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -16355,7 +16397,14 @@ 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling scf_frozemb.F... +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) @@ -16401,46 +16450,33 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -Compiling print_integrals.F... -Compiling rohf_hessv2_ext.F... -vectors.F:997:72: - - 997 | end - | ^ -Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] -vectors.F:873:39: - - 873 | logical function movecs_converged(rtdb, basis, scftype, filename) - | ^ -note: '__result_movecs_converged' was declared here -Compiling rohf_hessv3_ext.F... Compiling uhf_hessv2_ext.F... Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... rohf_hessv2_ext.F:102:72: 102 | chunk(1) = dims(1) | ^ Warning: 'dims' is used uninitialized [-Wuninitialized] -Compiling cosmo_fock.F... rohf_hessv2_ext.F:53:15: 53 | integer dims(3),chunk(3), | ^~~~~~~ note: 'dims' declared here +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/ddscf' +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/ddscf/fast' scf_dump_evp_input.F:74:72: 74 | & action="write",status="replace") | ^ Warning: 'funit' may be used uninitialized [-Wmaybe-uninitialized] -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/ddscf' scf_dump_evp_input.F:18:18: 18 | integer :: funit | ^~~~~ note: 'funit' declared here -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/ddscf/fast' rohf_hessv3_ext.F:88:11: 88 | & g_movecs, @@ -16451,17 +16487,29 @@ 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/ddscf/fast' Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... Compiling fock_labscal.F... Compiling fock_2e_c.F... +Compiling fock_scale.F... Compiling fock_densc.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/ddscf/fast' Compiling schwarz_atom.F... -Compiling fock_scale.F... Compiling comp4_ext.F... +uhf_hessv2_ext.F:3800:72: + + 3800 | chunk(1) = dims(1) + | ^ +Warning: 'dims' is used uninitialized [-Wuninitialized] +uhf_hessv2_ext.F:3759:15: + + 3759 | & dims(3),chunk(3) + | ^~~~~~~ +note: 'dims' declared here 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, @@ -16482,16 +16530,14 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) -Compiling int2e_file.F... -Compiling ao_replicated.F... -uhf_hessv2_ext.F:3800:72: +uhf_hessv2_ext.F:2458:72: - 3800 | chunk(1) = dims(1) + 2458 | chunk(1) = dims(1) | ^ Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:3759:15: +uhf_hessv2_ext.F:2418:15: - 3759 | & dims(3),chunk(3) + 2418 | & dims(3),chunk(3) | ^~~~~~~ note: 'dims' declared here ao_replicated.F:988:72: @@ -16514,55 +16560,24 @@ 916 | integer ilo, ihi, inprim, ingen, itype | ^~~ note: 'ihi' declared here -uhf_hessv2_ext.F:2458:72: +uhf_hessv2_ext.F:343:72: - 2458 | chunk(1) = dims(1) + 343 | chunk(1) = dims(1) | ^ Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:2418:15: +uhf_hessv2_ext.F:303:15: - 2418 | & dims(3),chunk(3) + 303 | & dims(3),chunk(3) | ^~~~~~~ note: 'dims' declared here Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... Compiling anlfit.F... -Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... -solver.F:1030:15: - - 1029 | do j = 0,lmax - | 2 - 1030 | yp(j,i) = yy - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1031:15: - - 1029 | do j = 0,lmax - | 2 - 1030 | yp(j,i) = yy - 1031 | zp(j,i) = zz - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1055:34: - - 1054 | do j = 0, lmax - | 2 - 1055 | yf(j) = yf(j) + yp(j,l)*f(l,m) - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1060:46: - - 1058 | do k = 0,lmax - | 2 - 1059 | do j = 0,lmax - 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +Compiling cart_trans.F... Compiling vsint.F... -Compiling pot_shell.F... vsint.F:999:72: 999 | n4=n5 @@ -16573,6 +16588,7 @@ 999 | n4=n5 | ^ note: 'n5' was declared here +Compiling pot_shell.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -16599,16 +16615,36 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^~~~ note: 'ptwo' was declared here -uhf_hessv2_ext.F:343:72: +solver.F:1030:15: - 343 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:303:15: + 1029 | do j = 0,lmax + | 2 + 1030 | yp(j,i) = yy + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +solver.F:1031:15: - 303 | & dims(3),chunk(3) - | ^~~~~~~ -note: 'dims' declared here + 1029 | do j = 0,lmax + | 2 + 1030 | yp(j,i) = yy + 1031 | zp(j,i) = zz + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +solver.F:1055:34: + + 1054 | do j = 0, lmax + | 2 + 1055 | yf(j) = yf(j) + yp(j,l)*f(l,m) + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +solver.F:1060:46: + + 1058 | do k = 0,lmax + | 2 + 1059 | do j = 0,lmax + 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) anlfit.F:615:72: 615 | D(1)=PTWO @@ -16621,6 +16657,7 @@ note: 'ptwo' was declared here Compiling fastj_direct.F... Compiling fastj_range.f... +Compiling newfmm.F... fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -16631,7 +16668,6 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^~~~~~~ note: 'potgrid' was declared here -Compiling newfmm.F... Compiling potential.F... Compiling sint.F... newfmm.F:1152:26: @@ -16660,6 +16696,7 @@ 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) +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/ddscf' pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -16670,37 +16707,6 @@ 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^~~~~ note: 'start' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/ddscf' -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:36: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'xo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'yo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:40: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'yo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:44: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'zo' was declared here fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -16761,6 +16767,36 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:36: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^~ +note: 'xo' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'yo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:40: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^~ +note: 'yo' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:44: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^~ +note: 'zo' was declared here solver.F:99:72: 99 | $ write(6,15) etime(tt) - start @@ -16794,8 +16830,8 @@ Compiling grad1.F... Compiling scf_gradient.F... Compiling grad_dens.F... -Compiling ga_reorder.F... Compiling grad_inp.F... +Compiling ga_reorder.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/gradients' grad_inp.F:45:62: @@ -16813,8 +16849,8 @@ 240 | have_symrot=rtdb_get(rtdb, 'geom:symrot', MT_DBL, 9, rot) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling grad_getdens.F... Compiling grad2.F... +Compiling grad_getdens.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/gradients' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/gradients' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libgradients.lock @@ -16836,31 +16872,7 @@ Compiling moints_mp2.F... Compiling moints_stats.F... Compiling moints_full.F... -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)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/moints' -moints_mp2.F:167:54: - - 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 2 -...... - 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -16893,6 +16905,30 @@ 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) +moints_mp2.F:167:54: + + 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + | 2 +...... + 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +mointdriver.F:96:28: + + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 +...... + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +direct_mp2.F:118:58: + + 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -16923,11 +16959,11 @@ | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) Compiling moints_cutil.c... -Compiling moints_2x.F... Compiling moints_aodisk.F... +Compiling moints_2x.F... Compiling moints_6x.F... -Compiling moints_semi.F... Compiling moints_aux2.F... +Compiling moints_semi.F... moints_aodisk.F:1719:22: 1719 | if (.not.(sprs_verify(llen,klen,itmp(1), @@ -17057,9 +17093,9 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/moints' Making libraries in nwdft make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft' +Compiling nwdft.F... Making all in include make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/include' -Compiling nwdft.F... nwdft.F:224:57: 171 | if (rtdb_get(rtdb,'dyall_mod_dir',mt_log,1,dyall_mod_dir)) then @@ -17090,6 +17126,22 @@ 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +cdft_inp.F:71:54: + + 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) + | 2 +...... + 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cdft_inp.F:89:53: + + 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) + | 2 +...... + 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) @@ -17114,22 +17166,6 @@ 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cdft_inp.F:71:54: - - 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cdft_inp.F:89:53: - - 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) - | 2 -...... - 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). grid_inp.F:144:60: 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) @@ -17138,22 +17174,22 @@ 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)). -dft_rdinput.F:99:52: +occup_input.F:196:52: - 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 99 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, rcharge))then + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 + 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) + 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_rdinput.F:209:23: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +occup_input.F:199:23: - 110 | & mt_log, 1, nodamping)) - | 2 + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 ...... - 209 | & mt_int, 1, iterations)) + 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -17210,22 +17246,22 @@ 928 | if (.not.rtdb_put(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -occup_input.F:196:52: +dft_rdinput.F:99:52: - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 - 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) - 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) + 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 99 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, rcharge))then | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -occup_input.F:199:23: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_rdinput.F:209:23: - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 + 110 | & mt_log, 1, nodamping)) + | 2 ...... - 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) + 209 | & mt_int, 1, iterations)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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)) @@ -17268,12 +17304,11 @@ Compiling dft_scfutil.F... Compiling dft_symbr.F... Compiling dft_pstat.F... -Compiling dft_canorg.F... Compiling fukui.F... +Compiling dft_canorg.F... Compiling dft_dump_info.F... Compiling dft_diagn.F... Compiling dft_fant.F... -Compiling dft_printinfo.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -17282,22 +17317,6 @@ 125 | $ rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dft_main0d.F:118:59: - - 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) - | 2 -...... - 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_main0d.F:193:51: - - 131 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then - | 2 -...... - 193 | if(.not.rtdb_get(rtdb,'zora:cutoff',mt_dbl,1,zoracutoff)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_fockbld.F:392:39: 293 | if (.not.ga_duplicate(g_focks(1),g_cosmo,'cosmo')) @@ -17338,27 +17357,24 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_fock_efield.F... -dft_diagn.F:170:72: - - 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 - | ^ -Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] -dft_diagn.F:53:24: +Compiling dft_printinfo.F... +dft_main0d.F:118:59: - 53 | double precision time1,time2 - | ^~~~~ -note: 'time1' was declared here -dft_canorg.F:221:53: + 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) + | 2 +...... + 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_main0d.F:193:51: - 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. - | 2 + 131 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then + | 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... + 193 | if(.not.rtdb_get(rtdb,'zora:cutoff',mt_dbl,1,zoracutoff)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling dft_fock_efield.F... dft_fockbld.F:207:72: 207 | & time2_ke-time1_ke @@ -17404,6 +17420,14 @@ 109 | & 1, 1, nbf_ao, 1, 1) | 1 Warning: More actual than formal arguments in procedure call at (1) +dft_canorg.F:221:53: + + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 +...... + 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_scfutil.F:153:58: 151 | & frac_occ )) frac_occ=.false. @@ -17412,16 +17436,9 @@ 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_frac_mo.F... +Compiling dft_nwmolden.F... Compiling dft_spinflip.F... -Compiling dft_quickguess.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_scf.F:278:43: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -17430,14 +17447,6 @@ 278 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_nwmolden.F:98:30: - - 57 | call ga_brdcst(2020, io_res, inntsize, 0) - | 2 -...... - 98 | call ga_brdcst(1984, eval, ispin, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_scf.F:406:7: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -17534,7 +17543,33 @@ 2449 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/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_diagn.F:170:72: + + 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 + | ^ +Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] +dft_diagn.F:53:24: + + 53 | double precision time1,time2 + | ^~~~~ +note: 'time1' was declared here +Compiling dft_quickguess.F... +dft_nwmolden.F:98:30: + + 57 | call ga_brdcst(2020, io_res, inntsize, 0) + | 2 +...... + 98 | call ga_brdcst(1984, eval, ispin, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_canorg.F:468:72: 468 | dft_nonzvecs=max(noc,dft_nonzvecs) @@ -17545,6 +17580,7 @@ 412 | integer function dft_nonzvecs(g_vecs,nbf,noc) | ^ note: '__result_dft_nonzvecs' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/scf_dft' dft_scf.F:1576:13: 1576 | if(lvan) then @@ -17580,10 +17616,10 @@ Compiling dft_invdiag.F... Compiling dft_mxovl.F... Compiling dft_mxspin_ovlp.F... -Compiling dft_scfcvg.F... Compiling dft_s2_value.F... -Compiling diis_bsolve.F... +Compiling dft_scfcvg.F... Compiling diis_bld12.F... +Compiling diis_bsolve.F... Compiling diis_core.F... Compiling diis_driver.F... Compiling diis_hamwgt.F... @@ -17628,6 +17664,13 @@ Compiling dft_cg_info.F... Compiling dft_cg_guess.F... Compiling dft_cg_solve.F... +Compiling dft_get_conv_info.F... +Compiling dft_roks_energy.F... +Compiling dft_roks_fock.F... +Compiling dft_roks_hessv_2e.F... +Compiling dft_roks_hessv.F... +Compiling dft_roks_nr_solve.F... +Compiling dft_roks_hessv_xx.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -17636,14 +17679,14 @@ 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)). -Compiling dft_roks_energy.F... -Compiling dft_roks_fock.F... -Compiling dft_get_conv_info.F... -Compiling dft_roks_hessv_2e.F... -Compiling dft_roks_hessv.F... -Compiling dft_roks_hessv_xx.F... -Compiling dft_roks_nr_solve.F... -Compiling dft_roks_search_precond.F... +dft_roks_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 @@ -17652,58 +17695,20 @@ 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_roks_search_precond.F... Compiling dft_roks_step_energy.F... -dft_roks_hessv_2e.F:265:72: - - 265 | & time2_2e-time1_2e - | ^ -Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:24: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_2e' was declared here -dft_roks_hessv_2e.F:265:72: - - 265 | & time2_2e-time1_2e - | ^ -Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:34: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_2e' was declared here -dft_roks_hessv_2e.F:371:72: - - 371 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:44: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_xc' was declared here -dft_roks_hessv_2e.F:371:72: - - 371 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:54: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_xc' was declared here Compiling dft_uks_energy.F... -dft_roks_energy.F:108:45: +Compiling dft_uks_hessv.F... +Compiling dft_uks_hessv_2e.F... +Compiling dft_uks_nr_solve.F... +dft_cg_solve.F:120:11: - 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 2 ...... - 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling dft_uks_hessv_2e.F... -Compiling dft_uks_hessv.F... + 120 | & ssmear))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_roks_fock.F:385:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -17744,26 +17749,47 @@ 451 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_roks_nr_solve.F:292:72: +Compiling dft_uks_search_precond.F... +dft_roks_hessv_2e.F:265:72: - 292 | & time2_rot-time1_rot + 265 | & time2_2e-time1_2e | ^ -Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:24: +Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:24: - 58 | double precision time1_rot, time2_rot - | ^~~~~~~~~ -note: 'time1_rot' was declared here -dft_roks_nr_solve.F:292:72: + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time1_2e' was declared here +dft_roks_hessv_2e.F:265:72: - 292 | & time2_rot-time1_rot + 265 | & time2_2e-time1_2e | ^ -Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:35: +Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:34: - 58 | double precision time1_rot, time2_rot - | ^~~~~~~~~ -note: 'time2_rot' was declared here + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time2_2e' was declared here +dft_roks_hessv_2e.F:371:72: + + 371 | & time2_xc-time1_xc + | ^ +Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:44: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time1_xc' was declared here +dft_roks_hessv_2e.F:371:72: + + 371 | & time2_xc-time1_xc + | ^ +Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:54: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time2_xc' was declared here dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -17788,11 +17814,39 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_roks_nr_solve.F:292:72: + + 292 | & time2_rot-time1_rot + | ^ +Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_nr_solve.F:58:24: + + 58 | double precision time1_rot, time2_rot + | ^~~~~~~~~ +note: 'time1_rot' was declared here +dft_roks_nr_solve.F:292:72: + + 292 | & time2_rot-time1_rot + | ^ +Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_nr_solve.F:58:35: + + 58 | double precision time1_rot, time2_rot + | ^~~~~~~~~ +note: 'time2_rot' was declared here dft_roks_fock.F:436:72: 436 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] +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:110:24: 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc @@ -17828,25 +17882,27 @@ 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here -dft_uks_energy.F:331:49: +Compiling dft_uks_step_energy.F... +dft_uks_nr_solve.F:199:72: - 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)). -Compiling dft_uks_nr_solve.F... -Compiling dft_uks_search_precond.F... -dft_cg_solve.F:120:11: + 199 | & time2_rot-time1_rot + | ^ +Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_nr_solve.F:46:24: - 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_step_energy.F... + 46 | double precision time1_rot, time2_rot + | ^~~~~~~~~ +note: 'time1_rot' was declared here +dft_uks_nr_solve.F:199:72: + + 199 | & time2_rot-time1_rot + | ^ +Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_nr_solve.F:46:35: + + 46 | double precision time1_rot, time2_rot + | ^~~~~~~~~ +note: 'time2_rot' was declared here dft_uks_energy.F:251:72: 251 | & time2_2e-time1_2e @@ -17887,26 +17943,6 @@ 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:24: - - 46 | double precision time1_rot, time2_rot - | ^~~~~~~~~ -note: 'time1_rot' was declared here -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:35: - - 46 | double precision time1_rot, time2_rot - | ^~~~~~~~~ -note: 'time2_rot' was declared here dft_uks_hessv_2e.F:204:72: 204 | & time2_2e-time1_2e @@ -17956,69 +17992,26 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/scf_dft_cg' Making all in so_dft make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/so_dft' -Compiling dft_scf_so.F... Compiling dft_densmso.F... +Compiling dft_scf_so.F... Compiling dft_mxovlso.F... Compiling grad_force_so.F... Compiling dft_gradients_so.F... -Compiling grad_dens_so.F... -Compiling grad1_so.F... Compiling vectors_so.F... +Compiling grad_dens_so.F... Compiling diis_driver_so.F... +Compiling grad1_so.F... Compiling diis_bsolve_so.F... Compiling diis_bld12_so.F... Compiling diis_core_so.F... -Compiling diis_hamwgt_so.F... -Compiling diis_refvec_so.F... -Compiling movecs_anal_so.F... -dft_scf_so.F:311:37: +grad_force_so.F:269:63: - 305 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 311 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) - | 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)). -dft_scf_so.F:708:60: - - 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 708 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf_so.F:1289:48: - - 1254 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) - | 2 -...... - 1289 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf_so.F:1886:32: - - 1884 | call ecce_print1 ('iteration counter', mt_int, iter, 1) - | 2 - 1885 | call ecce_print1 ('iterative total energy difference', - 1886 | & mt_dbl, -etold+etnew, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf_so.F:2316:53: - - 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 2316 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf_so.F:2341:53: - - 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 2341 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -18035,7 +18028,11 @@ 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling diis_hamwgt_so.F... +Compiling diis_refvec_so.F... +Compiling movecs_anal_so.F... Compiling getv_coul.F... +Compiling getv_exch0.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -18100,18 +18097,58 @@ 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... -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_exchX.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... +dft_scf_so.F:311:37: + + 305 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 311 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_scf_so.F:708:60: + + 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 708 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_scf_so.F:1289:48: + + 1254 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) + | 2 +...... + 1289 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_scf_so.F:1886:32: + + 1884 | call ecce_print1 ('iteration counter', mt_int, iter, 1) + | 2 + 1885 | call ecce_print1 ('iterative total energy difference', + 1886 | & mt_dbl, -etold+etnew, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_scf_so.F:2316:53: + + 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 2316 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_scf_so.F:2341:53: + + 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 2341 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling getv_dftxc.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -18128,13 +18165,14 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling getv_dftxc.F... Compiling sym_mo_adapt_so.F... Compiling sym_char_tab_so.F... Compiling 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... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -18142,7 +18180,7 @@ 436 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ga_orthog_so.F... +Compiling grad_dens_so2.F... sym_mo_adapt_so.F:343:18: 343 | if(i1 .eq. pair)i1 = i2 @@ -18163,11 +18201,10 @@ 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair | ^~ note: 'i2' was declared here -Compiling grad_dens_so2.F... -Compiling sym_op_cname_so.F... Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... Compiling xc_exso.F... +Compiling getv_coul_cd.F... vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -18192,7 +18229,6 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling getv_coul_cd.F... dft_scf_so.F:1760:72: 1760 | ihigh = nfilled + nmo_fon + nmo_fon2 @@ -18320,18 +18356,16 @@ | ^~~~~~~~~ Compiling xc_eval_basis.F... Compiling a_dist.F... -Compiling eumac.F... Compiling qdist.F... +Compiling eumac.F... Compiling scat_mat.F... Compiling setACmat.F... Compiling xc_becke88.F... Compiling xc_dirac.F... Compiling xc_bnl.F... -Compiling xc_dirac_screened.F... Compiling xc_fitv.F... +Compiling xc_dirac_screened.F... Compiling xc_hfexch.F... -Compiling xc_lebedev.F... -Compiling xc_lyp88.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -18340,6 +18374,8 @@ 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_lebedev.F... +Compiling xc_lyp88.F... Compiling xc_perdew86.F... Compiling xc_perdew91.F... Compiling xc_pw91lda.F... @@ -18353,6 +18389,7 @@ Compiling xc_vwn_4.F... Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... +Compiling xc_fd.F... xc_eval_fnl.F:2063:29: 2063 | & 0d0, .false., 0d0, @@ -18363,7 +18400,6 @@ 2063 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_fd.F... Compiling xc_pbe96.F... Compiling xc_hcth.F... Compiling xc_xpbe96.F... @@ -18374,6 +18410,7 @@ 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 @@ -18414,11 +18451,12 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^~~~~ note: 'nlfac' was declared here -Compiling xc_xmpw91.F... Compiling xc_xpkzb99.F... Compiling xc_cpkzb99.F... Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... +Compiling xc_oep.F... +Compiling xc_ctpss03.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -18459,8 +18497,6 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^~~~~ note: 'nlfac' was declared here -Compiling xc_ctpss03.F... -Compiling xc_oep.F... Compiling xc_sic_pert.F... Compiling xc_sic.F... Compiling localize_sic.F... @@ -18470,14 +18506,101 @@ Compiling xc_replicated.F... Compiling xc_ft97.F... Compiling xc_lb94.F... -Compiling xc_cs00.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... +xc_pbe96.F:1420:72: + + 1420 | Ec = Ec+nepsc*qwght(n)*fac + | ^ +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:24: + + 30 | double precision fac, facl + | ^~~ +note: 'fac' was declared here +xc_pbe96.F:934:13: + + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:25: + + 24 | integer ipol, nq, id_cpbe + | ^~~~~~~ +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: + + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:15: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^~~~ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: + + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:21: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^~~~~ +note: 'nlfac' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:43: + + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + | ^~~~~~~~~ +note: 'dfatnumda' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:32: + + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + | ^~~~~~~~~ +note: 'dfatnumdt' was declared here +xc_pbe96.F:1085:72: + + 1085 | fAtden3 = fAtden2*fAtden + | ^ +Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:124:24: + + 124 | double precision fAtden2 + | ^~~~~~~ +note: 'fatden2' was declared here +xc_pbe96.F:137:24: + + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^~~~~~~~~~~ +Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:1181:72: + + 1181 | B (fAtden4) + | ^ +Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:37: + + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^~~~~~~~~~~~ +note: 'd2fatnumdtda' was declared here +Compiling xc_cvs98.F... +Compiling xc_xm06.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -18588,7 +18711,6 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^~~ note: 'at9' was declared here -Compiling xc_cvs98.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -18629,93 +18751,8 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^~~~ note: 'sss4' was declared here -Compiling xc_xm06.F... -xc_pbe96.F:1420:72: - - 1420 | Ec = Ec+nepsc*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:24: - - 30 | double precision fac, facl - | ^~~ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:25: - - 24 | integer ipol, nq, id_cpbe - | ^~~~~~~ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:15: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^~~~ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:21: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^~~~~ -note: 'nlfac' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:43: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^~~~~~~~~ -note: 'dfatnumda' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:32: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^~~~~~~~~ -note: 'dfatnumdt' was declared here -xc_pbe96.F:1085:72: - - 1085 | fAtden3 = fAtden2*fAtden - | ^ -Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:124:24: - - 124 | double precision fAtden2 - | ^~~~~~~ -note: 'fatden2' was declared here -xc_pbe96.F:137:24: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^~~~~~~~~~~ -Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:1181:72: - - 1181 | B (fAtden4) - | ^ -Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:37: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^~~~~~~~~~~~ -note: 'd2fatnumdtda' was declared here Compiling xc_cm06.F... +Compiling xc_spbe96.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -18756,7 +18793,6 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^~~~~ note: 'sopp4' was declared here -Compiling xc_spbe96.F... Compiling xc_kt1.F... Compiling xc_ssbD_1.F... Compiling xc_s12x.F... @@ -18766,8 +18802,8 @@ Compiling xc_camxpbe96.F... Compiling xc_camxlsd.F... Compiling xc_xwpbe.F... -Compiling hse08fx.F... Compiling xc_xsogga.F... +Compiling hse08fx.F... Compiling xc_xmvs15.F... Compiling xc_xm11.F... Compiling xc_xmn12.F... @@ -18885,9 +18921,6 @@ 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 @@ -18896,9 +18929,11 @@ 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_cscan.F... +Compiling xc_xscan.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 @@ -19014,6 +19049,9 @@ 211 | CC33 = -2.41834D+00 | ^~~~ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] +Compiling ts_pc.F... +Compiling xc_xncap.F... +Compiling xc_xr2scan.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -19169,8 +19207,6 @@ 159 | double precision dadp,dadg,dadt,dadr | ^~~~ note: 'dadt' was declared here -Compiling xc_xncap.F... -Compiling xc_xr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -19232,7 +19268,6 @@ | ^~~~~~~~ note: 'dalphadt' was declared here Compiling xc_xr2scanl.F... -Compiling xc_cr2scan.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -19258,9 +19293,10 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^~~~~ Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_cr2scan.F... Compiling xc_cr2scanl.F... -Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... +Compiling xc_hcth_extra.F... Compiling xc_tabcd_adft.F... Compiling xc_vdw_main.F... Compiling xc_vdw_util.F... @@ -19290,8 +19326,8 @@ Compiling ga_chol_seq.F... Compiling ga_inv_seq.F... Compiling dft_invio.F... -Compiling dft_save_mats.F... Compiling dft_print_mats.F... +Compiling dft_save_mats.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/util' dft_print_mats.F:85:27: @@ -19304,12 +19340,12 @@ Compiling dft_gather.F... Compiling dft_header.F... Compiling dft_mpole.F... -Compiling dft_scatter.F... Compiling dft_tstamp.F... -Compiling get_col.F... +Compiling dft_scatter.F... Compiling dft_pstrace.F... -Compiling nbf_to_mbf.F... +Compiling get_col.F... Compiling movecs_log.F... +Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... Compiling dft_frozemb_fde.F... Compiling int_1e_fde.F... @@ -19317,22 +19353,6 @@ Compiling dft_utilmap.F... Compiling dft_genutils.F... Compiling dft_cholinv.F... -dft_genutils.F:125:28: - - 36 | call ga_check_handle (g_a, - | 2 -...... - 125 | call ga_check_handle (g_a, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_genutils.F:128:23: - - 39 | call ga_inquire (g_a, dtype, n1, n2) - | 2 -...... - 128 | call ga_inquire (g_a, dtype, n1, n2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_frozemb_fde.F:238:20: 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then @@ -19354,6 +19374,22 @@ 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +dft_genutils.F:125:28: + + 36 | call ga_check_handle (g_a, + | 2 +...... + 125 | call ga_check_handle (g_a, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_genutils.F:128:23: + + 39 | call ga_inquire (g_a, dtype, n1, n2) + | 2 +...... + 128 | call ga_inquire (g_a, dtype, n1, n2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_utilmap.F:125:72: 125 | A (get_lo(3).le.get_hi(3)) @@ -19391,8 +19427,8 @@ Compiling grid_atom_type_info.F... Compiling grid_setquad.F... Compiling grid_setrad.F... -Compiling grid_invariant.F... Compiling grid_setang.F... +Compiling grid_invariant.F... Compiling grid_list.F... Compiling grid_setspac_params.F... Compiling grid_acc_def.F... @@ -19404,41 +19440,6 @@ 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)). -grid_update_rtdb.F:33:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_update_rtdb.F:36:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -19495,10 +19496,43 @@ 33 | & r4, RR, q1 | ^~ note: 'r4' was declared here +Compiling grid_memory.F... +Compiling grid_update_rtdb.F... +grid_acc_def.F:336:57: + + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_acc_def.F:598:56: + + 420 | & job_grid_acc)) + | 2 +...... + 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling grid_tasks.F... +grid_update_rtdb.F:33:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_update_rtdb.F:36:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling grid_gen_pts.F... Compiling grid_setspac.F... -Compiling grid_neighb.F... -Compiling grid_cleanup.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -19523,10 +19557,15 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling grid_neighb.F... +Compiling grid_cleanup.F... Compiling grid_gaussq.F... -Compiling grid_init.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-7.3.1/build-openmpi/src/nwdft/grid' grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -19535,9 +19574,6 @@ 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_xcfit.F... -Compiling dftg_loop.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/grid' grid_checks.F:66:72: 66 | iangquad=iag_old @@ -19552,11 +19588,11 @@ Compiling grid_sphere.F... Compiling grid_ssw.F... Compiling grid_sswold.F... +Compiling grid_signf.F... Compiling grid_beckew.F... Compiling grid_quadvw.F... -Compiling grid_signf.F... -Compiling grid_quadvw1.F... Compiling grid_bucket.F... +Compiling grid_quadvw1.F... Compiling grid_utils.F... Compiling grid_sympts.F... Compiling grid_qpts.F... @@ -19573,7 +19609,6 @@ Compiling grid_quadv0b.F... Compiling grid_quadvc.F... Compiling grid_file.F... -Compiling grid_eaf.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -19584,6 +19619,7 @@ 36 | double precision ass,distnc,distnn,wsum | ^~~ note: 'ass' was declared here +Compiling grid_eaf.F... grid_quadv0.F:477:48: 218 | & pname//'could not open grid file',0,DISK_ERR) @@ -19624,14 +19660,6 @@ 302 | & bas_cent_info_fde, bas_cset_info_fde) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:302:30: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -19688,6 +19716,14 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -19788,18 +19824,28 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/grid' Making all in dftgrad make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/dftgrad' -Compiling dftg_getxc.F... Compiling dft_grad_top.F... +Compiling dftg_getxc.F... +Compiling dft_gradients.F... Compiling grad_dft.F... Compiling dftg_getcden.F... Compiling dftg_getxden.F... -Compiling dft_gradients.F... +Compiling dftg_gridpart.F... Compiling dftg_gridv0a.F... Compiling dftg_gridv0.F... -Compiling dftg_gridpart.F... Compiling dftg_gridv0b.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/dftgrad' Compiling dftg_griddo.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/dftgrad' +dftg_getxc.F:218:72: + + 218 | tol_rho = tol_rho_scf + | ^ +Warning: 'tol_rho_scf' may be used uninitialized [-Wmaybe-uninitialized] +dftg_getxc.F:50:24: + + 50 | double precision tol_rho_scf ! store scf tol_rho before hack + | ^~~~~~~~~~~ +note: 'tol_rho_scf' was declared here dftg_gridv0a.F:147:56: 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) @@ -19831,16 +19877,6 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) -dftg_getxc.F:218:72: - - 218 | tol_rho = tol_rho_scf - | ^ -Warning: 'tol_rho_scf' may be used uninitialized [-Wmaybe-uninitialized] -dftg_getxc.F:50:24: - - 50 | double precision tol_rho_scf ! store scf tol_rho before hack - | ^~~~~~~~~~~ -note: 'tol_rho_scf' was declared here dftg_gridv0b.F:332:22: 294 | & natoms, 1,1,1, @@ -19893,11 +19929,11 @@ Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... Compiling dint_block_j.F... +Compiling j_nucder_gen.F... Compiling dftg_beckew.F... Compiling dftg_wderiv.F... -Compiling dftg_gridssw.F... -Compiling j_nucder_gen.F... Compiling dftg_gridsswold.F... +Compiling dftg_gridssw.F... Compiling dftg_signf.F... Compiling dftg_quadv0b_adft.F... dftg_grad2.F:35:45: @@ -19946,13 +19982,17 @@ Making all in lr_tddft make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/lr_tddft' Compiling tddft_energy.F... -Compiling tddft_init.F... Compiling tddft_input.F... +Compiling tddft_init.F... Compiling tddft_memory.F... Compiling tddft_iguess.F... Compiling tddft_dump.F... Compiling tddft_davidson.F... Compiling tddft_transfm.F... +Compiling tddft_contract.F... +Compiling tddft_epsilon.F... +Compiling tddft_diagon.F... +Compiling tddft_subspace.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -19969,10 +20009,6 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_contract.F... -Compiling tddft_epsilon.F... -Compiling tddft_subspace.F... -Compiling tddft_diagon.F... tddft_iguess.F:172:64: 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) @@ -19981,22 +20017,14 @@ 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_energy.F:163:54: - - 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_energy.F:308:56: +tddft_davidson.F:262:51: - 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) - | 2 + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 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)). + 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20069,14 +20097,22 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_davidson.F:262:51: +tddft_energy.F:163:54: - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 + 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 ...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_energy.F:308:56: + + 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) + | 2 +...... + 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling tddft_residual.F... Compiling tddft_analysis.F... Compiling tddft_dftinit.F... @@ -20094,7 +20130,6 @@ 253 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_oscstr.F... tddft_analysis.F:1882:53: 1552 | + 1,osc_str)) then @@ -20119,10 +20154,12 @@ 1909 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_oscstr.F... Compiling tddft_checkpoint.F... Compiling tddft_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... +Compiling tddft_lanczos.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -20131,7 +20168,6 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_lanczos.F... Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... tddft_lanczos.F:144:10: @@ -20150,6 +20186,9 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_prod_v.F... +Compiling tddft_basis.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/lr_tddft' tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -20166,8 +20205,6 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_basis.F... -Compiling tddft_prod_v.F... tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -20176,7 +20213,6 @@ 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/lr_tddft' tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -20210,8 +20246,14 @@ Compiling tddft_grad_init.F... Compiling tddft_grad_input.F... Compiling tddft_grad_finalize.F... -Compiling tddft_grad_ints.F... Compiling tddft_grad_print_info.F... +Compiling tddft_grad_ints.F... +Compiling tddft_grad_print_header.F... +Compiling tddft_grad_e.F... +Compiling tddft_grad_root_e.F... +Compiling tddft_grad_mo.F... +Compiling tddft_grad_xy.F... +Compiling tddft_grad_load_mo.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -20236,11 +20278,6 @@ 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_print_header.F... -Compiling tddft_grad_e.F... -Compiling tddft_grad_root_e.F... -Compiling tddft_grad_mo.F... -Compiling tddft_grad_xy.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -20249,7 +20286,12 @@ 45 | & 1,solve_thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tddft_grad_load_mo.F... +Compiling tddft_grad_load_xy.F... +Compiling tddft_grad_tp.F... +Compiling tddft_grad_compute_t.F... +Compiling tddft_grad_r.F... +Compiling tddft_grad_compute_r.F... +Compiling tddft_grad_trans_mo2ao.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -20274,17 +20316,10 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_load_xy.F... -Compiling tddft_grad_tp.F... -Compiling tddft_grad_compute_t.F... -Compiling tddft_grad_r.F... -Compiling tddft_grad_compute_r.F... -Compiling tddft_grad_trans_mo2ao.F... Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... Compiling tddft_grad_epsilon.F... -Compiling tddft_grad_solve_product.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -20293,6 +20328,17 @@ 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... +tddft_grad_trans_ao2mo.F:199:72: + + 199 | blo(1) = (ip-1)*nroot+ir + | ^ +Warning: 'iroot' may be used uninitialized [-Wmaybe-uninitialized] +tddft_grad_trans_ao2mo.F:98:15: + + 98 | integer iroot ! the first root to be transformed + | ^~~~~ +note: 'iroot' was declared here Compiling tddft_grad_solve_precond.F... tddft_grad_trans_mo2ao.F:196:72: @@ -20304,6 +20350,7 @@ 98 | integer iroot ! the first root to be transformed | ^~~~~ note: 'iroot' was declared here +Compiling tddft_grad_compute_p.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -20312,22 +20359,12 @@ 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_grad_trans_ao2mo.F:199:72: - - 199 | blo(1) = (ip-1)*nroot+ir - | ^ -Warning: 'iroot' may be used uninitialized [-Wmaybe-uninitialized] -tddft_grad_trans_ao2mo.F:98:15: - - 98 | integer iroot ! the first root to be transformed - | ^~~~~ -note: 'iroot' was declared here -Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... Compiling tddft_grad_get_dens.F... Compiling tddft_grad_compute_g.F... +Compiling tddft_grad_grad_1e.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -20336,13 +20373,13 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_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_g.F:826:42: 624 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -20351,7 +20388,6 @@ 826 | call tddft_grad_print_array(1,1,g_wp_ao,dble(ipol)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_gxc.F... tddft_grad_compute_g.F:853:39: 590 | & g_d, dum, dum, g_rhs_xc, calc_type, @@ -20373,7 +20409,6 @@ Compiling tddft_grad_fix_exc.F... Compiling tddft_grad_store_gradient.F... Compiling tddft_grad_util_print.F... -Compiling tddft_grad_solve_load_x.F... tddft_grad_irreg_acc.F:149:72: 149 | ld(2) = lenk @@ -20384,8 +20419,12 @@ 63 | integer lenk ! the number of consequetive functions in the | ^~~~ note: 'lenk' was declared here +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... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -20394,9 +20433,6 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_dfxc.F... -Compiling tddft_grad_quadv0b.F... -Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/lr_tddft_grad' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwdft.lock @@ -20421,6 +20457,9 @@ Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... +Compiling zora_getv_NMRCS_SR.F... +Compiling calc_zora_NMRCS_SR.F... +Compiling dft_zora_EPR.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -20437,16 +20476,8 @@ 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 zora_getv_NMRCS_SR.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 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.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -20455,6 +20486,15 @@ 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 calc_zora_EPR.F... +dft_zora_utils_so.F:284:29: + + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 284 | call ga_dgop(20166103, ener_scal, 1, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling dft_zora_Hyperfine.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -20465,10 +20505,6 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^~~~~~~ note: 'scf_dbl' 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_EPR.F:47:32: 47 | & mt_log,1,do_prntNMRCS)) ! FA @@ -20477,23 +20513,6 @@ 426 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling zora_getv_HFine.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)). dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -20550,6 +20569,24 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). +dft_zora_NMR.F:1086:37: + + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +...... + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: + + 66 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... dft_zora_EPR.F:378:72: 378 | factor=(-0.25d0)*coeffpol*ppt @@ -20560,29 +20597,6 @@ 339 | double precision toac(2),coeffpol,toscale | ^~~~~~~~ note: 'coeffpol' was declared here -Compiling calc_zora_HFine.F... -Compiling zora_getv_sf.F... -Compiling zora_getv_so.F... -zora_getv_sf.F:293:72: - - 293 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:28: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^~~~~~~~~~ -note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: - - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:28: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^~~~~~~~~~ -note: 'g_dens0[1]' was declared here dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -20603,24 +20617,30 @@ 458 | integer noc1 ! Total # of occupied MOs | ^~~~ note: 'noc1' declared here +Compiling zora_getv_sf.F... +Compiling zora_getv_so.F... Compiling calc_EFG.F... Compiling calc_zora_sf.F... -dft_zora_Hyperfine.F:1515:38: +zora_getv_sf.F:293:72: - 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: + 293 | g_dens(1)=g_dens0(1) + | ^ +Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:28: - 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)). + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^~~~~~~~~~ +note: 'g_dens0[0]' was declared here +zora_getv_sf.F:294:72: + + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + | ^ +Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:28: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^~~~~~~~~~ +note: 'g_dens0[1]' was declared here zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -20641,20 +20661,25 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^~~~~~~~~~ note: 'g_dens0[1]' was declared here -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... -dft_zora_Hyperfine.F:814:72: +dft_zora_Hyperfine.F:1515:38: - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:25: + 1504 | $ 1,hfineatoms)) + | 2 +...... + 1515 | $ hfineatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_Hyperfine.F:48:32: - 782 | integer l_zetanuc,k_zetanuc - | ^~~~~~~~~ -note: 'k_zetanuc' declared here + 48 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 1504 | $ 1,hfineatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling calc_zora_facs.F... +Compiling calc_zora_so.F... +Compiling get_ints_zora.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -20671,6 +20696,17 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +dft_zora_Hyperfine.F:814:72: + + 814 | & nexc) + | ^ +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:25: + + 782 | integer l_zetanuc,k_zetanuc + | ^~~~~~~~~ +note: 'k_zetanuc' declared here +Compiling zora_recalc.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/zora' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwdft.lock @@ -20682,8 +20718,8 @@ Making all in spec make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/spec' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/spec' -Compiling dft_vspec_so.F... Compiling dft_vspec.F... +Compiling dft_vspec_so.F... Compiling dft_xps.F... Compiling dft_polfromsos.F... dft_vspec.F:108:57: @@ -20717,24 +20753,16 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling convert_d2z.F... Compiling convert_z2d.F... -Compiling pack_ga2buffer.F... Compiling pack_buffer2ga.F... +Compiling pack_ga2buffer.F... Compiling matutils.F... Compiling dmat_io.F... Compiling zmat_diag.F... Compiling zmat_inv.F... Compiling zmat_checksum.F... Compiling zmat_spectral_range.F... -Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... -pack_buffer2ga.F:138:39: - - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) - | 2 -...... - 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling zmat_max_abs_elem.F... zmat_spectral_range.F:55:72: 55 | $ call errquit (pname//"n1 must equal n2") @@ -20750,6 +20778,15 @@ 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling elem_compare.F... +pack_buffer2ga.F:138:39: + + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + | 2 +...... + 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -20768,7 +20805,6 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling elem_compare.F... Compiling calc_array_partitioning.F... zmat_inv.F:240:72: @@ -20862,8 +20898,8 @@ Compiling rt_tddft_output.F... Compiling rt_tddft_calc.F... Compiling rt_tddft_movecs_gs.F... -Compiling rt_tddft_moocc.F... Compiling rt_tddft_movecs_import.F... +Compiling rt_tddft_moocc.F... Compiling rt_tddft_atpoint.F... Compiling rt_tddft_snapshot.F... Compiling rt_tddft_geom_mask.F... @@ -20926,6 +20962,13 @@ Compiling rt_tddft_zdens_tot_movecs.F... Compiling rt_tddft_restart.F... Compiling rt_tddft_mocap.F... +Compiling rt_tddft_calc_dip_contribs.F... +Compiling rt_tddft_spatialcap.F... +rt_tddft_excite.F:80:35: + + 80 | call rt_tddft_update_fields (params, tt) + | 1 +Warning: Dummy argument 'params' with INTENT(IN) in variable definition context (actual argument to INTENT = OUT/INOUT) at (1) rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -20934,12 +20977,8 @@ 240 | call ga_brdcst(100002, tt_in, msglen, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_excite.F:80:35: - - 80 | call rt_tddft_update_fields (params, tt) - | 1 -Warning: Dummy argument 'params' with INTENT(IN) in variable definition context (actual argument to INTENT = OUT/INOUT) at (1) -Compiling rt_tddft_calc_dip_contribs.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) @@ -20948,9 +20987,6 @@ 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling rt_tddft_spatialcap.F... -Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... rt_tddft_complex_evals.F:246:29: 242 | call ga_brdcst(100001, diff, msglen, 0) @@ -20997,8 +21033,10 @@ Compiling rt_tddft_input_print.F... Compiling rt_tddft_input_excite.F... Compiling rt_tddft_input_tolerances.F... -Compiling rt_tddft_input_mocap.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.)) @@ -21007,8 +21045,22 @@ 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling rt_tddft_input_spatialcap.F... -Compiling rt_tddft_input.F... +rt_tddft_input_visualization.F:131:59: + + 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) + | 2 +...... + 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_input_mocap.F:120:61: + + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 +...... + 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -21056,22 +21108,6 @@ 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input_mocap.F:120:61: - - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 -...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input_visualization.F:131:59: - - 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) - | 2 -...... - 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:212:72: 212 | qmin(1) = qmin(1)*posconv @@ -21145,19 +21181,19 @@ Compiling prop_euler.F... Compiling prop_magnus_exp_bch.F... Compiling prop_magnus_exp_bch_scaled.F... -exp_pseries.F:81:72: - - 81 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) +Compiling prop_magnus_ord2_interpol.F... Compiling prop_magnus_ord2_step.F... +Compiling prop_rk4.F... exp_diag.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -Compiling prop_rk4.F... -Compiling prop_magnus_ord2_interpol.F... +exp_pseries.F:81:72: + + 81 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_8' at (1) make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/rt_tddft/propagators' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwdft.a exp_diag.o exp_pseries.o prop_euler.o prop_magnus_exp_bch.o prop_magnus_exp_bch_scaled.o prop_magnus_ord2_interpol.o prop_magnus_ord2_step.o prop_rk4.o @@ -21168,14 +21204,14 @@ Making all in closedshell make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/rt_tddft/closedshell' Compiling zfock_cs_build.F... -Compiling zfock_cs_core_scalarzora.F... Compiling zfock_cs_core.F... +Compiling zfock_cs_core_scalarzora.F... Compiling zfock_cs_coulcdfit.F... Compiling zfock_cs_coul_exchre.F... -Compiling zfock_cs_exch.F... +Compiling zfock_cs_coul.F... Compiling zfock_cs_dftxc.F... +Compiling zfock_cs_exch.F... Compiling zfock_cs_exchim.F... -Compiling zfock_cs_coul.F... Compiling rt_tddft_cs_init.F... Compiling rt_tddft_cs_confirm.F... Compiling rt_tddft_cs_checkpoint.F... @@ -21215,8 +21251,8 @@ Compiling zfock_os_exch.F... Compiling zfock_os_dftxc.F... Compiling rt_tddft_os_init.F... -Compiling rt_tddft_os_prop.F... Compiling rt_tddft_os_confirm.F... +Compiling rt_tddft_os_prop.F... Compiling rt_tddft_os_tdfock.F... Compiling rt_tddft_os_checkpoint.F... Compiling rt_tddft_os_print.F... @@ -21335,16 +21371,16 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_1e_scalar_ga.F:687:13: - - 687 | info = ga_cholesky('L', g_m, -1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) calc_x2c_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) | 1 Warning: Missing actual argument for argument '_formal_13' at (1) +calc_x2c_1e_scalar_ga.F:687:13: + + 687 | info = ga_cholesky('L', g_m, -1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) Compiling x2c_utils.F... Compiling x2c_scf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/x2c' @@ -21363,19 +21399,18 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft' Making libraries in rimp2 make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rimp2' -Compiling rimp2_v_e2.F... Compiling mk_1d_shdist.F... -Compiling xf3ci_step12.F... +Compiling rimp2_v_e2.F... Compiling ga_by_shells.F... +Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... Compiling xform_3cints.F... Compiling occ_ranges.F... Compiling rimp2_xf.F... +Compiling close_3ci.F... Compiling open_3ci.F... Compiling put_3cints.F... -Compiling close_3ci.F... Compiling get_3cints.F... -Compiling rimp2.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -21384,10 +21419,14 @@ 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... rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -21396,10 +21435,8 @@ 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling rimp2_timers.F... -Compiling pr_corr_map.F... -Compiling prog_report.F... Compiling xf3ci_mem12.F... +Compiling iamax.f... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -21408,7 +21445,6 @@ 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling iamax.f... Compiling rimp2_e_mem.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rimp2' rimp2_e_mem.F:124:12: @@ -21420,8 +21456,8 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling rimp2_denom.F... -Compiling sum_pairs.F... Compiling xf3ci_s12a.F... +Compiling sum_pairs.F... Compiling xf3ci_s12b.F... Compiling eval_3ci.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rimp2' @@ -21447,6 +21483,8 @@ Compiling stpr_hesupd.F... Compiling stpr_hmass.f... Compiling stpr_inihes.F... +Compiling stpr_face.F... +Compiling stpr_locate.f... stpr_chkhess.F:31:10: 31 | IF (LSYM) THEN @@ -21457,20 +21495,17 @@ 11 | LOGICAL LSYM | ^~~~ note: 'lsym' was declared here -Compiling stpr_face.F... Compiling stpr_matout.f... -Compiling stpr_locate.f... Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... -Compiling stpr_mktri.f... Compiling stpr_output.F... +Compiling stpr_mktri.f... Compiling stpr_place.F... Compiling stpr_pmat.f... Compiling stpr_prntpd.f... Compiling stpr_projec.f... Compiling stpr_putbck.f... Compiling stpr_readsq.F... -Compiling stpr_save.F... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -21487,19 +21522,20 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling stpr_save.F... Compiling stpr_setmass.f... Compiling stpr_stepcor.F... Compiling stpr_stepper.f... Compiling stpr_sumstc.F... Compiling stpr_tprntd.f... -Compiling stpr_uprcase.f... Compiling stpr_wlkchk.F... +Compiling stpr_uprcase.f... Compiling stpr_wrtsq.F... Compiling stpr_walk.F... -Compiling distang.F... Compiling stpr_datestp.f... -Compiling stpr_gen_aux.F... +Compiling distang.F... Compiling stpr_gh_at.F... +Compiling stpr_gen_aux.F... Compiling stpr_filenames.F... Compiling stepper_inp.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/stepper' @@ -21580,11 +21616,48 @@ Compiling oniom.F... Compiling lbfgs.F... Compiling lbfgs-b.F... -Compiling lbfgs_driver.F... Compiling lbfgs-b_driver.F... +Compiling lbfgs_driver.F... Compiling lbfgs_utils.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/driver' +lbfgs_driver.F:86:57: + + 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) + | 2 +...... + 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +socket_driver.F:161:42: + + 132 | call util_talker_read(sock,msg,12) + | 2 +...... + 161 | call util_talker_read(sock,unita,n1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +socket_driver.F:201:43: + + 154 | call util_talker_write(sock,statebuffer,12) + | 2 +...... + 201 | call util_talker_write(sock,energy,8) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +lbfgs-b_driver.F:126:58: + + 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) + | 2 +...... + 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +lbfgs-b_driver.F:578:72: + + 578 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_12' at (1) lbfgs-b.F:4127:50: 4125 | do 30 j = 2, n @@ -21678,43 +21751,6 @@ 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -lbfgs_driver.F:86:57: - - 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) - | 2 -...... - 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -lbfgs-b_driver.F:126:58: - - 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) - | 2 -...... - 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -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:161:42: - - 132 | call util_talker_read(sock,msg,12) - | 2 -...... - 161 | call util_talker_read(sock,unita,n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -socket_driver.F:201:43: - - 154 | call util_talker_write(sock,statebuffer,12) - | 2 -...... - 201 | call util_talker_write(sock,energy,8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). lbfgs-b.F:3121:39: 3121 | integer pointr,m2,col2,ibd,jy,js,i,j,k @@ -21873,16 +21909,6 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/optim/mepgs' Compiling mepgs_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/optim/mepgs' -Compiling mepgs_input.F... -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/optim/mepgs' mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -21930,6 +21956,7 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling mepgs_input.F... mepgs_drv.F:2299:72: 2299 | work(i3+1,k) = mass*xx @@ -21960,6 +21987,14 @@ 2237 | double precision centroid(3), x, y, z, xx, yy, zz, fx | ^~ note: 'zz' was declared here +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mepgs_drv.F:3106:72: 3106 | itlamb = lower + 1.0d-5 @@ -21980,6 +22015,7 @@ 2804 | integer iact, lowest | ^~~~~~ note: 'lowest' was declared here +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/optim/mepgs' mepgs_drv.F:54:72: 54 | energy = energyts @@ -22116,8 +22152,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/optim/neb' Compiling neb_input.F... Compiling neb_drv.F... -Compiling bead_list.F... Compiling neb_utils.F... +Compiling bead_list.F... neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -22180,6 +22216,14 @@ Compiling string.F... Compiling string_parallel.F... Compiling string_input.F... +string_input.F:72:14: + + 48 | if (.not. rtdb_put(rtdb,'string:tol',mt_dbl,1,tol)) + | 2 +...... + 72 | $ nbeads)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). string_parallel.F:110:56: 107 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -22196,14 +22240,6 @@ 382 | if (.not. rtdb_get(rtdb,'task:energy',mt_dbl,1,energy(mybead))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -string_input.F:72:14: - - 48 | if (.not. rtdb_put(rtdb,'string:tol',mt_dbl,1,tol)) - | 2 -...... - 72 | $ nbeads)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). string.F:487:58: 483 | if (.not. rtdb_get(rtdb, 'string:linopt', mt_log,1,linopt)) @@ -22243,10 +22279,10 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/cphf' Compiling cphf.F... Compiling cphf_poliz.F... +Compiling cphf_solve.F... Compiling cphf_solve2.F... Compiling cphf_solve3.F... Compiling cphf_solve4.F... -Compiling cphf_solve.F... cphf_poliz.F:133:52: 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) @@ -22255,36 +22291,36 @@ 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cphf_solve2.F:166:11: +cphf_solve.F:156:11: - 159 | $ lshift)) lshift=0.0 + 152 | $ lshift)) lshift=0.0d0 | 2 ...... - 166 | $ maxiter)) maxiter = 50 + 156 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve2.F:238:61: +cphf_solve.F:198:61: - 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 195 | 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)) + 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve.F:156:11: +cphf_solve2.F:166:11: - 152 | $ lshift)) lshift=0.0d0 + 159 | $ lshift)) lshift=0.0 | 2 ...... - 156 | $ max_precond_iter)) max_precond_iter = 100 + 166 | $ maxiter)) maxiter = 50 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve.F:198:61: +cphf_solve2.F:238:61: - 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve4.F:153:11: @@ -22334,12 +22370,12 @@ Compiling ccden_interm2.F... Compiling ccden_1pdm.F... Compiling ccsd_driver.F... +Compiling ccsd_sortmo.F... Compiling geaxpy.F... Compiling ccden_2pdma.F... -Compiling ccsd_sortmo.F... +Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... Compiling ccden_interm4.F... -Compiling ccden_2pdmb.F... Compiling aoccsd2.F... Compiling ccsd_itm.F... Compiling ccsd_itm_omp.F... @@ -22362,6 +22398,7 @@ | 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... aoccsd2.F:327:11: 324 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -22370,6 +22407,8 @@ 327 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_idx34.F... +Compiling ccsd_idx2.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -22394,17 +22433,24 @@ 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_idx1.F... -Compiling ccsd_idx2.F... -Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_omp.F... Compiling ccsd_trpdrv_omp_mixprec.F... -Compiling moints_trp.F... Compiling ccsd.F... +Compiling moints_trp.F... Compiling ccsd_aux.F... Compiling ccsd_get_param.F... +ccsd_get_param.F:21:22: + + 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. + | 2 + 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', + 21 | $ MT_INT, 1, maxit)) maxit = 20 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_iterdrv2.F... +Compiling ccsd_mktask.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -22540,20 +22586,8 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -ccsd_get_param.F:21:22: - - 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. - | 2 - 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', - 21 | $ MT_INT, 1, maxit)) maxit = 20 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_iterdrv2.F... -Compiling ccsd_mktask.F... Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... -Compiling ccsd_rdtrpo.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -22570,9 +22604,10 @@ 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_trpmo.F... +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') @@ -22581,6 +22616,7 @@ 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling rddcom.F... Compiling ccsd_input.F... ccsd_input.F:71:57: @@ -22671,8 +22707,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/vib' Compiling vib_bcalc.F... Compiling vib_bend.F... -Compiling vib_cebdab.F... Compiling vib_bstr.F... +Compiling vib_cebdab.F... Compiling vib_chkhess.F... Compiling vib_clean.F... Compiling vib_cross.F... @@ -22682,17 +22718,15 @@ Compiling vib_gtors.F... Compiling vib_hmass.F... Compiling vib_libe.F... -Compiling vib_nmass.F... Compiling vib_prdata.F... Compiling vib_prntpd.F... -Compiling vib_setup.F... Compiling vib_rdinp.F... +Compiling vib_setup.F... +Compiling vib_nmass.F... Compiling vib_tors.F... Compiling vib_transp.F... 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 @@ -22701,9 +22735,13 @@ 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling vib_wrtfreq.F... +Compiling vib_zmatin.F... Compiling vib_intense.F... Compiling vib_istep.F... Compiling vib_thermo.F... +Compiling vib_phonon.F... +Compiling vib_zone_input.F... vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -22712,9 +22750,15 @@ 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling vib_phonon.F... -Compiling vib_zone_input.F... Compiling vib_input.F... +vib_istep.F:252:33: + + 248 | & mt_dbl,1,step_size)) then + | 2 +...... + 252 | & mt_log,1,overwrite_files)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/vib' vib_zone_input.F:138:26: @@ -22732,14 +22776,6 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -vib_istep.F:252:33: - - 248 | & mt_dbl,1,step_size)) then - | 2 -...... - 252 | & mt_log,1,overwrite_files)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -22811,8 +22847,8 @@ Compiling mcscf.F... Compiling mcscf_b.F... Compiling mcscf_aux.F... -Compiling mcscf_etr.F... Compiling mcscf_ci.F... +Compiling mcscf_etr.F... Compiling mcscf_fcore.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... @@ -22822,22 +22858,7 @@ Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... -mcscf_b.F:222:52: - - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -...... - 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_b.F:97:51: - - 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) - | 1 -...... - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling mcscf_prcnd.F... mcscf_ci.F:158:59: 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) @@ -22862,19 +22883,24 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling mcscf_prcnd.F... Compiling mcscf_debug.F... -Compiling mcscf_input.F... -mcscf_input.F:75:59: +mcscf_b.F:222:52: - 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) - | 2 + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 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)). -Making all in detci -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/mcscf/detci' + 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... mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -22883,6 +22909,8 @@ 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) +Making all in detci +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/mcscf/detci' mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -22891,6 +22919,14 @@ 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +mcscf_input.F:75:59: + + 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -22963,8 +22999,8 @@ 1471 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling detci_intf.F... Compiling detci_aux.F... +Compiling detci_intf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/mcscf/detci' detci_intf.F:919:22: @@ -23015,13 +23051,14 @@ Compiling pre_atnam.F... Compiling pre_atnum.F... Compiling pre_atom_index.F... +Compiling pre_atrad.F... Compiling pre_atype.F... Compiling pre_base.F... -Compiling pre_atrad.F... Compiling pre_bnd.F... Compiling pre_bonds.F... Compiling pre_boxsiz.F... Compiling pre_center.F... +Compiling pre_charge.F... pre_admin.F:178:72: 178 | return @@ -23032,7 +23069,6 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here -Compiling pre_charge.F... Compiling pre_check.F... Compiling pre_collaps.F... Compiling pre_crop.F... @@ -23055,8 +23091,6 @@ Compiling pre_ffield.F... Compiling pre_fix.F... Compiling pre_frgsiz.F... -Compiling pre_frgrd.F... -Compiling pre_gensgm.F... pre_collaps.F:278:72: 278 | xs(k,i)=xs(k,i)+root*tran(k) @@ -23087,17 +23121,24 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^~~~~~~ note: 'tran[2]' was declared here +Compiling pre_frgrd.F... +Compiling pre_gensgm.F... Compiling pre_his.F... Compiling pre_hnames.F... Compiling pre_hybrid.F... Compiling pre_imp.F... -Compiling pre_links.F... Compiling pre_input.F... +Compiling pre_links.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) +Compiling pre_master.F... +Compiling pre_merge.F... +Compiling pre_misfit.F... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -23148,10 +23189,8 @@ 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_master.F... -Compiling pre_merge.F... -Compiling pre_misfit.F... -Compiling pre_mkfrg.F... +Compiling pre_mknoe.F... +Compiling pre_mkrst.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -23172,9 +23211,8 @@ 14 | character*1 altloc,chain | ^~~~~ note: 'chain[1]{lb: 1 sz: 1}' was declared here -Compiling pre_mklist.F... -Compiling pre_mknoe.F... -Compiling pre_mkrst.F... +Compiling pre_mkseq.F... +Compiling pre_mksgm.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -23185,8 +23223,6 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^~~~~ note: 'jcomb' was declared here -Compiling pre_mkseq.F... -Compiling pre_mksgm.F... Compiling pre_mktop.F... Compiling pre_modify.F... Compiling pre_multip.F... @@ -23204,8 +23240,8 @@ Compiling pre_protein.F... Compiling pre_rdgeom.F... Compiling pre_rdpdb.F... -Compiling pre_rstmod.F... Compiling pre_rdrst.F... +Compiling pre_rstmod.F... Compiling pre_rdseq.F... Compiling pre_rdsgm.F... Compiling pre_removw.F... @@ -23215,6 +23251,8 @@ 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 @@ -23255,8 +23293,6 @@ 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_rtdbsq.F... -Compiling pre_select.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) @@ -23275,8 +23311,8 @@ Compiling pre_task.F... Compiling pre_term.F... Compiling pre_third.F... -Compiling pre_toprd.F... Compiling pre_topsiz.F... +Compiling pre_toprd.F... Compiling pre_torang.F... Compiling pre_transl.F... Compiling pre_wrtnam.F... @@ -23305,15 +23341,17 @@ Compiling esp.F... Compiling esp_dalloc.F... Compiling esp_denmat.F... -Compiling esp_esp.F... Compiling esp_elemom.F... +Compiling esp_esp.F... Compiling esp_fastesp.F... Compiling esp_getden.F... +Compiling esp_fit.F... Compiling esp_getg.F... Compiling esp_getx.F... -Compiling esp_fit.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... +Compiling esp_input.F... +Compiling esp_malloc.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -23322,11 +23360,11 @@ 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling esp_input.F... -Compiling esp_malloc.F... Compiling esp_matinv.F... Compiling esp_out.F... Compiling esp_plt.F... +Compiling esp_rms.F... +Compiling esp_rtdbin.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -23335,6 +23373,7 @@ 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling esp_wrtinp.F... esp_input.F:444:51: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -23351,10 +23390,6 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling esp_rms.F... -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 @@ -23379,6 +23414,7 @@ 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-7.3.1/build-openmpi/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/esp' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libesp.lock @@ -23390,10 +23426,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/esp' Making libraries in hessian make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian' +Compiling hess_blas.F... Compiling hess_input.F... Making all in analytic make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic' -Compiling hess_blas.F... hess_input.F:40:63: 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) @@ -23421,18 +23457,18 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic' Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic/dft' -Compiling xc_d2expl.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic/dft' Compiling hess_anal.F... -Compiling hess_init.F... +Compiling xc_d2expl.F... Compiling hess_energyinit.F... -Compiling hess_check.F... +Compiling hess_init.F... Compiling nucdd_calc.F... Compiling nucdd_cont.F... -Compiling onedd_calc.F... -Compiling onedd_cont.F... +Compiling hess_check.F... Compiling oned_calc.F... Compiling get_wdens.F... +Compiling onedd_cont.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic/dft' +Compiling onedd_calc.F... hess_energyinit.F:76:60: 34 | $ call errquit('hess_energyinit: theory not specified',555, @@ -23457,6 +23493,14 @@ 139 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +hess_check.F:53:57: + + 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) + | 2 +...... + 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -23475,14 +23519,6 @@ 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... -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 twodd_coul_ex.F... Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... @@ -23499,7 +23535,6 @@ 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... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -23508,6 +23543,7 @@ 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... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -23520,8 +23556,6 @@ 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) @@ -23530,12 +23564,15 @@ 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling uhf_fock_finish.F... +Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... Compiling hess_utils.F... -Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... +Compiling xc_cpks_coeff.F... Compiling xc_init_index.F... Compiling xc_nucder_gen.F... +Compiling dft_3dacc.F... xc_nucder_gen.F:26:43: 26 | , g_dens, nactive, oactive, hess, 0, 2) @@ -23546,7 +23583,6 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -Compiling dft_3dacc.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic/dft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic/dft' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic' @@ -23584,9 +23620,17 @@ Compiling rdhint.F... Compiling rdhcon.f... Compiling rdhwmt.f... -Compiling upkcon.F... Compiling rdconf.f... +Compiling upkcon.F... Compiling prtcon.f... +Compiling wrtcon.f... +Compiling iodiff.F... +Compiling readh.F... +Compiling bserch.F... +Compiling selci_renorm.f... +Compiling selci_sread.f... +Compiling selci_swrite.f... +Compiling pkcon.F... tqlrat.f:108:16: 108 | if (e2(m) .le. c) go to 120 @@ -23607,14 +23651,6 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'b' was declared here -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... Compiling wthcon.f... Compiling wtconf.f... Compiling vadd.f... @@ -23623,6 +23659,7 @@ Compiling rd1.F... Compiling fcidim.F... Compiling axb.f... +Compiling axbt.f... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -23681,23 +23718,23 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling axbt.f... -Compiling gettim.f... Compiling cputm.c... Compiling minit.F... +Compiling gettim.f... Compiling mxmb.f... -cputm.c: In function 'cputm_': -Compiling sigma.F... Compiling selci_check.f... +Compiling davids.F... +cputm.c: In function 'cputm_': cputm.c:20:6: warning: old-style function definition [-Wold-style-definition] 20 | void cputm_(ai) | ^~~~~~ -Compiling davids.F... +Compiling sigma.F... Compiling conf.F... -Compiling ci.F... Compiling initci.F... -Compiling rdhead.F... +Compiling ci.F... Compiling load.F... +Compiling rdhead.F... +Compiling loada.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -23716,9 +23753,6 @@ 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling loada.F... -Compiling mkinta.F... -Compiling pconls.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -23737,7 +23771,6 @@ 171 | if (.not. rtdb_get(rtdb,'scf:nopen', mt_int, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling makeh.F... conf.F:56:72: 56 | call selci_start(rtdb, title, q(irefo)) @@ -23763,6 +23796,9 @@ 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 makeh.F... +Compiling pconls.F... Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... @@ -23785,8 +23821,8 @@ Compiling ointer.F... Compiling oeq.f... Compiling selci_select.F... -Compiling selci.F... Compiling ptidy.F... +Compiling selci.F... Compiling anal.F... Compiling mkindx.F... selci_select.F:45:24: @@ -23805,38 +23841,6 @@ 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:110:59: - - 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) - | 2 -...... - 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -selci.F:186:64: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:224:64: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:228:29: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 228 | $ mt_dbl, nroot, rootspt)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -23872,12 +23876,45 @@ Compiling slect.F... Compiling tester.F... Compiling mkdele.F... +selci.F:110:59: + + 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) + | 2 +...... + 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +selci.F:186:64: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci.F:224:64: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci.F:228:29: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 228 | $ mt_dbl, nroot, rootspt)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mkvc.F... Compiling e0mp2.F... Compiling mpdele.F... Compiling stool.F... Compiling restk.F... Compiling restin.F... +Compiling orbanal.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -23910,9 +23947,8 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling orbanal.F... -Compiling selci_hpp.F... Compiling mxma.f... +Compiling selci_hpp.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/selci' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libselci.lock @@ -23926,12 +23962,12 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/dplot' Compiling dplot.F... -Compiling create_contour.F... Compiling get_grid.F... +Compiling create_contour.F... Compiling dmat.F... Compiling errmem.F... -Compiling dplot_input.F... Compiling get_dens.F... +Compiling dplot_input.F... Compiling get_charges.F... Compiling dplot_defgrid.F... Compiling dplot_dump.F... @@ -23945,6 +23981,8 @@ 294 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling get_transden.F... +Compiling get_diffden.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -23953,7 +23991,14 @@ 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)). -Compiling get_transden.F... +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). ao_rdm_read.F:125:72: 125 | return @@ -23964,15 +24009,6 @@ 1 | logical function ao_rdm_read(filename,basis, g_dens) | ^ note: '__result_ao_rdm_read' was declared here -Compiling get_diffden.F... -dplot_dos.F:86:11: - - 84 | & 1,nstep)) nstep=1000 - | 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_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24097,8 +24133,8 @@ Compiling mp2_make_dip_mom.F... Compiling mp2_pstat.F... Compiling mp2_input.F... -Compiling mp2_make_piy.F... Compiling mp2_make_nos.F... +Compiling mp2_make_piy.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/mp2_grad' mp2_input.F:126:56: @@ -24116,6 +24152,14 @@ 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +mp2_grad_doit.F:179:51: + + 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then + | 2 +...... + 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -24140,20 +24184,12 @@ 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)). -mp2_grad_doit.F:179:51: - - 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then - | 2 -...... - 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling mp2_read_tiajb.F... Compiling mp2_back_transform.F... +Compiling mp2_read_tiajb.F... +Compiling mp2_pijab_uhf.F... +Compiling mp2_lai_uhf.F... Compiling mp2_wijab_uhf.F... Compiling mp2_lai_fock_uhf.F... -Compiling mp2_lai_uhf.F... -Compiling mp2_pijab_uhf.F... Compiling mp2_memory.F... Compiling mp2_make_tuhf.F... mp2_lai_uhf.F:84:55: @@ -24164,14 +24200,14 @@ 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_wijab_uhf.F:102:55: +mp2_memory.F:242:24: - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 + 79 | call ga_igop(543, nnbf_sparse, 1, '+') + | 2 ...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 242 | call ga_igop(542, max_file, 1, 'max') + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). mp2_pijab_uhf.F:109:55: 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -24180,14 +24216,14 @@ 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_memory.F:242:24: +mp2_wijab_uhf.F:102:55: - 79 | call ga_igop(543, nnbf_sparse, 1, '+') - | 2 + 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 2 ...... - 242 | call ga_igop(542, max_file, 1, 'max') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 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_back_transform.F:377:55: 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -24209,10 +24245,10 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/qhop' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/qhop' Compiling qhop_setup.F... +Compiling qhop_asite.F... Compiling qhop_dsite.F... Compiling qhop_prob.F... Compiling qhop_init.F... -Compiling qhop_asite.F... Compiling qhop_pindex.F... Compiling qhop_final.F... qhop_setup.F:357:39-48: @@ -24256,8 +24292,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/property' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/property' Compiling hnd_efgmap.F... -Compiling hnd_elfmap.F... Compiling hnd_efgmap_z4.F... +Compiling hnd_elfmap.F... Compiling hnd_elpmap.F... Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... @@ -24267,6 +24303,14 @@ Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... Compiling prop_input.F... +hnd_spind.F:214:59: + + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 +...... + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -24275,14 +24319,6 @@ 140 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_efgmap.F:115:15: - - 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) - | 2 -...... - 115 | & dbl_mb(k_efcc))) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_elfmap.F:275:44: 274 | call ecce_print1('EField components',MT_DBL,elf,3) @@ -24290,23 +24326,7 @@ 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_efgmap.F:255:49: - - 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_spind.F:214:59: - - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 -...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_elpmap.F:147:35: +hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) | 2 @@ -24330,6 +24350,22 @@ 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)) + | 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_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -24408,8 +24444,16 @@ Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... -Compiling giaofock.F... -Compiling hnd_giaox.F... +wgshiftfile.F:316:72: + + 316 | open (lfn, file=fname_gshift, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wgshiftfile.F:85:15: + + 85 | integer lfn + | ^~~ +note: 'lfn' was declared here hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -24426,37 +24470,29 @@ 178 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling hnd_hyperfine_zora.F... -wshldfile.F:296:72: +Compiling giaofock.F... +whypfile.F:302:72: - 296 | open (lfn, file=fname_shield, status='unknown') + 302 | open (lfn, file=fname_hyp, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:15: +whypfile.F:82:15: - 73 | integer lfn + 82 | 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] -wgshiftfile.F:316:72: +wshldfile.F:296:72: - 316 | open (lfn, file=fname_gshift, status='unknown') + 296 | open (lfn, file=fname_shield, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:15: - - 85 | integer lfn - | ^~~ -note: 'lfn' was declared here -whypfile.F:82:15: +wshldfile.F:73:15: - 82 | integer lfn + 73 | integer lfn | ^~~ note: 'lfn' was declared here +Compiling hnd_giaox.F... +Compiling hnd_hyperfine_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -24474,6 +24510,10 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_gshift_zora.F... +Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... +Compiling hnd_diag.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -24484,8 +24524,7 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^~~~~~~ note: 'g_dens0' was declared here -Compiling hnd_giaox_zora.F... -Compiling int_giao_1ega.F... +Compiling hnd_spinspin.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -24506,21 +24545,8 @@ 45 | integer nblocks | ^~~~~~~ note: 'nblocks' was declared here -Compiling giao_aotomo.F... -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... Compiling hnd_psoten.F... -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:25: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^~~~~~~ -note: 'g_dens0' was declared here hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -24529,7 +24555,6 @@ 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling hnd_dsoten.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -24554,27 +24579,19 @@ 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -giaofock.F:151:72: - - 151 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:24: - - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^~~~~~~~~~ -note: 'factor_cam' was declared here -giaofock.F:127:72: +Compiling hnd_dsoten.F... +giaofock.F:930:72: - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 930 | g_dens=g_dens0 | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:23:20: +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:25: - 23 | integer npol,ntot - | ^~~~ -note: 'ntot' was declared here + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^~~~~~~ +note: 'g_dens0' was declared here Compiling prop_atom.F... +Compiling aoresponse_driver.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -24599,36 +24616,28 @@ 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aoresponse_driver.F... Compiling aoresponse_driver_new.F... -giaofock.F:503:72: +giaofock.F:151:72: - 503 | cam_beta1 =factor_cam*cam_beta + 151 | cam_beta1 =factor_cam*cam_beta | ^ Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:35: +giaofock.F:42:24: - 388 | & cam_alpha1,cam_beta1,factor_cam - | ^~~~~~~~~~ + 42 | double precision factor_cam,cam_alpha1,cam_beta1 + | ^~~~~~~~~~ note: 'factor_cam' was declared here -giaofock.F:478:72: +giaofock.F:127:72: - 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb | ^ Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:366:20: +giaofock.F:23:20: - 366 | integer npol,ntot + 23 | integer npol,ntot | ^~~~ note: 'ntot' was declared here -aoresponse_driver_new.F:256:21: - - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling int_mpole_1ega.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -24645,18 +24654,38 @@ 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... Compiling aor_write_roadata.F... -aoresponse_beta.F:568:58: +aoresponse_driver_new.F:256:21: - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 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)). + 256 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling aoresponse_beta2.F... +giaofock.F:503:72: + + 503 | cam_beta1 =factor_cam*cam_beta + | ^ +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:388:35: + + 388 | & cam_alpha1,cam_beta1,factor_cam + | ^~~~~~~~~~ +note: 'factor_cam' was declared here +giaofock.F:478:72: + + 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + | ^ +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:366:20: + + 366 | integer npol,ntot + | ^~~~ +note: 'ntot' was declared here aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -24665,10 +24694,16 @@ 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aoresponse_beta2.F... +aoresponse_beta.F:568:58: + + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 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... 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 @@ -24685,47 +24720,7 @@ 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)). -aor_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:46: - - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^~~~~~~ -note: 'coeffim' was declared here -Compiling aor_r1_beta.F... -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:38: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^~~~~~~~~ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:38: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^~~~~~~~~ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:569:43: - - 569 | & skew*conv2MHz, - | ^ -Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:37:45: - - 37 | double precision a(6),axs(3,3),eig(3),conv2MHz - | ^~~~~~~~ -note: 'conv2mhz' was declared here +Compiling aor_r1_tensor_giao.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -24774,9 +24769,49 @@ 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) +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:38: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^~~~~~~~~ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:38: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^~~~~~~~~ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:569:43: + + 569 | & skew*conv2MHz, + | ^ +Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:37:45: + + 37 | double precision a(6),axs(3,3),eig(3),conv2MHz + | ^~~~~~~~ +note: 'conv2mhz' was declared here +Compiling aor_r1_beta.F... Compiling aor_r1_beta_anl.F... Compiling giao_b1_movecs.F... -Compiling fiao_b1_movecs.F... +aor_r1_tensor.F:391:72: + + 391 | & g_temp) ! in : scratch GA array + | ^ +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +aor_r1_tensor.F:128:46: + + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^~~~~~~ +note: 'coeffim' was declared here giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call @@ -24785,6 +24820,7 @@ 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling fiao_b1_movecs.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -24799,6 +24835,8 @@ 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.)) @@ -24807,8 +24845,6 @@ 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... aoresponse_giao_rhs.F:294:64: @@ -24819,6 +24855,7 @@ | 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:742:54: 148 | & loc_opt )) @@ -24827,11 +24864,9 @@ 742 | if (.not. rtdb_get(rtdb, 'charge', mt_dbl, 1, q_mol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling pm_localization.F... -Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... +Compiling hnd_vec_write.F... Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -24852,6 +24887,8 @@ 367 | & caseAO,ind1,ind2 | ^~~~ note: 'ind2' was declared here +Compiling task_raman.F... +Compiling raman.F... Compiling raman_input.F... raman_input.F:93:58: @@ -24861,7 +24898,6 @@ 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... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -24882,6 +24918,16 @@ 206 | & caseAO,ind1,ind2 | ^~~~ note: 'ind2' was declared here +Compiling waimfile.F... +Compiling hnd_eldmap_grid.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)). giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -24890,8 +24936,6 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling waimfile.F... -Compiling hnd_eldmap_grid.F... hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -24901,16 +24945,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling prop_moldenfile.F... -waimfile.F:618:61: - - 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) - | 2 -...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling prop_grid.F... -Compiling prop_polfromsos.F... task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -24927,6 +24962,7 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling prop_polfromsos.F... raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -24943,14 +24979,6 @@ 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)). hnd_gshift_zora.F:5074:24: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -24971,6 +24999,14 @@ 5075 | & val_ov_1e,val_ov_eSji | ^~~~~~~~~ Warning: 'val_ov_1e' may be used uninitialized [-Wmaybe-uninitialized] +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)). hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -25003,13 +25039,17 @@ Making libraries in solvation make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/solvation' Compiling mnsol_mem.F... +Compiling mnsol_interface.F... Compiling mnsol.F... -Compiling cosmo_smd_output.F... Compiling solv_data.F... -Compiling mnsol_interface.F... +Compiling cosmo_smd_output.F... Compiling cosmo_vem_output.F... Compiling cosmo_lebedev.F... Compiling cosmo_fibonacci.F... +Compiling hnd_cosmo_lib.F... +Compiling hnd_coschg.F... +Compiling cosmo_input.F... +Compiling cosmo_initialize.F... mnsol_interface.F:62:58: 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) @@ -25018,13 +25058,10 @@ 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling hnd_cosmo_lib.F... -Compiling cosmo_input.F... -Compiling hnd_coschg.F... -Compiling cosmo_initialize.F... Compiling cosmo_tidy.F... Compiling cosmo_def_radii.F... Compiling cosmo_charges.F... +Compiling gepol_lib.F... cosmo_input.F:188:51: 184 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -25033,25 +25070,6 @@ 188 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cosmo_def_radii.F:271:52: - - 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling gepol_lib.F... -Compiling grad_hnd_cos.F... -cosmo_charges.F:107:55: - - 86 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 107 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling cosmo_thomson.F... mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) @@ -25112,6 +25130,16 @@ 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) +Compiling grad_hnd_cos.F... +Compiling cosmo_thomson.F... +cosmo_def_radii.F:271:52: + + 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -25144,6 +25172,14 @@ 480 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cosmo_charges.F:107:55: + + 86 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 107 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_coschg.F:640:43: 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -25216,22 +25252,6 @@ 197 | $ int_mb(k_efciat))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hnd_cosmo_lib.F:213:11: - - 211 | $ cosmo_cavity)) cosmo_cavity=COSMO_CAVITY_VDW - | 2 - 212 | if (.not. rtdb_get(rtdb,'cosmo:mfactor',mt_dbl,1, - 213 | $ mfactor)) mfactor=1.d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_cosmo_lib.F:1022:55: - - 1019 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 1022 | if(.not.rtdb_put(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -25252,6 +25272,22 @@ 129 | double precision dE, qfac, fact, dx, dy, dz, rr | ^~~~ note: 'fact' was declared here +hnd_cosmo_lib.F:213:11: + + 211 | $ cosmo_cavity)) cosmo_cavity=COSMO_CAVITY_VDW + | 2 + 212 | if (.not. rtdb_get(rtdb,'cosmo:mfactor',mt_dbl,1, + 213 | $ mfactor)) mfactor=1.d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hnd_cosmo_lib.F:1022:55: + + 1019 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 1022 | if(.not.rtdb_put(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_cosmo_lib.F:916:72: 916 | dbl_mb(k_efczz+ief-1) =zetai @@ -25279,6 +25315,14 @@ Compiling nwpw_vectors_input.F... Making all in nwpwlib make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/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)) @@ -25295,14 +25339,6 @@ 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.)) @@ -25645,13 +25681,13 @@ Making all in D1dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/D1dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/D1dB' -Compiling Dne.F... Compiling D1dB.F... +Compiling Dne.F... Compiling Dnex.F... Compiling skew.F... +Compiling Dne_omp.F... Compiling D1dB-mpi.F... Compiling D1dBs-mpi.F... -Compiling Dne_omp.F... Dne_omp.F:595:19: 428 | > A(shift2), n, @@ -25921,10 +25957,10 @@ Making all in D3dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/D3dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/D3dB' -Compiling D3dBs-new.F... Compiling D3dB-new.F... -Compiling generate_map_indexes.F... +Compiling D3dBs-new.F... Compiling hilbert.c... +Compiling generate_map_indexes.F... Compiling hcurve.c... Compiling olist.c... Compiling trans.F... @@ -25932,10 +25968,6 @@ Compiling D3dBs_pfft.F... Compiling D3dB-mpi.F... Compiling D3dBs-mpi.F... -hcurve.c: In function 'hcurve_map_': -hcurve.c:180:11: warning: old-style function definition [-Wold-style-definition] - 180 | void FATR hcurve_map_(sizex_ptr,sizey_ptr,map) - | ^~~~~~~~~~~ olist.c: In function 'create_olist': olist.c:13:9: warning: old-style function definition [-Wold-style-definition] 13 | void create_olist(olist,size) @@ -25956,6 +25988,10 @@ olist.c:64:9: warning: old-style function definition [-Wold-style-definition] 64 | void print_olist(olist) | ^~~~~~~~~~~ +hcurve.c: In function 'hcurve_map_': +hcurve.c:180:11: warning: old-style function definition [-Wold-style-definition] + 180 | void FATR hcurve_map_(sizex_ptr,sizey_ptr,map) + | ^~~~~~~~~~~ hilbert.c: In function 'hilbert2d_map_': hilbert.c:37:11: warning: old-style function definition [-Wold-style-definition] 37 | void FATR hilbert2d_map_(sizex_ptr,sizey_ptr,map) @@ -26071,78 +26107,70 @@ 1028 | call scfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dB_pfft.F:4018:35: - - 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) - | 2 -...... - 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:24: +D3dBs_pfft.F:972:24: - 2615 | call drfftf(nx,A(1,i),tmpx) + 972 | call srfftf(nx,A(1,i),tmpx) | 1 ...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:31: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:972:31: - 2615 | call drfftf(nx,A(1,i),tmpx) + 972 | call srfftf(nx,A(1,i),tmpx) | 1 ...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:27: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:27: - 2953 | call dcfftf(ny,A(1,i),tmpy) + 1257 | call scfftf(ny,A(1,i),tmpy) | 1 ...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:34: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:34: - 2953 | call dcfftf(ny,A(1,i),tmpy) + 1257 | call scfftf(ny,A(1,i),tmpy) | 1 ...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:27: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:27: - 3468 | call dcfftb(nz,A(1,i),tmpz) + 1694 | call scfftb(nz,A(1,i),tmpz) | 1 ...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:34: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:34: - 3468 | call dcfftb(nz,A(1,i),tmpz) + 1694 | call scfftb(nz,A(1,i),tmpz) | 1 ...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:24: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:24: - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) | 2 ...... - 3828 | call drfftb(nx,A(1,i),tmpx) + 1987 | call srfftb(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: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:31: - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) | 2 ...... - 3828 | call drfftb(nx,A(1,i),tmpx) + 1987 | call srfftb(nx,A(1,i),tmpx) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB-new.F:1018:61: 992 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -26229,70 +26257,78 @@ 2507 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dBs_pfft.F:972:24: +D3dB_pfft.F:4018:35: - 972 | call srfftf(nx,A(1,i),tmpx) + 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 ...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + 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(4)/COMPLEX(4)). -D3dBs_pfft.F:972:31: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2615:31: - 972 | call srfftf(nx,A(1,i),tmpx) + 2615 | call drfftf(nx,A(1,i),tmpx) | 1 ...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + 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(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:27: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:27: - 1257 | call scfftf(ny,A(1,i),tmpy) + 2953 | call dcfftf(ny,A(1,i),tmpy) | 1 ...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + 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(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:34: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:34: - 1257 | call scfftf(ny,A(1,i),tmpy) + 2953 | call dcfftf(ny,A(1,i),tmpy) | 1 ...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + 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(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:27: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:27: - 1694 | call scfftb(nz,A(1,i),tmpz) + 3468 | call dcfftb(nz,A(1,i),tmpz) | 1 ...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + 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(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:34: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:34: - 1694 | call scfftb(nz,A(1,i),tmpz) + 3468 | call dcfftb(nz,A(1,i),tmpz) | 1 ...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + 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(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:24: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3828:24: - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) | 2 ...... - 1987 | call srfftb(nx,A(1,i),tmpx) + 3828 | call drfftb(nx,A(1,i),tmpx) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:31: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3828:31: - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) | 2 ...... - 1987 | call srfftb(nx,A(1,i),tmpx) + 3828 | call drfftb(nx,A(1,i),tmpx) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +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)), @@ -26973,8 +27009,8 @@ Making all in DMatrix make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/DMatrix' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/DMatrix' -Compiling DMatrix-mpi.F... Compiling DMatrix.F... +Compiling DMatrix-mpi.F... DMatrix-mpi.F:1626:26: 1268 | call MPI_Bcast(work2,stupid_msglen,stupid_double, @@ -27197,6 +27233,37 @@ Compiling cpsi_get_header.F... Compiling rho_check_header.F... Compiling get_psp_type.F... +cpsi_get_header.F:45:22: + + 44 | call iread(4,version,1) + | 2 + 45 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:48:22: + + 44 | call iread(4,version,1) + | 2 +...... + 48 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:57:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 56 | msglen = 3 + 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:63:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:53:25: 52 | call iread(4,version,1) @@ -27260,37 +27327,6 @@ 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:45:22: - - 44 | call iread(4,version,1) - | 2 - 45 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:48:22: - - 44 | call iread(4,version,1) - | 2 -...... - 48 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:57:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 56 | msglen = 3 - 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:63:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_check_header.F:58:25: 57 | call iread(4,version,1) @@ -27591,6 +27627,22 @@ Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... +c_balance.F:457:24: + + 390 | > A(indx), + | 2 +...... + 457 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_balance.F:475:24: + + 408 | > A(indx), + | 2 +...... + 475 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -27647,22 +27699,6 @@ 501 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). -c_balance.F:457:24: - - 390 | > A(indx), - | 2 -...... - 457 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_balance.F:475:24: - - 408 | > A(indx), - | 2 -...... - 475 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -27783,9 +27819,9 @@ Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/ion/shake' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... @@ -27797,144 +27833,144 @@ Compiling seperate_molpsp.F... Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: +seperate_molpsp.F:163:47: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: +seperate_molpsp.F:163:47: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: +seperate_molpsp.F:163:47: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: +seperate_molpsp.F:163:47: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: +seperate_molpsp.F:163:47: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: +seperate_molpsp.F:163:47: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:47: +seperate_molpsp.F:163:47: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: +seperate_pointcharge.F:176:47: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: +seperate_pointcharge.F:176:47: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: +seperate_pointcharge.F:176:47: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: +seperate_pointcharge.F:176:47: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: +seperate_pointcharge.F:176:47: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: +seperate_pointcharge.F:176:47: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:47: +seperate_pointcharge.F:176:47: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^~~~~ note: 'nion3' declared here ion.F:815:15: @@ -27983,22 +28019,22 @@ Compiling shake_chain2.F... Compiling shake_chain3.F... Compiling shake_bonddiff.F... -Compiling shake_analysis.F... Compiling molecular.F... -Compiling pspw_molecule.c... +Compiling shake_analysis.F... Compiling pspw_atom.c... Compiling pspw_bond.c... +Compiling pspw_molecule.c... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/ion/shake' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/ion/shake' +Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwpwlib.lock +ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwpwlib.a shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o +echo /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwpwlib.a +/build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwpwlib.a ion.F:1951:40: 1951 | integer function ion_rion_indx_ptr(indx) | ^ Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] -Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwpwlib.a shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o -echo /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwpwlib.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/ion/shake' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/ion/shake' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/ion' @@ -28016,11 +28052,21 @@ Compiling hgh_parse.c... Compiling cpi_parse.c... Compiling teter_parse.c... -Compiling qmmm_parse.c... Compiling carter_parse.c... +Compiling qmmm_parse.c... Compiling get_word.c... Compiling name.c... Compiling loggrid.c... +Compiling pred_cor.c... +Compiling spline.c... +get_word.c: In function 'get_line': +get_word.c:23:5: warning: old-style function definition [-Wold-style-definition] + 23 | int get_line(stream,line,maxlen) + | ^~~~~~~~ +get_word.c: In function 'to_eoln': +get_word.c:43:5: warning: old-style function definition [-Wold-style-definition] + 43 | int to_eoln(stream) + | ^~~~~~~ hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:48:14: warning: unused variable 'words' [-Wunused-variable] 48 | char words[20][80]; @@ -28046,41 +28092,6 @@ hgh_parse.c:25:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 25 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling pred_cor.c... -Compiling spline.c... -In file included from pspsolve.c:16: -rpspsolve.c: In function 'rpspsolve_': -rpspsolve.c:49:9: warning: unused variable 'soutfile' [-Wunused-variable] - 49 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ -rpspsolve.c:31:16: warning: unused variable 'l' [-Wunused-variable] - 31 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:31:10: warning: unused variable 'j' [-Wunused-variable] - 31 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:31:7: warning: unused variable 'i' [-Wunused-variable] - 31 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -cpi_parse.c: In function 'cpi_parse_': -cpi_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 60 | int argc,value; - | ^~~~ -cpi_parse.c: In function 'cpi_Spline': -cpi_parse.c:400:6: warning: old-style function definition [-Wold-style-definition] - 400 | void cpi_Spline(x,y,n,yp1,ypn,y2,u) - | ^~~~~~~~~~ -cpi_parse.c: In function 'cpi_Splint': -cpi_parse.c:460:9: warning: old-style function definition [-Wold-style-definition] - 460 | double cpi_Splint(xa,ya,y2a,n,nx,x) - | ^~~~~~~~~~ -teter_parse.c: In function 'teter_parse_': -teter_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 60 | int argc; - | ^~~~ -teter_parse.c:49:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 49 | double r0,xx; - | ^~ pred_cor.c: In function 'Predictor_In': pred_cor.c:40:9: warning: old-style function definition [-Wold-style-definition] 40 | double Predictor_In(i,y,f) @@ -28125,6 +28136,10 @@ pred_cor.c:409:9: warning: old-style function definition [-Wold-style-definition] 409 | double Derivative7_6(i,f) | ^~~~~~~~~~~~~ +loggrid.c: In function 'init_LogGrid': +loggrid.c:65:7: warning: old-style function definition [-Wold-style-definition] + 65 | void init_LogGrid(Z) + | ^~~~~~~~~~~~ pred_cor.c: In function 'Derivative7_7': pred_cor.c:442:9: warning: old-style function definition [-Wold-style-definition] 442 | double Derivative7_7(i,f) @@ -28133,10 +28148,22 @@ pred_cor.c:473:9: warning: old-style function definition [-Wold-style-definition] 473 | double Laplacian7_4(i,f) | ^~~~~~~~~~~~ +loggrid.c: In function 'dealloc_LogGrid': +loggrid.c:136:7: warning: old-style function definition [-Wold-style-definition] + 136 | void dealloc_LogGrid(grid) + | ^~~~~~~~~~~~~~~ +loggrid.c: In function 'index_r_LogGrid': +loggrid.c:170:6: warning: old-style function definition [-Wold-style-definition] + 170 | int index_r_LogGrid(r) + | ^~~~~~~~~~~~~~~ pred_cor.c: In function 'Derivative5_1': +loggrid.c: In function 'Integrate_LogGrid': pred_cor.c:506:9: warning: old-style function definition [-Wold-style-definition] 506 | double Derivative5_1(i,f) | ^~~~~~~~~~~~~ +loggrid.c:242:9: warning: old-style function definition [-Wold-style-definition] + 242 | double Integrate_LogGrid(f) + | ^~~~~~~~~~~~~~~~~ pred_cor.c: In function 'Derivative5_2': pred_cor.c:538:9: warning: old-style function definition [-Wold-style-definition] 538 | double Derivative5_2(i,f) @@ -28149,53 +28176,11 @@ pred_cor.c:608:9: warning: old-style function definition [-Wold-style-definition] 608 | double Derivative5_4(i,f) | ^~~~~~~~~~~~~ +loggrid.c: In function 'Zero_LogGrid': pred_cor.c: In function 'Derivative5_5': pred_cor.c:641:9: warning: old-style function definition [-Wold-style-definition] 641 | double Derivative5_5(i,f) | ^~~~~~~~~~~~~ -Compiling grids.c... -get_word.c: In function 'get_line': -get_word.c:23:5: warning: old-style function definition [-Wold-style-definition] - 23 | int get_line(stream,line,maxlen) - | ^~~~~~~~ -get_word.c: In function 'to_eoln': -get_word.c:43:5: warning: old-style function definition [-Wold-style-definition] - 43 | int to_eoln(stream) - | ^~~~~~~ -grids.c: In function 'init_Grids': -grids.c:40:9: warning: old-style function definition [-Wold-style-definition] - 40 | void init_Grids(Np) - | ^~~~~~~~~~ -grids.c: In function 'dealloc_Grid': -grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 142 | printf(" address: %lx\n", grid); - | ~~^ ~~~~ - | | | - | | double * - | long unsigned int -grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 147 | printf("%lx ", cur->grid); - | ~~^ ~~~~~~~~~ - | | | - | | double * - | long unsigned int -loggrid.c: In function 'init_LogGrid': -loggrid.c:65:7: warning: old-style function definition [-Wold-style-definition] - 65 | void init_LogGrid(Z) - | ^~~~~~~~~~~~ -loggrid.c: In function 'dealloc_LogGrid': -loggrid.c:136:7: warning: old-style function definition [-Wold-style-definition] - 136 | void dealloc_LogGrid(grid) - | ^~~~~~~~~~~~~~~ -loggrid.c: In function 'index_r_LogGrid': -loggrid.c:170:6: warning: old-style function definition [-Wold-style-definition] - 170 | int index_r_LogGrid(r) - | ^~~~~~~~~~~~~~~ -loggrid.c: In function 'Integrate_LogGrid': -loggrid.c:242:9: warning: old-style function definition [-Wold-style-definition] - 242 | double Integrate_LogGrid(f) - | ^~~~~~~~~~~~~~~~~ -loggrid.c: In function 'Zero_LogGrid': loggrid.c:304:9: warning: old-style function definition [-Wold-style-definition] 304 | void Zero_LogGrid(grid) | ^~~~~~~~~~~~ @@ -28215,6 +28200,10 @@ loggrid.c:408:9: warning: old-style function definition [-Wold-style-definition] 408 | void Derivative_LogGrid(f,df) | ^~~~~~~~~~~~~~~~~~ +spline.c: In function 'Spline': +spline.c:73:6: warning: old-style function definition [-Wold-style-definition] + 73 | void Spline(x,y,n,yp1,ypn,y2) + | ^~~~~~ qmmm_parse.c: In function 'qmmm_parse_': qmmm_parse.c:52:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 52 | int argc; @@ -28222,6 +28211,14 @@ qmmm_parse.c:45:41: warning: unused variable 's_sigma' [-Wunused-variable] 45 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ +spline.c: In function 'Splint': +spline.c:135:9: warning: old-style function definition [-Wold-style-definition] + 135 | double Splint(xa,ya,y2a,n,nx,x) + | ^~~~~~ +spline.c: In function 'Log_to_Linear': +spline.c:189:9: warning: old-style function definition [-Wold-style-definition] + 189 | void Log_to_Linear(ulog,rl,ulin) + | ^~~~~~~~~~~~~ carter_parse.c: In function 'carter_parse_': carter_parse.c:62:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 62 | int argc; @@ -28229,6 +28226,7 @@ carter_parse.c:54:35: warning: unused variable 'e999' [-Wunused-variable] 54 | double r2well,rcore[10],e99,e999; | ^~~~ +teter_parse.c: In function 'teter_parse_': carter_parse.c:54:31: warning: unused variable 'e99' [-Wunused-variable] 54 | double r2well,rcore[10],e99,e999; | ^~~ @@ -28244,6 +28242,9 @@ carter_parse.c:50:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] 50 | int lmax,locp,lmaxp; | ^~~~~ +teter_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 60 | int argc; + | ^~~~ carter_parse.c:48:22: warning: unused variable 'rmax' [-Wunused-variable] 48 | double drl=0.0,rmax; | ^~~~ @@ -28253,6 +28254,9 @@ carter_parse.c:46:7: warning: unused variable 'psil' [-Wunused-variable] 46 | **psil, | ^~~~ +teter_parse.c:49:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 49 | double r0,xx; + | ^~ carter_parse.c:45:66: warning: unused variable 'sc_drhol' [-Wunused-variable] 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~~ @@ -28277,28 +28281,29 @@ carter_parse.c:42:18: warning: unused variable 'l' [-Wunused-variable] 42 | int i,k,l,p,p1; | ^ +spline.c: In function 'Log_to_Linear_zero': carter_parse.c:41:15: warning: unused variable 'nl' [-Wunused-variable] 41 | int *nl; | ^~ -carter_parse.c:39:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] - 39 | double over_fourpi; - | ^~~~~~~~~~~ -spline.c: In function 'Spline': -spline.c:73:6: warning: old-style function definition [-Wold-style-definition] - 73 | void Spline(x,y,n,yp1,ypn,y2) - | ^~~~~~ -spline.c: In function 'Splint': -spline.c:135:9: warning: old-style function definition [-Wold-style-definition] - 135 | double Splint(xa,ya,y2a,n,nx,x) - | ^~~~~~ -spline.c: In function 'Log_to_Linear': -spline.c:189:9: warning: old-style function definition [-Wold-style-definition] - 189 | void Log_to_Linear(ulog,rl,ulin) - | ^~~~~~~~~~~~~ -spline.c: In function 'Log_to_Linear_zero': spline.c:232:9: warning: old-style function definition [-Wold-style-definition] 232 | void Log_to_Linear_zero(ulog,rl,ulin) | ^~~~~~~~~~~~~~~~~~ +carter_parse.c:39:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] + 39 | double over_fourpi; + | ^~~~~~~~~~~ +Compiling grids.c... +cpi_parse.c: In function 'cpi_parse_': +cpi_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 60 | int argc,value; + | ^~~~ +cpi_parse.c: In function 'cpi_Spline': +cpi_parse.c:400:6: warning: old-style function definition [-Wold-style-definition] + 400 | void cpi_Spline(x,y,n,yp1,ypn,y2,u) + | ^~~~~~~~~~ +cpi_parse.c: In function 'cpi_Splint': +cpi_parse.c:460:9: warning: old-style function definition [-Wold-style-definition] + 460 | double cpi_Splint(xa,ya,y2a,n,nx,x) + | ^~~~~~~~~~ get_word.c: In function 'get_line': get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] 33 | if (c=='\n') @@ -28306,12 +28311,45 @@ get_word.c:28:11: note: 'c' was declared here 28 | int c,i; | ^ +In file included from pspsolve.c:16: +rpspsolve.c: In function 'rpspsolve_': +rpspsolve.c:49:9: warning: unused variable 'soutfile' [-Wunused-variable] + 49 | char *soutfile = (char *) malloc (m0 + m2 + 9); + | ^~~~~~~~ +rpspsolve.c:31:16: warning: unused variable 'l' [-Wunused-variable] + 31 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:31:10: warning: unused variable 'j' [-Wunused-variable] + 31 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:31:7: warning: unused variable 'i' [-Wunused-variable] + 31 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +grids.c: In function 'init_Grids': +grids.c:40:9: warning: old-style function definition [-Wold-style-definition] + 40 | void init_Grids(Np) + | ^~~~~~~~~~ +grids.c: In function 'dealloc_Grid': +grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 142 | printf(" address: %lx\n", grid); + | ~~^ ~~~~ + | | | + | | double * + | long unsigned int +grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 147 | printf("%lx ", cur->grid); + | ~~^ ~~~~~~~~~ + | | | + | | double * + | long unsigned int Compiling atom.c... Compiling schrodin.c... +Compiling pauli.c... atom.c: In function 'Thomas_Fermi': atom.c:278:1: warning: old-style function definition [-Wold-style-definition] 278 | Thomas_Fermi (Z, Vtmp) | ^~~~~~~~~~~~ +Compiling dirac.c... atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; @@ -28328,6 +28366,17 @@ atom.c:723:1: warning: old-style function definition [-Wold-style-definition] 723 | set_Solver_Atom (solver) | ^~~~~~~~~~~~~~~ +pauli.c: In function 'R_Pauli': +pauli.c:31:6: warning: old-style function definition [-Wold-style-definition] + 31 | void R_Pauli(n,l,Z,v,mch,Eig,u,uprime) + | ^~~~~~~ +pauli.c: In function 'R_Pauli_Fixed_E': +pauli.c:354:6: warning: old-style function definition [-Wold-style-definition] + 354 | void R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) + | ^~~~~~~~~~~~~~~ +pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 365 | node, + | ^~~~ schrodin.c: In function 'R_Schrodinger': schrodin.c:31:6: warning: old-style function definition [-Wold-style-definition] 31 | void R_Schrodinger(n,l,v,mch,Eig,u,uprime) @@ -28340,19 +28389,6 @@ schrodin.c:377:6: warning: old-style function definition [-Wold-style-definition] 377 | void R_Schrodinger_Fixed_Logderiv(n,l,v,match,u_logderiv,Eig,u,uprime) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling pauli.c... -pauli.c: In function 'R_Pauli': -pauli.c:31:6: warning: old-style function definition [-Wold-style-definition] - 31 | void R_Pauli(n,l,Z,v,mch,Eig,u,uprime) - | ^~~~~~~ -pauli.c: In function 'R_Pauli_Fixed_E': -Compiling dirac.c... -pauli.c:354:6: warning: old-style function definition [-Wold-style-definition] - 354 | void R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) - | ^~~~~~~~~~~~~~~ -pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 365 | node, - | ^~~~ Compiling zora.c... dirac.c: In function 'R_Dirac': dirac.c:114:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] @@ -28394,6 +28430,7 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ +Compiling dft.c... zora.c: In function 'R_ZORA': zora.c:116:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 116 | Derivative_LogGrid (v, dv); @@ -28415,17 +28452,16 @@ 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; | ^~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ -Compiling dft.c... Compiling hartree.c... +dft.c: In function 'R_Screening_Cut': +dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] + 140 | int k,NN,n0,n1=0; + | ^~ +hartree.c: In function 'R_Hartree': +hartree.c:33:9: warning: old-style function definition [-Wold-style-definition] + 33 | double R_Hartree(n,charge,Vh) + | ^~~~~~~~~ Compiling dirac_exchange.c... -Compiling perdew_wang.c... dirac_exchange.c: In function 'set_Dirac_alpha': dirac_exchange.c:24:6: warning: old-style function definition [-Wold-style-definition] 24 | void set_Dirac_alpha(aa) @@ -28434,10 +28470,24 @@ dirac_exchange.c:59:7: warning: old-style function definition [-Wold-style-definition] 59 | void R_Dirac_Exchange(rho,Vx,Ex,Px) | ^~~~~~~~~~~~~~~~ -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 perdew_wang.c... +Compiling perdew_zunger.c... +dft.c:150:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] + 150 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:11: note: 'r0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ +dft.c:150:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] + 150 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:21: note: 'v0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ +perdew_zunger.c: In function 'R_Perdew_Zunger': +perdew_zunger.c:47:7: warning: old-style function definition [-Wold-style-definition] + 47 | void R_Perdew_Zunger(rho,Vc,Ec,Pc) + | ^~~~~~~~~~~~~~~ perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:36:7: warning: old-style function definition [-Wold-style-definition] 36 | void R_Perdew_Wang(rho,Vc_out,Ec_out,Pc_out) @@ -28448,11 +28498,6 @@ perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^~~~~~~~ -Compiling perdew_zunger.c... -perdew_zunger.c: In function 'R_Perdew_Zunger': -perdew_zunger.c:47:7: warning: old-style function definition [-Wold-style-definition] - 47 | void R_Perdew_Zunger(rho,Vc,Ec,Pc) - | ^~~~~~~~~~~~~~~ perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; | ^~~~~~~~~~~~~~~ @@ -28462,12 +28507,7 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -hartree.c: In function 'R_Hartree': -hartree.c:33:9: warning: old-style function definition [-Wold-style-definition] - 33 | double R_Hartree(n,charge,Vh) - | ^~~~~~~~~ Compiling vosko.c... -Compiling pbe_exchange.c... vosko.c: In function 'R_Vosko': vosko.c:77:7: warning: old-style function definition [-Wold-style-definition] 77 | void R_Vosko(rho,Vc,Ec,Pc) @@ -28481,37 +28521,29 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ +Compiling pbe_exchange.c... Compiling pbe_correlation.c... +Compiling revpbe_exchange.c... pbe_exchange.c: In function 'R_PBE96_Exchange': +pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] 32 | void R_PBE96_Exchange(rho,Vx,Ex,Px) | ^~~~~~~~~~~~~~~~ -pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:39:7: warning: old-style function definition [-Wold-style-definition] 39 | void R_PBE96_Correlation(rho,Vc_out,Ec_out,Pc_out) | ^~~~~~~~~~~~~~~~~~~ +pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 50 | double sevensixth; | ^~~~~~~~~~ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -dft.c:150:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] - 150 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:11: note: 'r0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -dft.c:150:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] - 150 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:21: note: 'v0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... +Compiling becke_exchange.c... +Compiling lyp_correlation.c... revpbe_exchange.c: In function 'R_revPBE_Exchange': revpbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] 32 | void R_revPBE_Exchange(rho,Vx,Ex,Px) @@ -28519,7 +28551,23 @@ revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ -Compiling revpbe_correlation.c... +schrodin.c: In function 'R_Schrodinger': +schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] + 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ +lyp_correlation.c: In function 'R_LYP_Correlation': +lyp_correlation.c:16:7: warning: old-style function definition [-Wold-style-definition] + 16 | void R_LYP_Correlation(rho,Vc,Ec,Pc) + | ^~~~~~~~~~~~~~~~~ +lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] + 37 | double norm; + | ^~~~ +lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] + 27 | double smallnumber; + | ^~~~~~~~~~~ revpbe_correlation.c: In function 'R_revPBE_Correlation': revpbe_correlation.c:41:7: warning: old-style function definition [-Wold-style-definition] 41 | void R_revPBE_Correlation(rho,Vc_out,Ec_out,Pc_out) @@ -28530,8 +28578,6 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -Compiling becke_exchange.c... -Compiling lyp_correlation.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:19:6: warning: old-style function definition [-Wold-style-definition] 19 | void R_Becke_Exchange(rho,Vx,Ex,Px) @@ -28539,16 +28585,6 @@ becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; | ^~~~ -lyp_correlation.c: In function 'R_LYP_Correlation': -lyp_correlation.c:16:7: warning: old-style function definition [-Wold-style-definition] - 16 | void R_LYP_Correlation(rho,Vc,Ec,Pc) - | ^~~~~~~~~~~~~~~~~ -lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] - 37 | double norm; - | ^~~~ -lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] - 27 | double smallnumber; - | ^~~~~~~~~~~ becke_exchange.c:59:13: warning: variable 'G2' set but not used [-Wunused-but-set-variable] 59 | double *G2; | ^~ @@ -28582,10 +28618,23 @@ Compiling hamann.c... Compiling troullier.c... Compiling xpansion.c... +hamann.c: In function 'Suggested_Param_Hamann': +hamann.c:45:9: warning: old-style function definition [-Wold-style-definition] + 45 | void Suggested_Param_Hamann(num_states_psp,n_psp,l_psp, + | ^~~~~~~~~~~~~~~~~~~~~~ +hamann.c: In function 'solve_Hamann': +hamann.c:163:9: warning: old-style function definition [-Wold-style-definition] + 163 | void solve_Hamann(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, + | ^~~~~~~~~~~~ +Compiling gaussj.c... troullier.c: In function 'Suggested_Param_Troullier': troullier.c:46:9: warning: old-style function definition [-Wold-style-definition] 46 | void Suggested_Param_Troullier(num_states_psp,n_psp,l_psp, | ^~~~~~~~~~~~~~~~~~~~~~~~~ +pspsolve.c: In function 'pspsolve_': +pspsolve.c:40:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] + 40 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; + | ^~~~~~~~~~ troullier.c: In function 'solve_Troullier': troullier.c:155:9: warning: old-style function definition [-Wold-style-definition] 155 | void solve_Troullier(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, @@ -28593,28 +28642,7 @@ 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 'Suggested_Param_Hamann': -hamann.c:45:9: warning: old-style function definition [-Wold-style-definition] - 45 | void Suggested_Param_Hamann(num_states_psp,n_psp,l_psp, - | ^~~~~~~~~~~~~~~~~~~~~~ -hamann.c: In function 'solve_Hamann': -hamann.c:163:9: warning: old-style function definition [-Wold-style-definition] - 163 | void solve_Hamann(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, - | ^~~~~~~~~~~~ -Compiling gaussj.c... Compiling vanderbilt.c... -vanderbilt.c: In function 'Suggested_Param_Vanderbilt': -vanderbilt.c:46:9: warning: old-style function definition [-Wold-style-definition] - 46 | void Suggested_Param_Vanderbilt(num_states_psp,n_psp,l_psp, - | ^~~~~~~~~~~~~~~~~~~~~~~~~~ -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:169:9: warning: old-style function definition [-Wold-style-definition] - 169 | void solve_Vanderbilt(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, - | ^~~~~~~~~~~~~~~~ -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ -Compiling xpansion2.c... gaussj.c: In function 'gaussj': gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] 62 | if (irow != icol) @@ -28628,6 +28656,25 @@ gaussj.c:27:14: note: 'irow' was declared here 27 | int icol,irow; | ^~~~ +vanderbilt.c: In function 'Suggested_Param_Vanderbilt': +vanderbilt.c:46:9: warning: old-style function definition [-Wold-style-definition] + 46 | void Suggested_Param_Vanderbilt(num_states_psp,n_psp,l_psp, + | ^~~~~~~~~~~~~~~~~~~~~~~~~~ +vanderbilt.c: In function 'solve_Vanderbilt': +vanderbilt.c:169:9: warning: old-style function definition [-Wold-style-definition] + 169 | void solve_Vanderbilt(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, + | ^~~~~~~~~~~~~~~~ +vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 209 | double al,amesh,Zion; + | ^~~~~ +Compiling xpansion2.c... +Compiling psp1d.c... +hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 455 | R_Screening_Cut(Vc); + | ^~~~~~~~~~~~~~~~~~~ +hamann.c:209:23: note: 'w1l_prime' was declared here + 209 | double *w1l,*w1l_prime, + | ^~~~~~~~~ xpansion2.c: In function 'dp_xpansion2': xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; @@ -28644,7 +28691,6 @@ 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... psp1d.c: In function 'print_Psp': psp1d.c:606:9: warning: old-style function definition [-Wold-style-definition] 606 | void print_Psp(fp) @@ -28653,42 +28699,15 @@ psp1d.c:681:6: warning: old-style function definition [-Wold-style-definition] 681 | void set_Solver_Psp(solver) | ^~~~~~~~~~~~~~ +Compiling debug.c... Compiling generate_rho_semicore.c... -hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 455 | R_Screening_Cut(Vc); - | ^~~~~~~~~~~~~~~~~~~ -hamann.c:209:23: note: 'w1l_prime' was declared here - 209 | double *w1l,*w1l_prime, - | ^~~~~~~~~ +Compiling rhamann.c... +Compiling rtroullier.c... generate_rho_semicore.c: In function 'generate_rho_semicore': generate_rho_semicore.c:23:7: warning: old-style function definition [-Wold-style-definition] 23 | void generate_rho_semicore(semicore_type,rho_core,r_semicore,rho_semicore) | ^~~~~~~~~~~~~~~~~~~~~ -pspsolve.c: In function 'pspsolve_': -xpansion.c: In function 'get_c0_c10': -xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] - 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); - | ~~~~~~^~~~~~~ -xpansion.c:281:12: note: 'ddelta' was declared here - 281 | double ddelta; - | ^~~~~~ -pspsolve.c:40:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] - 40 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; - | ^~~~~~~~~~ -xpansion.c: In function 'get_c0_c12': -xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] - 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); - | ~~~~~~^~~~~~~ -xpansion.c:376:12: note: 'ddelta' was declared here - 376 | double ddelta; - | ^~~~~~ -Compiling debug.c... -Compiling rhamann.c... -Compiling rtroullier.c... -Compiling rpsp.c... -Making all in paw_atom rhamann.c: In function 'Suggested_Param_RelHamann': -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ @@ -28696,6 +28715,7 @@ rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; | ^~~~~ +Compiling rpsp.c... rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -28717,6 +28737,22 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +xpansion.c: In function 'get_c0_c10': +xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] + 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); + | ~~~~~~^~~~~~~ +xpansion.c:281:12: note: 'ddelta' was declared here + 281 | double ddelta; + | ^~~~~~ +Making all in paw_atom +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' +xpansion.c: In function 'get_c0_c12': +xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] + 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); + | ~~~~~~^~~~~~~ +xpansion.c:376:12: note: 'ddelta' was declared here + 376 | double ddelta; + | ^~~~~~ 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); @@ -28729,21 +28765,22 @@ Compiling paw_atom.c... Compiling paw_basis.c... Compiling paw_scattering.c... -Compiling paw_orbitals.c... Compiling paw_schrodin.c... +Compiling paw_pauli.c... +Compiling paw_orbitals.c... Compiling paw_kinetic_energy.c... -Compiling paw_dirac_exchange.c... Compiling paw_potential.c... -Compiling paw_pauli.c... +Compiling paw_dirac_exchange.c... Compiling paw_vosko.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_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; + | ^~~~~ +Compiling paw_hartree.c... paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:76:11: warning: unused variable 'full_filename' [-Wunused-variable] 76 | char *full_filename = (char *) malloc(m9+25+5); @@ -28898,6 +28935,30 @@ paw_atom_driver.c:35:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 35 | int lmax_out,locp_out; | ^~~~~~~~ +paw_pauli.c: In function 'paw_R_Pauli': +paw_pauli.c:37:5: warning: old-style function definition [-Wold-style-definition] + 37 | int paw_R_Pauli(n,l,Z,v,Eig,u,uprime) + | ^~~~~~~~~~~ +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': +paw_pauli.c:345:5: warning: old-style function definition [-Wold-style-definition] + 345 | int paw_R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) + | ^~~~~~~~~~~~~~~~~~~ +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ +paw_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; + | ^~~~~ +Compiling paw_core.c... +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; @@ -28909,39 +28970,14 @@ paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ -paw_pauli.c: In function 'paw_R_Pauli': +Compiling paw_comp_charge.c... paw_potential.c: In function 'paw_print_paw_potential_to_file': -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_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_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:37:5: warning: old-style function definition [-Wold-style-definition] - 37 | int paw_R_Pauli(n,l,Z,v,Eig,u,uprime) - | ^~~~~~~~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:345:5: warning: old-style function definition [-Wold-style-definition] - 345 | int paw_R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) - | ^~~~~~~~~~~~~~~~~~~ -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ -paw_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_hartree.c... -Compiling paw_core.c... -Compiling paw_comp_charge.c... Compiling paw_ion.c... Compiling paw_matrix_elements.c... Compiling paw_pred_cor.c... @@ -29031,18 +29067,17 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_filefind.F... +Compiling nwpw_rdf.F... +Compiling pair_dist2.F... +Compiling pair_dist.F... Compiling nwpw_scratch.F... -Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... -Compiling nwpw_spline.F... -Compiling kerker_G.F... Compiling nwpw_interp.F... +Compiling nwpw_spline.F... +Compiling nwpw_list.F... Compiling cpmd_properties.F... -Compiling nwpw_rdf.F... -Compiling pair_dist.F... -Compiling pair_dist2.F... +Compiling kerker_G.F... Compiling pair_distab.F... -Compiling auto_corr.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -29051,6 +29086,8 @@ 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 auto_corr.F... +Compiling generate_unfolded_xyz.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -29058,22 +29095,21 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... Compiling psi_filefind.F... -Compiling v_psi_filefind.F... Compiling getfilling.F... +Compiling v_psi_filefind.F... Compiling CIF_write.F... -Compiling densityofstates.F... Compiling MOTION_nframes.F... +Compiling densityofstates.F... Compiling spdf_name.F... Compiling cell.F... Compiling cellgeometry.F... Compiling cpsi_data.F... -Compiling butter.F... Compiling psi_data.F... +Compiling butter.F... Compiling print_elapsed_time.F... Compiling log_integrate.F... cpsi_data.F:529:36: @@ -29114,26 +29150,6 @@ nwpw_talker.c:197:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 197 | int sock = 0, valread; | ^~~~~~~ -nwpw_emachine.c: In function 'nwpw_gencode': -nwpw_emachine.c:178:40: warning: unused variable 'tmpss' [-Wunused-variable] - 178 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:178:31: warning: unused variable 'tmps' [-Wunused-variable] - 178 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine': -nwpw_emachine.c:472:30: warning: unused variable 'arg4' [-Wunused-variable] - 472 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_fmachine': -nwpw_emachine.c:663:30: warning: unused variable 'arg4' [-Wunused-variable] - 663 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:945:8: warning: unused variable 'i' [-Wunused-variable] - 945 | int i; - | ^ -Compiling task_paulsmatrix.F... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -29158,18 +29174,30 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +nwpw_emachine.c: In function 'nwpw_gencode': +nwpw_emachine.c:178:40: warning: unused variable 'tmpss' [-Wunused-variable] + 178 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~~ +nwpw_emachine.c:178:31: warning: unused variable 'tmps' [-Wunused-variable] + 178 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~ +Compiling task_paulsmatrix.F... +nwpw_emachine.c: In function 'nwpw_emachine': +nwpw_emachine.c:472:30: warning: unused variable 'arg4' [-Wunused-variable] + 472 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_fmachine': +nwpw_emachine.c:663:30: warning: unused variable 'arg4' [-Wunused-variable] + 663 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine_parse_': +nwpw_emachine.c:945:8: warning: unused variable 'i' [-Wunused-variable] + 945 | int i; + | ^ Compiling nwpw_cosmo.F... Compiling nwpw_born.F... Compiling nwpw_cdft.F... Compiling nwpw_fftpack3d.F... -nwpw_cdft.F:65:32: - - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 -...... - 65 | > nion,dbl_mb(qcdft(1)))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -29226,6 +29254,14 @@ 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)) @@ -29234,8 +29270,6 @@ 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... nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -29300,8 +29334,10 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling nwpw_gintegrals3.F... +Compiling nwpw_gaunt.F... +Compiling nwpw_compcharge.F... Compiling nwpw_xc.F... +Compiling nwpw_gintegrals3.F... Compiling nwpw_vosko.F... Compiling nwpw_gga.F... Compiling nwpw_SpecialKummer.F... @@ -29664,9 +29700,9 @@ Making all in MetaDynamics make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/MetaDynamics' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/MetaDynamics' +Compiling metadynamics_aux.F... Compiling metadynamics_input.F... Compiling metadynamics.F... -Compiling metadynamics_aux.F... metadynamics_aux.F:227:14: 227 | C1 = metadynamics_coordnumber(sprik,n,m,r0, @@ -30851,9 +30887,9 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/md_xs' Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' -Compiling feff6Lib.F... -Compiling md_xs.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) @@ -30978,10 +31014,10 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/nwpwxc' Compiling nwpwxc_block.F... Compiling nwpwxc_add.F... -Compiling nwpwxc_query.F... +Compiling nwpwxc_vdw3d.F... Compiling nwpwxc_nwchem.F... +Compiling nwpwxc_query.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/nwpwxc' -Compiling nwpwxc_vdw3d.F... nwpwxc_nwchem.F:256:33: 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) @@ -31014,8 +31050,8 @@ 366 | status=status.and.rtdb_get(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling nwpwxc_x_att.F... Compiling nwpwxc_eval.F... +Compiling nwpwxc_x_att.F... Compiling nwpwxc_x_b88.F... Compiling nwpwxc_x_bnl.F... Compiling nwpwxc_x_camb88.F... @@ -31041,23 +31077,22 @@ Compiling nwpwxc_c_b95.F... Compiling nwpwxc_c_ft97.F... Compiling nwpwxc_c_lyp.F... -Compiling nwpwxc_c_m05.F... Compiling nwpwxc_c_m06.F... +Compiling nwpwxc_c_m05.F... Compiling nwpwxc_c_m11.F... Compiling nwpwxc_c_opt.F... Compiling nwpwxc_c_p91.F... Compiling nwpwxc_c_p91_vwn5.F... Compiling nwpwxc_c_pw91lda.F... Compiling nwpwxc_c_sogga.F... -Compiling nwpwxc_c_pbe.F... Compiling nwpwxc_c_Mpbe.F... +Compiling nwpwxc_c_pbe.F... Compiling nwpwxc_c_pkzb99.F... Compiling nwpwxc_c_tpss03.F... Compiling nwpwxc_c_vs98.F... Compiling nwpwxc_c_lsda.F... Compiling nwpwxc_c_vwn1.F... Compiling nwpwxc_c_vwn1_rpa.F... -Compiling nwpwxc_c_vwn2.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -31069,15 +31104,18 @@ | ^~~ note: 'ccc' was declared here Compiling nwpwxc_c_vwn3.F... +Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn4.F... -Compiling nwpwxc_c_vwn5.F... Compiling nwpwxc_c_op.F... +Compiling nwpwxc_c_vwn5.F... Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... -Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... +Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_c_b97.F... +Compiling nwpwxc_xc_kt1.F... +Compiling nwpwxc_c_spbe.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -31085,7 +31123,8 @@ 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_x_ssbD_1.F... +Compiling nwpwxc_c_perdew81.F... nwpwxc_vdw3c.F:3035:9: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -31107,7 +31146,6 @@ 612 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:1311:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31172,8 +31210,6 @@ 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) -Compiling nwpwxc_x_ssbD_1.F... -Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... @@ -31184,7 +31220,6 @@ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... -Compiling nwpwxc_c_scan.F... nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -31197,6 +31232,7 @@ nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here 553 | double Gec_b0_rb,Gec_b0_rbrb; | ^~~~~~~~~ +Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh using existing dftd3.tgz patching file nwpwxc_vdw3a.F @@ -31408,8 +31444,8 @@ Compiling dipole_efield.F... Compiling orthocheck.f... Compiling psi.F... -Compiling geodesic.F... Compiling psi_spin2.F... +Compiling geodesic.F... Compiling geodesic2.F... Compiling Grassman.F... Compiling psi_dmatrix.F... @@ -31439,23 +31475,6 @@ 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi_dmatrix.F:338:20: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_dmatrix.F:269:22: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rho_read.F... psi_write.F:105:26: 104 | call iwrite(6,version,1) @@ -31519,21 +31538,6 @@ 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) psi_read.F:93:25: 92 | call iread(5,version,1) @@ -31661,7 +31665,40 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_dmatrix.F:338:20: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_dmatrix.F:269:22: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rho_read.F... +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... v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -31669,6 +31706,13 @@ 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_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_read.F:92:22: 88 | call iread(5,version,1) @@ -31693,15 +31737,6 @@ 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_write.F... -Compiling psi_new.F... -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) @@ -31710,6 +31745,8 @@ 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling psi_new.F... +Compiling v_psi_new.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -31718,10 +31755,10 @@ 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) @@ -31816,7 +31853,6 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling polarizability.F... Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... psi.F:5993:40: @@ -32374,19 +32410,19 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lib/coulomb' Making all in exchange-correlation make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' Making all in vdw-DF +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... Compiling v_exc.F... Compiling v_dirac.F... -Compiling v_bwexc.F... Compiling v_mexc.F... -Compiling pbesol.f... +Compiling v_bwexc.F... Compiling v_bwexc_euv.F... Compiling nwpw_meta_gga.F... Compiling pbe96.f... +Compiling pbesol.f... Compiling revpbe.f... Compiling blyp.f... nwpw_meta_gga.F:163:39: @@ -32406,6 +32442,27 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling b3lyp.F... +Compiling bnl2007_x.F... +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:30: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^~~~~~~ +note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:30: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^~~~~~~ +note: 'xfdn' declared here v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -32506,27 +32563,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here -Compiling bnl2007_x.F... -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:30: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~~ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:30: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~~ -note: 'xfdn' declared here Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... @@ -32854,16 +32890,8 @@ Compiling psp_stress.F... Compiling semicore.F... Compiling semicore_force.F... -Compiling psp_ld.F... Compiling psp_U.F... -semicore.F:549:32: - - 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 549 | call ycopy(n2ft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling psp_ld.F... psp_stress.F:558:22: 557 | call iread(5,version,1) @@ -32884,6 +32912,14 @@ 705 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) +semicore.F:549:32: + + 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) + | 2 +...... + 549 | call ycopy(n2ft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). semicore.F:573:32: 573 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) @@ -32940,26 +32976,6 @@ 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:29: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^~~~~~~~~~ -note: 'density' declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:29: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^~~~~~~~~~ -note: 'density' declared here psp_olddebug.F:227:72: 227 | > dbl_mb(sum(1)+3*(n-1))) @@ -32990,6 +33006,26 @@ 35 | integer G(3),npack1,nion,nu | ^~~~ note: 'g[2]' was declared here +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:29: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^~~~~~~~~~ +note: 'density' declared here +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:29: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^~~~~~~~~~ +note: 'density' declared here paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -33181,6 +33217,36 @@ 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:200:15: + + 200 | integer G(3),npack1,nion,nu + | ^~~~ +note: 'g[0]' was declared here +psp_U.F:396:72: + + 396 | > dbl_mb(asum(1)+1+3*(n-1))) + | ^ +Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:15: + + 200 | integer G(3),npack1,nion,nu + | ^~~~ +note: 'g[1]' was declared here +psp_U.F:398:72: + + 398 | > dbl_mb(asum(1)+2+3*(n-1))) + | ^ +Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:15: + + 200 | integer G(3),npack1,nion,nu + | ^~~~ +note: 'g[2]' was declared here psp.F:4336:22: 4334 | call iread(5,psp_type,1) @@ -33522,36 +33588,6 @@ 4808 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) -psp_U.F:394:72: - - 394 | > dbl_mb(asum(1)+3*(n-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:15: - - 200 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[0]' was declared here -psp_U.F:396:72: - - 396 | > dbl_mb(asum(1)+1+3*(n-1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:15: - - 200 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[1]' was declared here -psp_U.F:398:72: - - 398 | > dbl_mb(asum(1)+2+3*(n-1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:15: - - 200 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[2]' was declared here paw.F:1195:72: 1195 | call Pack_tt_idot(0,dbl_mb(G(1)),dbl_mb(xtmp(1)),fion(1,ii)) @@ -33680,6 +33716,46 @@ 79 | call ycopy(max_list*max_list,B,1,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +pspw_lmbfgs3.F:80:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_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_rmmdiis.F:144:41: + + 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) + | 2 +...... + 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_rmmdiis.F:149:25: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:149:33: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -33720,14 +33796,6 @@ 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs3.F:80:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -33768,38 +33836,6 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs3.F:93:25: - - 86 | > dbl_mb(ss(1)), - | 2 -...... - 93 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:144:41: - - 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) - | 2 -...... - 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_rmmdiis.F:149:25: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:149:33: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libpspw.lock @@ -33916,24 +33952,8 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling kbpp_ray.F... Compiling setup_kbpp.f... -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) +Compiling kbpp_ray.F... psp_stress_formatter.F:79:33: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -33950,93 +33970,110 @@ 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) -hghppv1.F:121:27: +psp_formatter.F:78:33: - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 + 78 | > mt_dbl,1,rlocal) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghppv1.F:359:23: +pawppv1.F:120:48: - 357 | call iwrite(2,psp_type,1) + 112 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 120 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pawppv1.F:430:23: + + 428 | call iwrite(2,psp_type,1) | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) + 429 | call iwrite(2,version,1) + 430 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:362:23: +kbppv3.F:110:48: - 360 | call dwrite(2,unita,9) + 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pawppv1.F:434:23: + + 431 | call dwrite(2,unita,9) | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) +...... + 434 | 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: +pawppv1.F:435:23: - 360 | call dwrite(2,unita,9) + 431 | call dwrite(2,unita,9) | 2 ...... - 363 | call dwrite(2,zv,1) + 435 | 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: +pawppv1.F:452:41: - 360 | call dwrite(2,unita,9) + 431 | call dwrite(2,unita,9) | 2 ...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) + 452 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: +pawppv1.F:454:23: - 360 | call dwrite(2,unita,9) + 431 | call dwrite(2,unita,9) | 2 ...... - 382 | call dwrite(2,rcore,1) + 454 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:120:48: +pawppv1.F:465:23: - 112 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 + 431 | call dwrite(2,unita,9) + | 2 ...... - 120 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:100:27: + 465 | call dwrite(2,core_kin_energy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:466:23: - 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: + 431 | call dwrite(2,unita,9) + | 2 +...... + 466 | call dwrite(2,core_ion_energy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:471:23: - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 + 431 | call dwrite(2,unita,9) + | 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: + 471 | call dwrite(2,log_amesh,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:472:23: - 321 | call iwrite(2,version,1) + 431 | call dwrite(2,unita,9) | 2 - 322 | call iwrite(2,ngrid,3) +...... + 472 | call dwrite(2,r1,1) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:110:48: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:473:23: - 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 + 431 | call dwrite(2,unita,9) + | 2 ...... - 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 473 | call dwrite(2,rmax,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3.F:371:23: 369 | call iwrite(2,psp_type,1) @@ -34077,100 +34114,99 @@ 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:430:23: - - 428 | call iwrite(2,psp_type,1) - | 2 - 429 | call iwrite(2,version,1) - 430 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pawppv1.F:434:23: +pawppv1.F:474:23: 431 | call dwrite(2,unita,9) | 2 ...... - 434 | call dwrite(2,amass,1) + 474 | call dwrite(2,sigma,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:435:23: +pawppv1.F:475:23: 431 | call dwrite(2,unita,9) | 2 ...... - 435 | call dwrite(2,zv,1) + 475 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:452:41: +psp_formatter.F:98:58: - 431 | call dwrite(2,unita,9) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 452 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:454:23: + 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) +kbppv3-stress.F:100:27: - 431 | call dwrite(2,unita,9) - | 2 + 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 ...... - 454 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:465:23: + 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: - 431 | call dwrite(2,unita,9) + 321 | call iwrite(2,version,1) | 2 -...... - 465 | call dwrite(2,core_kin_energy,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) -pawppv1.F:466:23: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:121:27: - 431 | call dwrite(2,unita,9) - | 2 + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 ...... - 466 | call dwrite(2,core_ion_energy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:471:23: + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghppv1.F:359:23: - 431 | call dwrite(2,unita,9) + 357 | call iwrite(2,psp_type,1) | 2 -...... - 471 | call dwrite(2,log_amesh,1) + 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) (rank-1 and scalar) -pawppv1.F:472:23: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:362:23: - 431 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 -...... - 472 | call dwrite(2,r1,1) + 361 | call cwrite(2,atom,2) + 362 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:473:23: +hghppv1.F:363:23: - 431 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 ...... - 473 | call dwrite(2,rmax,1) + 363 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:474:23: +hghppv1.F:380:41: - 431 | call dwrite(2,unita,9) - | 2 + 360 | call dwrite(2,unita,9) + | 2 ...... - 474 | call dwrite(2,sigma,1) - | 1 + 380 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:475:23: +hghppv1.F:382:23: - 431 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 ...... - 475 | call dwrite(2,zion,1) + 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbppv3.f... @@ -34217,29 +34253,6 @@ Compiling integrate_paw_ray.F... Compiling kbppv3d.F... Compiling kbppv3d_stress.F... -kbppv3d_stress.F:102:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3d_stress.F:106:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d_stress.F:321:23: - - 320 | call iwrite(2,version,1) - | 2 - 321 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -34280,6 +34293,29 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3d_stress.F:102:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3d_stress.F:106:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3d_stress.F:321:23: + + 320 | call iwrite(2,version,1) + | 2 + 321 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbppv3d.f... Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... @@ -34366,7 +34402,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... kbppv3d.F:297:72: 297 | > ierr) @@ -34402,6 +34437,7 @@ 184 | call Parallel_Brdcst_values(MASTER,msglen,dbl_mb(wp_indx)) | ^ Warning: 'wp_indx' may be used uninitialized [-Wmaybe-uninitialized] +Compiling integrate_kbppv3e_new.f... kbppv3d.F:39:32: 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx @@ -34444,24 +34480,16 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/makepsi' Compiling wvfnc_init_input.F... Compiling wvfnc_init.F... -Compiling wvfnc_expander_input.F... Compiling wvfnc_new.F... -Compiling wvfnc_reformat.F... +Compiling wvfnc_expander_input.F... Compiling wvfnc_expander.F... +Compiling wvfnc_reformat.F... Compiling wvfnc_ionize.F... Compiling wvfnc_adjust.F... -Compiling v_wvfnc_init_input.F... Compiling wvfnc_convert_restricted.F... +Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... Compiling v_wvfnc_new.F... -wvfnc_init_input.F:244:43: - - 234 | > mt_int,1,nup)) - | 2 -...... - 244 | > mt_int,(4*nup+1),up_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) wvfnc_reformat.F:67:19: 66 | call iread(5,version,1) @@ -34508,230 +34536,168 @@ 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_init_input.F: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: +v_wvfnc_init_input.F:154:35: - 234 | > mt_int,1,nup)) + 144 | > mt_int,1,nup)) | 2 ...... - 254 | > mt_log,1,restricted)) + 154 | > 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: +wvfnc_ionize.F:84:19: - 168 | call iwrite(6,version,1) + 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 - 169 | call iwrite(6,ngrid,3) + 102 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:172:20: +wvfnc_ionize.F:105:20: - 168 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 ...... - 172 | call iwrite(6,ne,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_new.F:199:26: +wvfnc_ionize.F:128:23: - 170 | call dwrite(6,unita,9) - | 2 + 85 | call dread(5,unita,9) + | 2 ...... - 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 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_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: +wvfnc_ionize.F:134:26: - 170 | call dwrite(6,unita,9) - | 2 + 103 | 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_expander.F:63:19: + 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_convert_restricted.F:60:19: - 62 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 - 63 | call iread(5,ngrid,3) + 60 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:66:19: +wvfnc_convert_restricted.F:63:19: - 62 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 ...... - 66 | call iread(5,ne,2) + 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:76:20: +wvfnc_convert_restricted.F:78:20: - 75 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,3) + 78 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:79:20: +wvfnc_convert_restricted.F:81:20: - 75 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 ...... - 79 | call iwrite(6,ne,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_expander.F:109:23: +wvfnc_convert_restricted.F:102:23: - 64 | call dread(5,unita,9) + 61 | call dread(5,unita,9) | 2 ...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:116:24: +wvfnc_convert_restricted.F:105:24: - 77 | call dwrite(6,unita,9) + 79 | call dwrite(6,unita,9) | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + 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)). -v_wvfnc_init.F:46:59: +wvfnc_convert_restricted.F:115:19: - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 + 59 | call iread(5,version,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 + 115 | call iread(5,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: +wvfnc_convert_restricted.F:118:19: - 89 | call iwrite(6,version,1) - | 2 + 59 | call iread(5,version,1) + | 2 ...... - 93 | call iwrite(6,ne,2) - | 1 + 118 | call iread(5,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F: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)). -wvfnc_ionize.F:84:19: +wvfnc_expander.F:63:19: - 83 | call iread(5,version,1) + 62 | call iread(5,version,1) | 2 - 84 | call iread(5,ngrid,3) + 63 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:87:19: +wvfnc_expander.F:66:19: - 83 | call iread(5,version,1) + 62 | call iread(5,version,1) | 2 ...... - 87 | call iread(5,ne,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_ionize.F:102:20: +wvfnc_expander.F:76:20: - 101 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 - 102 | call iwrite(6,ngrid,3) + 76 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:105:20: +wvfnc_expander.F:79:20: - 101 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 ...... - 105 | call iwrite(6,nne,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_ionize.F:128:23: +wvfnc_expander.F:109:23: - 85 | call dread(5,unita,9) + 64 | call dread(5,unita,9) | 2 ...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 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_ionize.F:134:26: - - 103 | call dwrite(6,unita,9) - | 2 -...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_new.F:60:20: - - 59 | call iwrite(6,version,1) - | 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: +wvfnc_expander.F:116:24: - 61 | call dwrite(6,unita,9) - | 2 + 77 | call dwrite(6,unita,9) + | 2 ...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_adjust.F:163:19: - - 162 | call iread(5,version,1) - | 2 - 163 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_init.F:56:57: 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) @@ -34763,66 +34729,81 @@ 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_convert_restricted.F:60:19: +v_wvfnc_new.F:60:20: - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 + 59 | call iwrite(6,version,1) + | 2 + 60 | call iwrite(6,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:63:19: +v_wvfnc_new.F:63:20: - 59 | call iread(5,version,1) - | 2 + 59 | call iwrite(6,version,1) + | 2 ...... - 63 | call iread(5,ne,2) - | 1 + 63 | call iwrite(6,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: +v_wvfnc_new.F:73:22: - 77 | call iwrite(6,version,1) + 61 | call dwrite(6,unita,9) + | 2 +...... + 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_new.F:169:20: + + 168 | call iwrite(6,version,1) | 2 - 78 | 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) -wvfnc_convert_restricted.F:81:20: +wvfnc_new.F:172:20: - 77 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) | 2 ...... - 81 | call iwrite(6,nne,2) + 172 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:102:23: +wvfnc_new.F:199:26: - 61 | call dread(5,unita,9) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 102 | call dread(5,dcpl_mb(cfull(1)),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_convert_restricted.F:105:24: +wvfnc_new.F:297:30: - 79 | call dwrite(6,unita,9) - | 2 + 170 | 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: + 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: - 59 | call iread(5,version,1) - | 2 + 170 | call dwrite(6,unita,9) + | 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: + 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: - 59 | call iread(5,version,1) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 118 | call iread(5,ne,2) + 301 | call dwrite(6,fx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_adjust.F:163:19: + + 162 | call iread(5,version,1) + | 2 + 163 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:166:19: @@ -34928,8 +34909,64 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling pspw_wannier.F... +wvfnc_init_input.F:244:43: + + 234 | > mt_int,1,nup)) + | 2 +...... + 244 | > mt_int,(4*nup+1),up_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:249:45: + + 234 | > mt_int,1,nup)) + | 2 +...... + 249 | > mt_int,(4*ndown+1),down_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:254:35: + + 234 | > mt_int,1,nup)) + | 2 +...... + 254 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +v_wvfnc_init.F:46:59: + + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +v_wvfnc_init.F:90:20: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:93:20: + + 89 | call iwrite(6,version,1) + | 2 +...... + 93 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:103:22: + + 91 | call dwrite(6,unita,9) + | 2 +...... + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pspw_wannier_input.F... +Compiling pspw_wannier.F... +Compiling silvestrelli_overlap.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -34938,9 +34975,10 @@ 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.F... Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... +Compiling silvestrelli_overlap_old.F... +Compiling silvestrelli_minimize_old.F... silvestrelli_overlap.F:60:72: 60 | psis = rgrid(1) + n2ft3d @@ -34951,21 +34989,8 @@ 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^~~~~~~~ note: 'rgrid' declared here -Compiling silvestrelli_overlap_old.F... -Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... -silvestrelli_overlap.F:187:72: - - 187 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] Compiling pspw_translate.F... -silvestrelli_overlap.F:168:15: - - 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^~~~~~~~ -note: 'rgrid' declared here -Compiling expand_cell.F... silvestrelli_overlap_old.F:53:72: 53 | psic = rgrid(1) @@ -34992,6 +35017,20 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +silvestrelli_overlap.F:187:72: + + 187 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:168:15: + + 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^~~~~~~~ +note: 'rgrid' declared here +Compiling expand_cell.F... +Compiling wvfnc_expand_cell.F... +Compiling band_reformat_c_wvfnc.F... +Compiling makenodefunctions.F... expand_cell.F:51:44: 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) @@ -35000,8 +35039,6 @@ 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling wvfnc_expand_cell.F... -Compiling band_reformat_c_wvfnc.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -35048,7 +35085,6 @@ 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)). -Compiling makenodefunctions.F... band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -35197,15 +35233,17 @@ Compiling cpmdv5.F... Compiling mmsdv1.F... Compiling inner_loop_md.F... +Compiling mm_loop.F... +Compiling psi_lmbda.f... +Compiling psi_lmbda_sic.f... +Compiling psi_lmbda_paw.f... +Compiling psi_lmbda2.f... cpsdv5.F:793:2: 793 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] -Compiling mm_loop.F... -Compiling psi_lmbda.f... -Compiling psi_lmbda_sic.f... -Compiling psi_lmbda_paw.f... +Compiling psi_lmbda3.f... cpsd_input.F:136:54: 116 | > geometry_optimize) @@ -35214,8 +35252,22 @@ 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling psi_lmbda2.f... -Compiling psi_lmbda3.f... +psi_lmbda3.f:179:20: + + 126 | > tmp(s21),n, + | 2 +...... + 179 | > psi1(1,n1(ms)),2*npack1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psi_lmbda3.f:182:20: + + 129 | > tmp(sa1),n) + | 2 +...... + 182 | > psi2(1,n1(ms)),2*npack1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpmd_input.F:172:54: 155 | > geometry_optimize) @@ -35240,23 +35292,26 @@ 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling psi_lmbda_omp.F... -psi_lmbda3.f:179:20: +cpmdv5.F:354:50: - 126 | > tmp(s21),n, - | 2 + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 ...... - 179 | > psi1(1,n1(ms)),2*npack1, - | 1 + 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_lmbda3.f:182:20: +cpmdv5.F:412:42: - 129 | > tmp(sa1),n) - | 2 + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 ...... - 182 | > psi2(1,n1(ms)),2*npack1) - | 1 + 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling psi_lmbda_omp.F... +Compiling psi_lmbda_paw1.f... +Compiling fei_output.F... +Compiling dipole_motion.F... cpsdv5.F:998:19: 232 | call ycopy(60,0.0d0,0,E,1) @@ -35273,34 +35328,7 @@ 999 | > dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpmdv5.F:354:50: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpmdv5.F:412:42: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling psi_lmbda_paw1.f... -Compiling fei_output.F... -Compiling dipole_motion.F... Compiling pspw_et.F... -pspw_et.F:1594:41: - - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 -...... - 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling runsocket.F... Compiling inner_loop.F... runsocket.F:100:42: @@ -35335,6 +35363,14 @@ 539 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_et.F:1594:41: + + 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) + | 2 +...... + 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/cpsd' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libpspw.lock @@ -35350,23 +35386,13 @@ Compiling pspw_noit_energy.F... Compiling pspw_energy.F... Compiling pspw_gradient.F... +Compiling pspw_bq_gradient.F... Compiling pspw_stress.F... Compiling cgsdv5.F... -Compiling pspw_bq_gradient.F... -Compiling cgoptimize1.F... -cgsd_input.F:445:54: - - 437 | > frac_coord) - | 2 -...... - 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling cgmontecarlov1.F... +Compiling cgoptimize1.F... Compiling cgmdv5.F... Compiling mmmdv1.F... -Compiling cgsd_noit_energy.F... -Compiling cgsd_energy.F... pspw_energy.F:65:51: 49 | > runme)) @@ -35383,41 +35409,51 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling cgsd_noit_energy.F... +Compiling cgsd_energy.F... +cgsd_input.F:445:54: + + 437 | > frac_coord) + | 2 +...... + 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling cgsd_excited.F... Compiling cgsd_oep_eigenvalues.F... -mmmdv1.F:719:25: +cgsdv5.F:712:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,dipole) + 712 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: +cgsdv5.F:715:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 715 | > 3,cdipole) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgsdv5.F:727:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 727 | > 9,stress) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgminimize.F... -cgmdv5.F:1079:25: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgsdv5.F:730:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1079 | > 3,dipole) + 730 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgminimize.F... cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35426,84 +35462,92 @@ 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) -cgsdv5.F:712:25: +cgoptimize1.F:729:25: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 712 | > 3,dipole) + 729 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgoptimize1.F:732:25: + + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:715:25: +mmmdv1.F:719:25: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 715 | > 3,cdipole) + 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1092:25: +mmmdv1.F:729:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | 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: +mmmdv1.F:732:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | 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) -cgsdv5.F:727:25: +cgmontecarlov1.F:769:27: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 + 197 | call ycopy(30,0.0d0,0,E,1) + | 2 ...... - 727 | > 9,stress) - | 1 + 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) -cgsdv5.F:730:25: +cgmontecarlov1.F:1056:25: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 730 | > 6,lstress) + 1056 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: +cgmontecarlov1.F:1059:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 1059 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +cgmontecarlov1.F:1069:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 1069 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: +cgmontecarlov1.F:1072:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsd_energy.F:281:36: @@ -35514,14 +35558,6 @@ 281 | > mt_dbl, deltae, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cgmontecarlov1.F:769:27: - - 197 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgsd_energy.F:1209:19: 101 | call ycopy(40,0.0d0,0,E,1) @@ -35538,36 +35574,36 @@ 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1056:25: +cgmdv5.F:1079:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1056 | > 3,dipole) + 1079 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: +cgmdv5.F:1082:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1059 | > 3,cdipole) + 1082 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: +cgmdv5.F:1092:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1069 | > 9,stress) + 1092 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1072:25: +cgmdv5.F:1095:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1072 | > 6,lstress) + 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgminimize2.F... @@ -35576,9 +35612,22 @@ Compiling bfgsminimize2.F... Compiling bfgsminimize3.F... Compiling bfgsminimizeABC.F... -Compiling bybminimize0.F... Compiling bybminimize.F... +Compiling bybminimize0.F... Compiling bybminimize2.F... +Compiling sdminimize.F... +Compiling nominimize.F... +cgoptimize1.F:429:13: + + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:15: + + 75 | integer opt_algorithm + | ^~~~~~~~~~~~~ +note: 'opt_algorithm' was declared here +Compiling md_energy.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -35589,10 +35638,17 @@ 45 | real*8 Enew,Eold,alpha | ^~~~ note: 'enew' was declared here -Compiling sdminimize.F... -Compiling nominimize.F... -Compiling md_energy.F... Compiling kp_structure.F... +cgsdv5.F:651:13: + + 651 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:18: + + 61 | real*8 EV,EVQ,pi,rs + | ^~~ +note: 'evq' was declared here Compiling pspw_director.F... pspw_director.F:215:34: @@ -35630,26 +35686,6 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^~~~~~~ note: 'kold[0]' was declared here -cgoptimize1.F:429:13: - - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:15: - - 75 | integer opt_algorithm - | ^~~~~~~~~~~~~ -note: 'opt_algorithm' was declared here -cgsdv5.F:651:13: - - 651 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:18: - - 61 | real*8 EV,EVQ,pi,rs - | ^~~ -note: 'evq' was declared here cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -35670,18 +35706,18 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/cgsd' Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/analysis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/analysis' Making all in APC +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... Compiling analysis.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling orb_pop.F... -Compiling orb_pop_aorb.F... Compiling orb_pop_kawai.F... Compiling orb.F... +Compiling orb_pop_aorb.F... Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/analysis/APC' orb.F:75:45: 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) @@ -35783,6 +35819,8 @@ Compiling update_unitcell.F... Compiling pspw_stress_numerical.F... Compiling pspw_force_numerical.F... +Compiling force_fd.F... +Compiling stress_fd.F... cell_optimize_input.F:250:32: 244 | > mt_int,1,optimize_strategy) @@ -35807,8 +35845,6 @@ 256 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling force_fd.F... -Compiling stress_fd.F... cell_optimize.F:44:32: 36 | > mt_int,1,optimize_strategy) @@ -35825,6 +35861,16 @@ 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:15:15: + + 15 | integer r1(2),nion,nionplus3 + | ^~~~~ +note: 'r1' declared here stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -35881,16 +35927,6 @@ 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:15:15: - - 15 | integer r1(2),nion,nionplus3 - | ^~~~~ -note: 'r1' declared here force_fd.F:47:72: 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) @@ -35921,14 +35957,14 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/cell_optimize' Making all in qmmm make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/qmmm' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/qmmm' Making all in pspw_LJ +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/qmmm' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/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-7.3.1/build-openmpi/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) @@ -36036,8 +36072,8 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Making all in pspw_Q make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/qmmm' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' Compiling pspw_Q.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' @@ -36089,8 +36125,8 @@ Making all in charge make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/charge' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/charge' -Compiling pspw_efield.F... Compiling pspw_charge.F... +Compiling pspw_efield.F... pspw_efield.F:31:59: 27 | if (.not.btdb_get(rtdb,'nwpw:efield',mt_log,1,efield_on)) @@ -36142,8 +36178,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/dplot' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/dplot' Compiling pspw_dplot_input.F... -Compiling pspw_dplot_iteration.F... Compiling pspw_dplot.F... +Compiling pspw_dplot_iteration.F... Compiling ELF.F... Compiling Ursenbach_smoother.F... pspw_dplot_input.F:291:42: @@ -36267,6 +36303,11 @@ Compiling lcao_generate_kematrix.F... Compiling lcao_generate_vlmatrix.F... Compiling lcao_generate_vnlmatrix.F... +Compiling lcao_generate_vhxcmatrix.F... +Compiling lcao_init_dn.F... +Compiling lcao_new_dn.F... +Compiling lcao_write_psi.F... +Compiling lcao_make_psi.F... wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) @@ -36275,28 +36316,6 @@ 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcao_generate_vhxcmatrix.F... -Compiling lcao_init_dn.F... -Compiling lcao_new_dn.F... -Compiling lcao_make_psi.F... -Compiling lcao_write_psi.F... -lcao_generate_vhxcmatrix.F:172:31: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vhxcmatrix.F:172:44: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcaov1.F... lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -36329,6 +36348,33 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +lcao_generate_vhxcmatrix.F:172:31: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +lcao_generate_vhxcmatrix.F:172:44: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +lcao_generate_vlmatrix.F:40:72: + + 40 | vpsi = vlr_l(1) + | ^ +Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] +lcao_generate_vlmatrix.F:20:21: + + 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi + | ^~~~~~~~ +note: 'vlr_l' declared here +Compiling lcaov1.F... lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -36360,16 +36406,6 @@ 188 | call iwrite(6,ne_excited,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -lcao_generate_vlmatrix.F:40:72: - - 40 | vpsi = vlr_l(1) - | ^ -Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] -lcao_generate_vlmatrix.F:20:21: - - 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi - | ^~~~~~~~ -note: 'vlr_l' declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lcao' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lcao' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libpspw.lock @@ -36414,16 +36450,16 @@ f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_utils.F... Compiling io_utils.F... -Compiling double_factorial.f... Compiling chkerr.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling double_factorial.f... Compiling bessel_transform.F... Compiling paw_gauss_weights.F... +Compiling paw_spher_grid.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] double_factorial.f:15:72: @@ -36797,10 +36833,10 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/paw_hartree' Compiling paw_matrix_hartree.F... Compiling paw_pot_hartree.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_energy_hartree_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/paw_hartree' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/paw_hartree' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libpaw.lock @@ -37136,6 +37172,7 @@ Compiling paw_psi_new.F... Compiling paw_psi_H.F... Compiling paw_electron.F... +Compiling paw_geodesic.F... paw_psi.F:167:22: 167 | call ycopy(8*nn,0.0d0,0,tmp,1) @@ -37168,7 +37205,6 @@ 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, @@ -37375,162 +37411,146 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/cpsd' Compiling paw_sd.F... -Compiling paw_inner_loop.F... Compiling paw_cpmd.F... +Compiling paw_inner_loop.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_md.F:722:23: +paw_inner_loop.F:603:41: - 387 | > dcpl_mb(dng(1)), - | 2 + 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 + | 2 ...... - 722 | > dn_cmp_smooth, - | 1 + 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_cpmd.F:538:40: - - 306 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 538 | call ycopy(2*(ne(1)+ne(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_cpmd.F:539:40: +paw_inner_loop.F:675:25: - 306 | call ycopy(30,0.0d0,0,E,1) - | 2 + 376 | > dcpl_mb(dng(1)), + | 2 ...... - 539 | > dcpl_mb(psi0(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:327:32: + 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: - 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: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.F:411:35: +paw_inner_loop_md.F:422:35: - 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) + 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... - 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) + 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:603:41: - - 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 - | 2 -...... - 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:675:25: +paw_inner_loop_md.F:722:23: - 376 | > dcpl_mb(dng(1)), + 387 | > dcpl_mb(dng(1)), | 2 ...... - 675 | > dn_cmp_smooth, - | 1 + 722 | > dn_cmp_smooth, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_sd.F:903:40: @@ -37540,6 +37560,22 @@ 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_cpmd.F:538:40: + + 306 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 538 | call ycopy(2*(ne(1)+ne(2))*npack1,dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_cpmd.F:539:40: + + 306 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 539 | > dcpl_mb(psi0(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:200:35: 200 | integer icount,it_in,it_out,icount_shift @@ -37564,8 +37600,8 @@ Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... -Compiling paw_sdminimize.F... Compiling paw_nominimize.F... +Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:500:25: @@ -37608,6 +37644,22 @@ 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)) @@ -37664,22 +37716,6 @@ 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) @@ -37708,8 +37744,8 @@ Making all in band make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band' Compiling band_input.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band' Making all in minimizer +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/minimizer' band_input.F:282:54: @@ -37719,12 +37755,12 @@ 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-7.3.1/build-openmpi/src/nwpw/band/minimizer' Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... Compiling band_gradient.F... Compiling band_stress.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/minimizer' band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -37742,17 +37778,25 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band' -Compiling band_minimizer.F... Compiling c_cgsd_energy.F... +Compiling band_minimizer.F... Compiling c_cgsd_noit_energy.F... -Compiling c_cgsd_energy_gradient.F... -Compiling c_cgminimize.F... Compiling c_cgsd_energy_stress.F... -Compiling c_cgminimizeABC.F... +Compiling c_cgsd_energy_gradient.F... Compiling c_cgsd_excited.F... +Compiling c_cgminimize.F... Compiling c_cgminimize2.F... -Compiling c_bfgsminimize.F... +Compiling c_cgminimizeABC.F... Compiling c_bfgsminimizeABC.F... +c_cgsd_energy_stress.F:64:19: + + 38 | call ycopy(9,0.0d0,0,stress,1) + | 2 +...... + 64 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling c_bfgsminimize.F... Compiling c_bybminimize0.F... band_minimizer.F:648:25: @@ -37778,14 +37822,6 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_cgsd_energy_stress.F:64:19: - - 38 | call ycopy(9,0.0d0,0,stress,1) - | 2 -...... - 64 | call ycopy(9,tstress,1,xcstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling c_bybminimize.F... Compiling c_bybminimize2.F... Compiling c_sdminimize.F... @@ -37832,22 +37868,6 @@ Compiling band_interpolate_structure.F... Compiling band_kp_structure.F... Compiling band_fft_structure.F... -band_interpolate_structure.F:22:27: - - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV - | ^~~~~~~ -Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:22:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:262:72: - - 262 | dist = (kv(1)-kold(1))**2 - | ^ -Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:22:27: - - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV - | ^~~~~~~ -note: 'kold[0]' was declared here band_structure.F:693:38: 567 | > isize,dbl_mb(eigs_dos(1)))) then @@ -37872,6 +37892,22 @@ 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^~~~~~~ note: 'kold[0]' was declared here +band_interpolate_structure.F:22:27: + + 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV + | ^~~~~~~ +Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] +band_interpolate_structure.F:22:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] +band_interpolate_structure.F:262:72: + + 262 | dist = (kv(1)-kold(1))**2 + | ^ +Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] +band_interpolate_structure.F:22:27: + + 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV + | ^~~~~~~ +note: 'kold[0]' was declared here band_structure.F:60:31: 60 | real*8 pathlength,dist,kold(3),emin,emax,lmbda,rcut @@ -38010,26 +38046,6 @@ 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_sd.F:922:72: - - 922 | write(luout,1457) E(20),E(20)/n2(ispin) - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -band_sd.F:43:27: - - 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall - | ^~~~~ -note: 'n2' declared here -band_sd.F:932:72: - - 932 | write(luout,1502) E(21),E(21)/n2(ispin) - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -band_sd.F:43:27: - - 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall - | ^~~~~ -note: 'n2' declared here band_inner_loop_md.F:516:17: 516 | if (np.gt.1) call Parallel_SumAll(eke) @@ -38050,6 +38066,26 @@ 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq | ^~ note: 'np' declared here +band_sd.F:922:72: + + 922 | write(luout,1457) E(20),E(20)/n2(ispin) + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +band_sd.F:43:27: + + 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall + | ^~~~~ +note: 'n2' declared here +band_sd.F:932:72: + + 932 | write(luout,1502) E(21),E(21)/n2(ispin) + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +band_sd.F:43:27: + + 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall + | ^~~~~ +note: 'n2' declared here band_cpmd.F:1147:72: 1147 | > smearfermi(2),smearfermi(2)*EV @@ -38131,10 +38167,14 @@ Compiling borbs_formatter.F... Compiling kbpp_band.F... Compiling kbpp_band_orb.F... -Compiling setup_kbpp_band.f... Compiling integrate_kbpp_band_local.F... -Compiling integrate_kbpp_band_orb.F... +Compiling setup_kbpp_band.f... Compiling integrate_kbpp_band_nonlocal.F... +Compiling integrate_kbpp_band_orb.F... +Compiling kbpp_band_ray.F... +Compiling integrate_kbpp_band_ray.F... +Compiling integrate_kbpp_band_local_new.F... +Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38166,8 +38206,6 @@ 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 kbpp_band_ray.F... -Compiling integrate_kbpp_band_ray.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38175,8 +38213,6 @@ 113 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling integrate_kbpp_band_local_new.F... -Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band.F:368:23: 366 | call iwrite(2,psp_type,1) @@ -38212,7 +38248,6 @@ Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... Compiling integrate_kbpp_band_stress_local.F... -Compiling integrate_kbpp_band_stress_nonlocal.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -38236,6 +38271,7 @@ 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... @@ -38246,6 +38282,8 @@ 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... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38254,54 +38292,6 @@ 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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) hghpp_band.F:374:23: 372 | call iwrite(2,psp_type,1) @@ -38342,8 +38332,6 @@ 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... -Compiling integrate_kbpp_e_band_nonlocal_new.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -38408,8 +38396,55 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling integrate_kbpp_e_band_local.F... +kbpp_e_band.F:125:48: + + 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:126:49: + + 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:386:23: + + 384 | call iwrite(2,psp_type,1) + | 2 + 385 | call iwrite(2,version,1) + 386 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:389:23: + + 387 | call dwrite(2,unita,9) + | 2 + 388 | call cwrite(2,atom,2) + 389 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:390:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 390 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:405:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 405 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbpp_e_band_local_new.F... -Compiling integrate_kbpp_e_band_ray.F... rkbpp_band.F:854:72: 854 | return @@ -38420,8 +38455,19 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here +Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... Compiling integrate_kbpp_e_band_stress_local.F... +rkbpp_band.F:761:72: + + 761 | f(k)=a*vv*rho(k) + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38445,16 +38491,6 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rkbpp_band.F:761:72: - - 761 | f(k)=a*vv*rho(k) - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here Compiling integrate_kbpp_e_band_stress_local_new.F... Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... @@ -38470,11 +38506,34 @@ Making all in makepsi make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/makepsi' -Compiling c_wvfnc_expander.F... Compiling c_wvfnc_new.F... +Compiling c_wvfnc_expander.F... Compiling c_wvfnc_adjust.F... Compiling c_v_wvfnc_new.F... Compiling pspw_reformat_c_wvfnc.F... +c_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) @@ -38537,36 +38596,6 @@ 128 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_v_wvfnc_new.F:56:20: - - 55 | call iwrite(6,version,1) - | 2 - 56 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:64:20: - - 55 | call iwrite(6,version,1) - | 2 -...... - 64 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:74:24: - - 57 | call dwrite(6,unita,9) - | 2 -...... - 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_reformat_c_wvfnc.F:53:19: - - 52 | call iread(5,version,1) - | 2 - 53 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_new.F:188:20: 187 | call iwrite(6,version,1) @@ -38614,6 +38643,107 @@ 309 | call dwrite(6,ry,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_adjust.F: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) +pspw_reformat_c_wvfnc.F:53:19: + + 52 | call iread(5,version,1) + | 2 + 53 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:56:19: 52 | call iread(5,version,1) @@ -38717,100 +38847,6 @@ 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-7.3.1/build-openmpi/src/nwpw/band/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/makepsi' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libband.lock @@ -39037,6 +39073,11 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsp_stress.F:249:47: + + 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift + | ^~~~~~~~~~ +Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:570:72: 570 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -39067,11 +39108,6 @@ 383 | integer nfft3d,G(3),npack1,npack | ^~~~ note: 'g[2]' was declared here -cpsp_stress.F:249:47: - - 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift - | ^~~~~~~~~~ -Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:837:72: 837 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -39452,12 +39488,12 @@ Compiling cpsi_lmbda.F... Compiling cpsi_lmbda2.F... Compiling cpsi_KS.F... -Compiling cpsi_spin2.F... Compiling BGrsm.F... +Compiling cpsi_spin2.F... Compiling c_check.F... Compiling cpsi_read.F... -Compiling cpsi_write.F... Compiling crho_read.F... +Compiling cpsi_write.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -39483,6 +39519,7 @@ 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling crho_write.F... BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -39499,86 +39536,6 @@ 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) -Compiling crho_write.F... -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) @@ -39658,7 +39615,6 @@ 649 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cpsi_new.F... cpsi_read.F:652:22: 101 | call iread(5,version,1) @@ -39683,6 +39639,87 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cpsi_new.F... +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) +Compiling v_cpsi_new.F... crho_write.F:90:26: 89 | call iwrite(6,version,1) @@ -39732,10 +39769,8 @@ 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag | ^~~~~~~ note: 'denergy' was declared here -Compiling v_cpsi_new.F... Compiling v_cpsi_read.F... Compiling v_cpsi_write.F... -Compiling c_rho_symmetrizer.F... v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -39775,6 +39810,7 @@ 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling c_rho_symmetrizer.F... v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) @@ -40323,16 +40359,16 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band' Making all in ofpw make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw' Making all in minimizer +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... Compiling task_ofpw.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw/minimizer' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw' Compiling ofpw_minimizer.F... -Compiling ofpw_cgsd_energy.F... Compiling ofpw_cgminimize.F... +Compiling ofpw_cgsd_energy.F... ofpw_minimizer.F:503:25: 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) @@ -40449,52 +40485,6 @@ Compiling chi_write.F... Compiling chi_new.F... Compiling chi_expander.F... -chi_expander.F:60:19: - - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_expander.F:63:19: - - 59 | call iread(5,version,1) - | 2 -...... - 63 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_expander.F:72:20: - - 71 | call iwrite(6,version,1) - | 2 - 72 | call iwrite(6,dngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_expander.F:75:20: - - 71 | call iwrite(6,version,1) - | 2 -...... - 75 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_expander.F:100:23: - - 61 | call dread(5,unita,9) - | 2 -...... - 100 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -chi_expander.F:106:24: - - 73 | call dwrite(6,unita,9) - | 2 -...... - 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). chi_write.F:86:23: 85 | call iwrite(6,version,1) @@ -40541,6 +40531,52 @@ 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_expander.F:60:19: + + 59 | call iread(5,version,1) + | 2 + 60 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_expander.F:63:19: + + 59 | call iread(5,version,1) + | 2 +...... + 63 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_expander.F:72:20: + + 71 | call iwrite(6,version,1) + | 2 + 72 | call iwrite(6,dngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_expander.F:75:20: + + 71 | call iwrite(6,version,1) + | 2 +...... + 75 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_expander.F:100:23: + + 61 | call dread(5,unita,9) + | 2 +...... + 100 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +chi_expander.F:106:24: + + 73 | call dwrite(6,unita,9) + | 2 +...... + 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw/lib/chi' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libofpw.lock @@ -40668,31 +40704,10 @@ Compiling dcftb1.F... Compiling scftb1.F... Compiling dcftf1.F... +Compiling scftf1.F... Compiling scfti1.F... Compiling dcfti1.F... -Compiling scftf1.F... Compiling dpssb.F... -Compiling spssb.F... -Compiling dpssb2.F... -Compiling spssb2.F... -dpssb2.F:25:41: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb2.F:26:43: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssb3.F... -Compiling spssb3.F... scfti1.F:14:72: 14 | 103 ntry = ntry+2 @@ -40703,6 +40718,10 @@ 12 | 102 ntry = ntryh(j) | ^~~~ note: 'ntry' was declared here +Compiling spssb.F... +Compiling dpssb3.F... +Compiling dpssb2.F... +Compiling spssb2.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -40735,6 +40754,22 @@ 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb2.F:25:41: + + 20 | do 103 i=2,ido,2 + | 2 +...... + 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb2.F:26:43: + + 20 | do 103 i=2,ido,2 + | 2 +...... + 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dcfti1.F:19:72: 19 | if (j.gt.4) ntry = ntry + 2 @@ -40745,10 +40780,10 @@ 18 | if (j.le.4) ntry = ntryh(j) | ^~~~ note: 'ntry' was declared here +Compiling spssb3.F... Compiling dpssb4.F... -Compiling spssb4.F... Compiling dpssb5.F... -Compiling spssb5.F... +Compiling spssb4.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -40797,6 +40832,8 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssb5.F... +Compiling dpssf.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -40861,9 +40898,9 @@ 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf.F... Compiling spssf.F... Compiling dpssf2.F... +Compiling spssf2.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -40880,7 +40917,6 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf2.F... Compiling dpssf3.F... dpssf3.F:44:41: @@ -40916,8 +40952,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf3.F... Compiling dpssf4.F... -Compiling spssf4.F... -Compiling dpssf5.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -40966,7 +41000,8 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf5.F... +Compiling spssf4.F... +Compiling dpssf5.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -41031,6 +41066,7 @@ 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... @@ -41045,7 +41081,6 @@ Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... -Compiling dradb3.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -41062,6 +41097,21 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradb3.F... +Compiling sradb3.F... +Compiling dradb4.F... +Compiling sradb4.F... +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:7: + + 14 | 102 ntry = ntryh(j) + | ^~~~ +note: 'ntry' was declared here +Compiling dradb5.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -41094,23 +41144,8 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb3.F... -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:7: - - 14 | 102 ntry = ntryh(j) - | ^~~~ -note: 'ntry' was declared here -Compiling dradb4.F... -Compiling sradb4.F... -Compiling dradb5.F... -Compiling sradb5.F... Compiling dradbg.F... -Compiling sradbg.F... +Compiling sradb5.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -41159,7 +41194,7 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf2.F... +Compiling sradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -41224,6 +41259,7 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -41242,7 +41278,6 @@ Compiling sradf2.F... Compiling dradf3.F... Compiling sradf3.F... -Compiling dradf4.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -41275,6 +41310,7 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf4.F... +Compiling dradf4.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -41323,6 +41359,7 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradf5.F... +Compiling sradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -41386,7 +41423,6 @@ 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf5.F... Compiling dradfg.F... Compiling sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/fft/pfft1.0/fftpack' @@ -41409,10 +41445,10 @@ Compiling prlst2.F... Compiling xstop.F... Compiling pairup.F... -Compiling gexit.F... Compiling igdiff.F... -Compiling lstind.F... Compiling lstcnt.F... +Compiling gexit.F... +Compiling lstind.F... Compiling pfft.F... Compiling pfft3d.F... Compiling prfft3.F... @@ -41420,11 +41456,11 @@ Compiling prffti.F... Compiling chk3d.F... Compiling mfftc1.F... -Compiling mcfftr.F... Compiling mfftr1.F... +Compiling mcfftr.F... Compiling mrfftr.F... -Compiling pfft1i.F... Compiling pfft1.F... +Compiling pfft1i.F... Compiling wrkspc2.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/fft/pfft1.0/pfft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/fft/pfft1.0/pfft' @@ -41473,16 +41509,16 @@ Compiling ana_atrad.F... Compiling ana_bond.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_groups.F... +Compiling ana_finish.F... Compiling ana_hbond.F... Compiling ana_index.F... -Compiling ana_inirms.F... Compiling ana_init.F... +Compiling ana_inirms.F... Compiling ana_initx.F... Compiling ana_input.F... Compiling ana_pltgrd.F... @@ -41506,6 +41542,7 @@ Compiling ana_rdf.F... Compiling ana_rdfram.F... Compiling ana_rdref.F... +Compiling ana_rdtop.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -41514,8 +41551,8 @@ 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... Compiling ana_report.F... +Compiling ana_rmsdev.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -41531,8 +41568,9 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... +Compiling ana_select.F... +Compiling ana_sizref.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -41543,11 +41581,11 @@ 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... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -41555,8 +41593,6 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_wtfram.F... -Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... Compiling ana_xaver.F... @@ -41565,7 +41601,6 @@ 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) -Compiling ana_covar.F... ana_task.F:1234:72: 1234 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -41576,6 +41611,7 @@ 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 ana_covar.F... Compiling analyz.F... ana_groups.F:431:72: @@ -41653,9 +41689,9 @@ Compiling md_start.F... Compiling md_input.F... Compiling md_main.F... -Compiling md_finish.F... Compiling prp_init.F... Compiling prp_main.F... +Compiling md_finish.F... md_input.F:1849:52: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) @@ -41850,9 +41886,9 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/cafe' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/cafe' Compiling cf_d.F... +Compiling cf_fp.F... Compiling cf_f.F... Compiling cf_finish.F... -Compiling cf_fp.F... Compiling cf_forces.F... Compiling cf_forcep.F... Compiling cf_hopping.F... @@ -41873,26 +41909,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling cf_grid.F... -Compiling cf_rdtop.F... -Compiling cf_uhop.F... -cf_rdtop.F:356:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_rdtop.F:472:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 472 | call ga_brdcst(mcf_69,iffld,numbi,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling pme_init.F... -Compiling pme_fft.F... cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -41917,39 +41933,27 @@ 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) - | 2 -...... - 522 | call ga_get(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -pme_grid.F:488:49: - - 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) - | 2 -...... - 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -pme_grid.F:488:57: +Compiling cf_rdtop.F... +Compiling cf_uhop.F... +Compiling pme_init.F... +Compiling pme_fft.F... +cf_rdtop.F:356:28: - 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) - | 2 + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 ...... - 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -pme_grid.F:329:7: + 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_rdtop.F:472:28: - 329 | + grid(1,1),mgrx) - | 1 + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 ...... - 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)). + 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_grid.F... cf_init.F:2133:72: 2133 | rlam(1)=one-rlam(1) @@ -41980,6 +41984,38 @@ 2109 | real*8 tlam(3),rlam(3),slam(3) | ^~~~~~~ note: 'rlam' declared here +pme_grid.F:522:49: + + 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) + | 2 +...... + 522 | call ga_get(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +pme_grid.F:488:49: + + 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) + | 2 +...... + 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +pme_grid.F:488:57: + + 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) + | 2 +...... + 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +pme_grid.F:329:7: + + 329 | + grid(1,1),mgrx) + | 1 +...... + 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -42343,11 +42379,11 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/drdy' Compiling atsym.F... Compiling drdy.F... +Compiling drdy_input.F... Compiling Input_for_drdy.F... Compiling drdy_synch.F... -Compiling rgener.F... Compiling read_drdy_rtdb.F... -Compiling drdy_input.F... +Compiling rgener.F... Compiling ratoms.F... Compiling rstat.F... Compiling rpath.F... @@ -42370,8 +42406,8 @@ Compiling drdy_center.F... Compiling rotx.F... Compiling moiten.F... -Compiling pot2.F... Compiling rotmat.F... +Compiling pot2.F... Compiling rotg.F... Compiling rotf.F... Compiling restor.F... @@ -42381,6 +42417,15 @@ Compiling setpth.F... Compiling diagf.F... Compiling pmlqsp.F... +Compiling mxlneq.F... +drdy_nwc_get.F:24:55: + + 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) + | 2 +...... + 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). setpth.F:33:10: 33 | if (u0(ilrg,1)*dir .lt. 0.0d00) then @@ -42391,22 +42436,19 @@ 12 | Integer i,ierr,ilrg | ^~~~ note: 'ilrg' was declared here -Compiling mxlneq.F... -drdy_nwc_get.F:24:55: - - 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) - | 2 -...... - 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling pmclqa.F... Compiling path.F... +Compiling pmclqa.F... Compiling path2.F... -Compiling euler.F... Compiling pot1.F... -Compiling pmlqa.F... +Compiling euler.F... Compiling dsdt.F... +Compiling rsp.F... +Compiling pmlqa.F... +Compiling pmcube.F... +Compiling fdiag.F... +Compiling potsp.F... +Compiling projct.F... +Compiling pythag.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) @@ -42417,27 +42459,11 @@ 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm | ^~~~~ note: 'slast' was declared here -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 wfiles.F... Compiling sumout.F... +Compiling wfiles.F... Compiling nwc_gen.F... -rsp.F:311:16: - - 311 | IF (E2(M) .LE. C) GO TO 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -rsp.F:308:10: - - 308 | C = B * B - | ^ -note: 'c' was declared here nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -42454,6 +42480,16 @@ 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rsp.F:311:16: + + 311 | IF (E2(M) .LE. C) GO TO 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +rsp.F:308:10: + + 308 | C = B * B + | ^ +note: 'c' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/drdy' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o @@ -42464,8 +42500,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/drdy' Making libraries in vscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/vscf' -Compiling vscf.F... Compiling vscf_input.F... +Compiling vscf.F... vscf_input.F:75:55: 43 | if (.not. rtdb_put(rtdb,'vscf:ngrid',mt_int,1,ngrid)) @@ -42554,6 +42590,14 @@ Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... Compiling qmmm_esp.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))) @@ -42567,22 +42611,7 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -qmmm_main.F:72:54: - - 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmmm_bq.F:66:34: - - 42 | > mt_dbl,3*n,c)) - | 2 -...... - 66 | > mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling qmmm_cons.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -42604,7 +42633,22 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_cons.F... +qmmm_check_forces.F:100:56: + + 47 | > mt_int,1,nregion)) + | 2 +...... + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmmm_bq.F:66:34: + + 42 | > mt_dbl,3*n,c)) + | 2 +...... + 66 | > mt_int,1,0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -42613,7 +42657,6 @@ 283 | if(.not.rtdb_get(irtdb,"neb:ibead",mt_int,1,ibead)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmmm_geom.F... task_qmmm_gradient.F:817:25: 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) @@ -42630,32 +42673,9 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_check_forces.F:100:56: - - 47 | > mt_int,1,nregion)) - | 2 -...... - 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_geom.F... Compiling qmmm_bq_data.F... Compiling task_qmmm_optimize.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)). Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... qmmm_esp.F:182:36: @@ -42674,6 +42694,7 @@ 605 | > mt_dbl,n,dbl_mb(i_epot))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling mm_utils.F... task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -42690,21 +42711,17 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_energy.F:1671:72: - - 1671 | if(nregion.eq.0) return - | ^ -Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1524:6: +Compiling qmmm_input.F... +qmmm_esp.F:316:19: - 1524 | function task_qmmm_energy_pes(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here -task_qmmm_dynamics.F:152:16: + 316 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:272:15: - 152 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] + 272 | logical ofile + | ^~~~~ +note: 'ofile' was declared here qmmm_output.F:70:43: 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then @@ -42713,61 +42730,82 @@ 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_cons.F:230:28: +task_qmmm_energy.F:1051:32: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 ...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 + 1051 | > mt_int,1,nregion)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_esp.F:316:19: +task_qmmm_dynamics.F:152:16: - 316 | if(ofile.and.ga_nodeid().eq.0) then + 152 | logical status + | ^~~~~~ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +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_input.F:550:44: + + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 +...... + 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_input.F:627:28: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +...... + 831 | 998 call errquit(pname//'no token found '//token,0, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). +qmmm_input.F:627:72: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +qmmm_esp.F:436:19: + + 436 | if(ofile.and.ga_nodeid().eq.0) then | ^ Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:272:15: +qmmm_esp.F:388:15: - 272 | logical ofile + 388 | logical ofile | ^~~~~ note: 'ofile' was declared here -Compiling qmmm_input.F... -Compiling qmmm_pes.F... -qmmm_geom.F:709:28: - - 709 | > 0, - | 1 -Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) -qmmm_geom.F:82:34: +task_qmmm_optimize.F:173:32: - 82 | > mt_int,1,nregion)) - | 1 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 701 | > mt_log,1,update)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_geom.F:269:39: + 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: - 269 | call ga_brdcst(msg_qmmm_misc, ofile, - | 1 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 489 | > byte_mb(i_t), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/CHARACTER(*)). -qmmm_geom.F:281:58: + 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: - 244 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) - | 2 -...... - 281 | if(.not.rtdb_put(irtdb, energyname, mt_dbl, 1, 0d0)) + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmmm_geom.F:1091:72: - - 1091 | + call errquit('qmmm: Failed to print geometry',0) - | 1 -Warning: Missing actual argument for argument '_formal_4' at (1) +...... + 767 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -42806,6 +42844,7 @@ 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 qmmm_pes.F... qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -42836,22 +42875,6 @@ 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_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) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -42907,14 +42930,6 @@ 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_optimize.F:608:58: - - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -42955,37 +42970,15 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_input.F:550:44: +qmmm_cons.F:230:28: - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 ...... - 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) + 230 | + mt_int,nr,int_mb(i_ires))) | 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_energy.F:1420:72: - - 1420 | if(nregion.eq.0) return - | ^ -Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1273:6: - - 1273 | function task_qmmm_energy_pes0(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling qmmm_property.F... qmmm_pes.F:112:28: 104 | + 1,ncycles)) @@ -42994,6 +42987,46 @@ 112 | + 2,rb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +task_qmmm_optimize.F:654:16: + + 654 | logical status + | ^~~~~~ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +Compiling task_qmmm_fep.F... +qmmm_geom.F:709:28: + + 709 | > 0, + | 1 +Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) +qmmm_geom.F:82:34: + + 82 | > mt_int,1,nregion)) + | 1 +...... + 701 | > mt_log,1,update)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_geom.F:269:39: + + 269 | call ga_brdcst(msg_qmmm_misc, ofile, + | 1 +...... + 489 | > byte_mb(i_t), + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/CHARACTER(*)). +qmmm_geom.F:281:58: + + 244 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) + | 2 +...... + 281 | if(.not.rtdb_put(irtdb, energyname, mt_dbl, 1, 0d0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +qmmm_geom.F:1091:72: + + 1091 | + call errquit('qmmm: Failed to print geometry',0) + | 1 +Warning: Missing actual argument for argument '_formal_4' at (1) qmmm_cons.F:385:72: 385 | log_mb(i_maps+i-1) = flag @@ -43004,29 +43037,7 @@ 338 | logical flag | ^~~~ note: 'flag' was declared here -qmmm_esp.F:436:19: - - 436 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:388:15: - - 388 | logical ofile - | ^~~~~ -note: 'ofile' was declared here -qmmm_pes.F:24:16: - - 24 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling qmmm_property.F... -Compiling task_qmmm_fep.F... Compiling task_qmmm_abc.F... -task_qmmm_optimize.F:654:16: - - 654 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_optimize.F:422:72: 422 | return @@ -43037,6 +43048,21 @@ 365 | logical status | ^~~~~~ note: 'status' was declared here +qmmm_pes.F:24:16: + + 24 | logical status + | ^~~~~~ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1671:72: + + 1671 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1524:6: + + 1524 | function task_qmmm_energy_pes(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -43069,6 +43095,16 @@ 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_energy.F:1420:72: + + 1420 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1273:6: + + 1273 | function task_qmmm_energy_pes0(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -43195,22 +43231,22 @@ Compiling qmd_driver.F... Compiling qmd_main.F... Compiling qmd_input.F... -Compiling task_qmd.F... Compiling qmd_start.F... +Compiling task_qmd.F... Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... -Compiling qmd_geom_store.F... Compiling qmd_thermostat.F... +Compiling qmd_geom_store.F... Compiling qmd_kinetic.F... -qmd_init.F:86:55: +qmd_gradient.F:43:51: - 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)). + 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) + | 2 + 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) + 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_driver.F:136:55: 133 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -43219,6 +43255,7 @@ 136 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling qmd_write_trj.F... qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -43227,15 +43264,6 @@ 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_write_trj.F... -qmd_gradient.F:43:51: - - 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) - | 2 - 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) - 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling qmd_write_rst.F... qmd_input.F:67:55: @@ -43256,12 +43284,20 @@ Compiling qmd_ran1.F... Compiling qmd_gasdev.F... Compiling qmd_randomize.F... +qmd_init.F:86:55: + + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling qmd_nucl_pos.F... -Compiling qmd_read_rst.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_sumno.F... Compiling qmd_freeze_inactive.F... Compiling qmd_cavity.F... Compiling qmd_energy.F... @@ -43272,6 +43308,8 @@ Compiling qmd_tddft_enmo.F... 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)) @@ -43280,7 +43318,6 @@ 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling qmd_set_den.F... qmd_tdks_enmo.F:43:51: 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) @@ -43289,6 +43326,7 @@ 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmd_civecs_read.F... qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -43297,6 +43335,7 @@ 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_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -43313,9 +43352,6 @@ 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_coords_vels.F... -Compiling qmd_property.F... Compiling qmd_ext.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/qmd' @@ -43329,14 +43365,14 @@ Making libraries in etrans make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/etrans' Compiling et_calc.F... -Compiling et_input.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_movecs_read.F... -Compiling et_fock.F... Compiling et_vectors_inp.F... +Compiling et_fock.F... Compiling et_dens_prod.F... Compiling et_omega2_mult.F... et_input.F:51:60: @@ -43374,22 +43410,14 @@ Making libraries in tce make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce' (standard_in) 1: syntax error -Compiling tce_init.F... Compiling tce_input.F... -Compiling tce_energy_fragment.F... +Compiling tce_init.F... Compiling tce_energy.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce' +Compiling tce_energy_fragment.F... Making all in include +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/include' (standard_in) 1: syntax error -tce_input.F:149:54: - - 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 1 -...... - 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tce_energy_fragment.F:70:56: 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) @@ -43398,6 +43426,14 @@ 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tce_input.F:149:54: + + 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) + | 1 +...... + 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tce_init.F:142:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -43602,11 +43638,11 @@ note: 'rohf' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/include' Compiling tce_tile.F... +Compiling tce_mo1e.F... Compiling tce_ao1e.F... Compiling tce_ao2e.F... -Compiling tce_mo1e.F... -Compiling tce_filename.F... Compiling createfile.F... +Compiling tce_filename.F... Compiling deletefile.F... Compiling reconcilefile.F... Compiling dratoga.F... @@ -43618,7 +43654,6 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling gatodra.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -43629,23 +43664,22 @@ 22 | integer i,j | ^ note: 'j' was declared here +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... +Compiling tce_mo1e_offset.F... get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sf_test.F... -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hbar.F... +Compiling tce_mo2e_offset.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -43656,31 +43690,25 @@ 21 | integer i,j | ^ note: 'j' was declared here -Compiling tce_mo2e.F... -Compiling tce_mo1e_offset.F... -Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... +add_block.F:29:17: + + 29 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_guess_t1.F... Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... Compiling tce_print_x2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' -Compiling tce_residual_t1.F... Compiling tce_residual_t2.F... +Compiling tce_residual_t1.F... Compiling tce_residual_t3.F... Compiling tce_residual_t4.F... Compiling ma_pack.F... Compiling sf_print.F... Compiling ma_print_compact.F... Compiling ma_scale.F... -Compiling copyfile.F... -Compiling ddotfile.F... -Compiling daxfile.F... -Compiling daxpyfile.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -43691,6 +43719,10 @@ 68 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here +Compiling copyfile.F... +Compiling ddotfile.F... +Compiling daxfile.F... +Compiling daxpyfile.F... Compiling dscalfile.F... Compiling tce_aod1.F... Compiling tce_nud1.F... @@ -43699,6 +43731,11 @@ Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' +Compiling tce_eom_init.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -43707,8 +43744,6 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_eom_init.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... @@ -43728,19 +43763,16 @@ Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... -Compiling add_hash_block.F... Compiling put_hash_block.F... -Compiling tce_diis.F... +Compiling add_hash_block.F... Compiling tce_residual_t3a.F... -Compiling tce_t3a_offset.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -Compiling tce_diis_tidy.F... Compiling tce_x3a_offset.F... -Compiling tce_jacobi_t1.F... -Compiling tce_jacobi_t2.F... -Compiling tce_jacobi_t3.F... +Compiling tce_t3a_offset.F... Compiling tce_cholesky.F... +Compiling tce_ao2e_cholesky.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' +Compiling tce_ao2e_cholesky_2d.F... +Compiling tce_ao2e_cholesky_4d.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43749,25 +43781,19 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_ao2e_cholesky.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... -Compiling tce_ao2e_cholesky_2d.F... -Compiling tce_jacobi_l2.F... -Compiling tce_ao2e_cholesky_4d.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... -Compiling tce_jacobi_x1.F... Compiling get_block_ind_sf.F... -Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... Compiling tce_hash_ind.F... -Compiling tce_jacobi_x4.F... -Compiling tce_jacobi_y1.F... Compiling tce_mo2e_offset_intorb.F... -Compiling tce_jacobi_y2.F... +Compiling tce_mo2e_offset_size.F... +Compiling tce_mo2e_trans.F... +Compiling atpart_nalength.F... +Compiling tce_mo2e_zones_4a_disk_ga.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop.F... +Compiling tce_mo2e_zones_4a_disk_2s_new.F... +Compiling tce_restart.F... +Compiling tce_restart_triples.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -43828,11 +43854,6 @@ 59 | integer key_ix,nkey,first_h,second_h | ^~~~~~~~ note: 'second_h' was declared here -Compiling tce_jacobi_y3.F... -Compiling tce_jacobi_y4.F... -Compiling tce_mo2e_offset_size.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_mo2e_trans.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -43883,63 +43904,16 @@ 21 | INTEGER size_last | ^~~~~~~~~ note: 'size_last' was declared here -Compiling atpart_nalength.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... -Compiling tce_mo2e_zones_4a_disk_ga.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop.F... -Compiling tce_mo2e_zones_4a_disk_2s_new.F... -Compiling tce_restart.F... -tce_mo2e_offset_intorb.F:597:72: - - 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a - | ^ -Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:23: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g1a' was declared here -tce_mo2e_offset_intorb.F:598:72: - - 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop - | ^ -Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:27: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g2a' was declared here -tce_mo2e_offset_intorb.F:595:72: - - 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop - | ^ -Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:15: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g3a' was declared here -tce_mo2e_offset_intorb.F:596:72: - - 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a - | ^ -Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:19: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g4a' was declared here -tce_mo2e_offset_intorb.F:594:72: +tce_mo2e_zones_4a_disk_ga.F:574:72: - 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last + 574 | key_end(i)=ibuba | ^ -Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:471:15: +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga.F:78:30: - 471 | INTEGER size_last - | ^~~~~~~~~ -note: 'size_last' was declared here + 78 | integer imaxp12,istart,ibuba,sumx + | ^~~~~ +note: 'ibuba' was declared here get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -44000,23 +43974,58 @@ 45 | integer key_ix,nkey,first_h,second_h | ^~~~~~~~ note: 'second_h' was declared here -Compiling tce_restart_triples.F... -Compiling tce_restart_quadruples.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' -Compiling tce_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... -Compiling tce_dens_pp_offset.F... -tce_mo2e_zones_4a_disk_ga.F:574:72: +tce_mo2e_offset_intorb.F:597:72: - 574 | key_end(i)=ibuba + 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga.F:78:30: +Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:23: - 78 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g1a' was declared here +tce_mo2e_offset_intorb.F:598:72: + + 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop + | ^ +Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:27: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g2a' was declared here +tce_mo2e_offset_intorb.F:595:72: + + 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop + | ^ +Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:15: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g3a' was declared here +tce_mo2e_offset_intorb.F:596:72: + + 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a + | ^ +Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:19: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g4a' was declared here +tce_mo2e_offset_intorb.F:594:72: + + 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last + | ^ +Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:471:15: + + 471 | INTEGER size_last + | ^~~~~~~~~ +note: 'size_last' was declared here +Compiling tce_restart_quadruples.F... +Compiling tce_dens_hh_offset.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -44027,28 +44036,30 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +Compiling tce_dens_hp_offset.F... +Compiling tce_dens_pp_offset.F... +Compiling tce_diis.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... +Compiling tce_diis_init.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_diis_switch.F... Compiling tce_diagnose_t1.F... -Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -ar: creating /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a -echo /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' -Making all in diis2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' +Compiling tce_diis_tidy.F... Compiling tce_fourindex_driver.F... +Compiling tce_jacobi_t1.F... Compiling tce_fock_create.F... Compiling tce_multipole_create.F... +Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_t3.F... Compiling tce_reference_check.F... +Compiling tce_jacobi_t4.F... +Compiling tce_fock_destroy.F... Compiling tce_fourindex_cleanup.F... tce_reference_check.F:43:53: @@ -44058,30 +44069,43 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... +Compiling tce_jacobi_l1.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... Compiling tce_create_x1.F... Compiling tce_create_x2.F... +Compiling tce_jacobi_l2.F... Compiling tce_create_x3.F... Compiling tce_create_x4.F... Compiling tce_create_y1.F... +Compiling tce_jacobi_l3.F... Compiling tce_create_y2.F... Compiling tce_create_y3.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... Compiling tce_clone_x2.F... +Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_t3a.F... Compiling tce_clone_x3.F... Compiling tce_clone_x4.F... +Compiling tce_jacobi_x3a.F... Compiling tce_clone_y1.F... +Compiling t2_2_y2.F... Compiling tce_clone_y2.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... Compiling tce_t1_offset_new.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... Compiling tce_t4_offset_new.F... @@ -44093,19 +44117,21 @@ Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' Compiling tce_ccsd_driver.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... -Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... +Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsdt_lambda_driver.F... Compiling tce_ccsdtq_lambda_driver.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... Compiling tce_ccsdtq_response_driver.F... -Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsd_symm_polar.F... +Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsdtq_symm_polar.F... Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... @@ -44116,15 +44142,8 @@ Compiling tce_init_new.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... -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_diis2.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... +Compiling tce_ao2e_disk.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -44165,9 +44184,16 @@ 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_jacobi_tr1.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling tce_ao2e_disk.F... +tce_tile_new.F:112:50: + + 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_mo2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -44178,9 +44204,9 @@ 387 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here -Compiling tce_jacobi_tr2.F... -Compiling tce_jacobi_tr3.F... -Compiling tce_jacobi_tr4.F... +Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -44191,7 +44217,7 @@ 42 | logical rohf | ^~~~ note: 'rohf' was declared here -Compiling tce_jacobi_lr1.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -44202,19 +44228,17 @@ 686 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here -Compiling tce_mo2e_disk.F... -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... -Compiling tce_jacobi_lr4.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... +Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o +ar: creating /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a Compiling tce_mo2e_2emet3.F... Compiling tce_mo2e_2emet3_n5.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' +echo /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' +Making all in diis2 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -44255,7 +44279,6 @@ 96 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet4.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -44266,6 +44289,8 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +Compiling tce_mo2e_2emet4.F... +Compiling tce_mo2e_2emet4_n5.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -44276,17 +44301,6 @@ 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:82:30: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -Compiling tce_mo2e_2emet4_n5.F... tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -44307,16 +44321,6 @@ 97 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here -Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o -echo /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' -Making all in gradients -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/gradients' -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -44327,9 +44331,21 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' +tce_mo2e_2emet4.F:578:72: + + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4.F:82:30: + + 82 | integer imaxp12,istart,ibuba,sumx + | ^~~~~ +note: 'ibuba' was declared here +Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... Compiling cc2_energy.F... Compiling ccsd_lambda.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/gradients' Compiling ccsd_lr_alpha.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... @@ -44345,6 +44361,7 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^~~~~~ note: 'maxwrk' was declared here +Compiling tce_diis_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -44361,35 +44378,23 @@ 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 tce_gradient.F... +Compiling tce_diis2.F... +Compiling tce_jacobi_tr1.F... +Compiling tce_jacobi_tr2.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -tce_gradient.F:325:54: - - 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tce_gradient.F:940:54: - - 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_energy.F... +Compiling tce_jacobi_tr3.F... +Compiling tce_jacobi_tr4.F... Compiling tce_t2a_offset.F... -Compiling ccsd_left.F... -Compiling ccsd_gradient.F... -Compiling ccsd_1pdm_hh_mo.F... +Compiling tce_jacobi_lr1.F... +Compiling tce_jacobi_lr2.F... +Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_lr4.F... Compiling tce_x2a_offset.F... -Compiling ccsd_1pdm_pp_mo.F... Compiling new_ga4ind_N5.F... -Compiling ccsd_1pdm_hp_mo.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... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -44400,17 +44405,9 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -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 ccsd_1pdm_ph_mo.F... -Compiling ccsd_2pdm_hhhh_mo.F... -Compiling ccsd_2pdm_hhhp_mo.F... -new_ga4ind_N5.F:2049:39: - - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) +Compiling tce_eom_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 @@ -44421,9 +44418,13 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling ccsd_2pdm_hhpp_mo.F... -Compiling ccsd_2pdm_hphh_mo.F... -Compiling tce_eom_xguess.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' +new_ga4ind_N5.F:2049:39: + + 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + | 1 +Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -44434,8 +44435,6 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling ccsd_2pdm_hphp_mo.F... -Compiling tce_eom_yguess.F... tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -44446,8 +44445,46 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o +echo /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' +Making all in gradients +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/gradients' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/gradients' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce' +Compiling tce_gradient.F... +Compiling ccsd_energy.F... +Compiling ccsd_left.F... +Compiling ccsd_gradient.F... +Compiling ccsd_1pdm_pp_mo.F... +Compiling ccsd_1pdm_hh_mo.F... +Compiling ccsd_1pdm_ph_mo.F... +Compiling ccsd_1pdm_hp_mo.F... +Compiling ccsd_2pdm_hhhp_mo.F... +Compiling ccsd_2pdm_hhhh_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... +Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... -Compiling ma_transpose.F... +tce_gradient.F:325:54: + + 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then + | 2 +...... + 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +tce_gradient.F:940:54: + + 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) + | 2 +...... + 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_2pdm_pphh_mo.F... Compiling ccsd_2pdm_pphp_mo.F... Compiling ccsd_2pdm_pppp_mo.F... @@ -44471,14 +44508,13 @@ Compiling zvec_x_b_e_a.F... Compiling zvec_x_b_e_b.F... Compiling zvec_x_b_f.F... -Compiling zvec_x_c_b.F... Compiling zvec_x_c_a.F... +Compiling zvec_x_c_b.F... Compiling ccsd_zvec.F... Compiling wdm_hh_mo_a.F... Compiling wdm_hh_mo_b_a_a.F... Compiling wdm_hh_mo_b_a_b.F... Compiling wdm_hh_mo_b_b_a.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce' Compiling wdm_hh_mo_b_b_b.F... Compiling wdm_hh_mo_c_a.F... Compiling wdm_hh_mo_c_b_a.F... @@ -44494,8 +44530,8 @@ Compiling wdm_hp_mo_a.F... Compiling wdm_hp_mo_b_a_a.F... Compiling wdm_hp_mo_b_a_b.F... -Compiling wdm_hp_mo_b_b_a.F... Compiling wdm_hp_mo_b_b_b.F... +Compiling wdm_hp_mo_b_b_a.F... Compiling wdm_hp_mo_b_c.F... Compiling wdm_hp_mo_b_d_a.F... Compiling wdm_hp_mo_b_d_b.F... @@ -44526,8 +44562,8 @@ Compiling tce_dens_pphp_offset.F... Compiling tce_dens_pppp_offset.F... Compiling tce_zvec_x1_offset.F... -Compiling tce_2pdm_offset.F... Compiling put_2pdm_hhhh.F... +Compiling tce_2pdm_offset.F... Compiling put_2pdm_hhhp.F... Compiling put_2pdm_hhpp.F... Compiling put_2pdm_hphh.F... @@ -44546,14 +44582,14 @@ Compiling ao_tiles.F... Compiling btrans1.F... Compiling ao_1prdm_write.F... +Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... Compiling tce_grad1.F... -Compiling tce_gradients_doit.F... Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... +Compiling btrans2.F... Compiling eomccsd_energy.F... Compiling eomccsd_left.F... -Compiling btrans2.F... Compiling eomccsd_gradients.F... Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... @@ -44602,9 +44638,9 @@ Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... Compiling ccsd_1prdm_hp.F... -Compiling ccsd_1prdm_pp.F... Compiling ccsd_1prdm_ph.F... Compiling icsd_t1.F... +Compiling ccsd_1prdm_pp.F... Compiling icsd_t2.F... Compiling ccsd_kernels.F... Compiling ccsd_t2_7.F... @@ -44624,8 +44660,8 @@ Compiling ccsd_lambda1_1.F... Compiling ccsd_lambda1_2.F... Compiling ccsd_lambda2.F... -Compiling ccsd_lambda1_mod.F... Compiling ccsd_density1.F... +Compiling ccsd_lambda1_mod.F... ccsd_lambda1_mod.F:5436:72: 5436 | &+nvab) * (h6b_2 - 1))))) @@ -44698,11 +44734,11 @@ Compiling lambda_ccsd_t.F... Compiling lambda_ccsd_t_left.F... Compiling ccsd_t_doubles_l.F... -Compiling ccsd_t_singles_l.F... Compiling ccsd2_t.F... +Compiling ccsd_t_singles_l.F... Compiling ccsd2_t_left.F... -Compiling ccsd2_q_left.F... Compiling ccsd2_q.F... +Compiling ccsd2_q_left.F... Compiling ccsd2_q_right.F... ccsd2_q.F:55:72: @@ -44714,6 +44750,7 @@ 32 | integer k_right,l_right | ^~~~~~~ note: 'k_right' declared here +Compiling ccsdt2_q.F... ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -44734,18 +44771,6 @@ 36 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here -ccsd2_q.F:58:72: - - 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_q.F:33:15: - - 33 | integer k_left,l_left - | ^~~~~~ -note: 'k_left' declared here -Compiling ccsdt2_q.F... -Compiling ccsdt2_q_left.F... ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44756,7 +44781,20 @@ 42 | integer k_right,l_right | ^~~~~~~ note: 'k_right' declared here +Compiling ccsdt2_q_left.F... +ccsd2_q.F:58:72: + + 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] +ccsd2_q.F:33:15: + + 33 | integer k_left,l_left + | ^~~~~~ +note: 'k_left' declared here Compiling ccsdt2_q_right.F... +Compiling cr_ccsd_t_D.F... +Compiling cr_ccsd_t_E.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44767,8 +44805,6 @@ 43 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here -Compiling cr_ccsd_t_D.F... -Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... @@ -44790,6 +44826,10 @@ 87 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_t_6dts.F... +Compiling ccsd_t_singles_l_6dts.F... +Compiling ccsd_t_doubles_l_6dts.F... +Compiling ccsd_t_dts_kernels_omp.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) @@ -44810,10 +44850,6 @@ 222 | integer k_denom,l_denom | ^~~~~~~ note: 'k_denom' declared here -Compiling ccsd_t_6dts.F... -Compiling ccsd_t_singles_l_6dts.F... -Compiling ccsd_t_doubles_l_6dts.F... -Compiling ccsd_t_dts_kernels_omp.F... Compiling ccsd_t_transpose.F... Compiling offl_ccsd_t_doubles_l.F... Compiling ccsd_t_kernels_omp.F... @@ -44838,13 +44874,12 @@ Compiling cr_eomccsd_t_gr.F... Compiling t2t12.F... Compiling nr0.F... -Compiling c2excit2.F... Compiling c1excit2.F... +Compiling c2excit2.F... Compiling q3rexpt2.F... 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... 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) @@ -44865,6 +44900,7 @@ 66 | integer k_den0,l_den0 | ^~~~~~ note: 'k_den0' declared here +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) @@ -44893,15 +44929,15 @@ Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_1_2_2.F... Compiling cr_eomccsd_t_n2_1_1_3.F... -Compiling cr_eomccsd_t_n2_1_2.F... Compiling cr_eomccsd_t_n2_1_3.F... +Compiling cr_eomccsd_t_n2_1_2.F... Compiling cr_eomccsd_t_n2_1_3_1.F... Compiling offset_cr_eomccsd_t_n2_1_3_1.F... Compiling cr_eomccsd_t_n2_1_3_2.F... Compiling cr_eomccsd_t_n2_1_3_2_1.F... Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... -Compiling cr_eomccsd_t_n2_1_3_3.F... Compiling cr_eomccsd_t_n2_1_4.F... +Compiling cr_eomccsd_t_n2_1_3_3.F... Compiling cr_eomccsd_t_n2_1_4_1.F... Compiling offset_cr_eomccsd_t_n2_1_4_1.F... Compiling cr_eomccsd_t_n2_1_5.F... @@ -44917,19 +44953,19 @@ Compiling cr_eomccsd_t_n2_1_8.F... Compiling cr_eomccsd_t_n2_1_8_1.F... Compiling offset_cr_eomccsd_t_n2_1_8_1.F... -Compiling cr_eomccsd_t_n2_1_8_2.F... Compiling cr_eomccsd_t_n2_1_9.F... +Compiling cr_eomccsd_t_n2_1_8_2.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 offset_cr_eomccsd_t_n2_2_1_1.F... Compiling cr_eomccsd_t_n2_2_1_1.F... +Compiling offset_cr_eomccsd_t_n2_2_1_1.F... Compiling cr_eomccsd_t_n2_2_1_2.F... Compiling cr_eomccsd_t_n2_2_1_3.F... Compiling cr_eomccsd_t_n2_2_1_4.F... Compiling cr_eomccsd_t_n2_3.F... -Compiling offset_cr_eomccsd_t_n2_3_1.F... Compiling cr_eomccsd_t_n2_3_1.F... +Compiling offset_cr_eomccsd_t_n2_3_1.F... Compiling cr_eomccsd_t_n2_3_2.F... Compiling cr_eomccsd_t_n2_3_2_1.F... Compiling offset_cr_eomccsd_t_n2_3_2_1.F... @@ -44956,15 +44992,15 @@ Compiling cr_eomccsd_t_n2_4_2_2.F... Compiling cr_eomccsd_t_n2_4_2_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_2_2_1.F... -Compiling cr_eomccsd_t_n2_4_2_2_2.F... Compiling cr_eomccsd_t_n2_4_2_3.F... +Compiling cr_eomccsd_t_n2_4_2_2_2.F... Compiling cr_eomccsd_t_n2_4_2_4.F... Compiling cr_eomccsd_t_n2_5.F... Compiling cr_eomccsd_t_n2_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_1.F... Compiling cr_eomccsd_t_n2_5_2.F... -Compiling offset_cr_eomccsd_t_n2_5_2_1.F... Compiling cr_eomccsd_t_n2_5_2_1.F... +Compiling offset_cr_eomccsd_t_n2_5_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2.F... Compiling cr_eomccsd_t_n2_5_2_2_1.F... Compiling offset_cr_eomccsd_t_n2_5_2_2_1.F... @@ -44979,8 +45015,8 @@ Compiling offset_cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4_2.F... Compiling cr_eomccsd_t_n2_5_5.F... -Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_5_1.F... +Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_5_6.F... Compiling cr_eomccsd_t_n2_6.F... @@ -45117,124 +45153,124 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb1.F:288:72: +emb2.F:295:72: - 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:80:15: +emb2.F:82:15: - 80 | integer k_right1,l_right1 !r0*M3(T1,T2) + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^~~~~~~~ note: 'k_right1' declared here -emb1.F:303:72: +emb2.F:308:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:15: +emb2.F:83:15: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^~~~~~~~ note: 'k_right2' declared here -emb1.F:312:72: +emb2.F:317:72: - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:79:15: +emb2.F:81:15: - 79 | integer k_den,l_den + 81 | integer k_den,l_den | ^~~~~ note: 'k_den' declared here -emb1.F:308:72: +emb2.F:313:72: - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:89:15: +emb2.F:92:15: - 89 | integer k_den0,l_den0 + 92 | integer k_den0,l_den0 | ^~~~~~ note: 'k_den0' declared here -emb1.F:321:72: +emb2.F:326:72: - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:15: +emb2.F:129:15: - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^~~~~~ note: 'k_c2vs' declared here -emb1.F:336:72: +emb2.F:341:72: - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:21: +emb2.F:131:21: - 128 | integer l_c1v,k_c1v + 131 | integer l_c1v,k_c1v | ^~~~~ note: 'k_c1v' declared here -emb2.F:295:72: +emb1.F:288:72: - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:82:15: +emb1.F:80:15: - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^~~~~~~~ note: 'k_right1' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:15: +emb1.F:81:15: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^~~~~~~~ note: 'k_right2' declared here -emb2.F:317:72: +emb1.F:312:72: - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:15: +emb1.F:79:15: - 81 | integer k_den,l_den + 79 | integer k_den,l_den | ^~~~~ note: 'k_den' declared here -emb2.F:313:72: +emb1.F:308:72: - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:92:15: +emb1.F:89:15: - 92 | integer k_den0,l_den0 + 89 | integer k_den0,l_den0 | ^~~~~~ note: 'k_den0' declared here -emb2.F:326:72: +emb1.F:321:72: - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:15: +emb1.F:126:15: - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^~~~~~ note: 'k_c2vs' declared here -emb2.F:341:72: +emb1.F:336:72: - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:21: +emb1.F:128:21: - 131 | integer l_c1v,k_c1v + 128 | integer l_c1v,k_c1v | ^~~~~ note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/emb' @@ -45304,8 +45340,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/cc3' Compiling cc3_t3.F... Compiling ccsdt1b_t3.F... -Compiling ccsdt3_t3.F... Compiling ccsdt2_t3.F... +Compiling ccsdt3_t3.F... Compiling eomccsdt1_x3.F... Compiling eomcc3_x3.F... Compiling eomccsdt3_x3.F... @@ -45336,10 +45372,10 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mbpt2' Compiling mbpt2_e.F... Compiling mbpt2_t1.F... +Compiling mbpt2_t2.F... Compiling mbpt2_t2_b.F... Compiling mbpt2_t3.F... Compiling mbpt2_t1_sd.F... -Compiling mbpt2_t2.F... Compiling mbpt2_t2_sd.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mbpt2' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mbpt2' @@ -45427,9 +45463,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/cisdtq' Compiling cisdtq_e.F... Compiling cisdtq_c1.F... +Compiling cisdtq_c2.F... Compiling cisdtq_c3.F... Compiling cisdtq_c4.F... -Compiling cisdtq_c2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/cisdtq' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/cisdtq' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.lock @@ -45478,42 +45514,42 @@ Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... -cr_eomccsd_tasim.F:261:72: +cr_eomccsd_t_act.F:253:72: - 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:84:15: +cr_eomccsd_t_act.F:84:15: 84 | integer k_right,l_right | ^~~~~~~ note: 'k_right' declared here -cr_eomccsd_tasim.F:267:72: +cr_eomccsd_t_act.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:86:15: +cr_eomccsd_t_act.F:86:15: 86 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here -cr_eomccsd_t_act.F:253:72: +cr_eomccsd_tasim.F:261:72: - 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:84:15: +cr_eomccsd_tasim.F:84:15: 84 | integer k_right,l_right | ^~~~~~~ note: 'k_right' declared here -cr_eomccsd_t_act.F:267:72: +cr_eomccsd_tasim.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:86:15: +cr_eomccsd_tasim.F:86:15: 86 | integer k_left,l_left | ^~~~~~ @@ -45529,15 +45565,15 @@ Making all in sort make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/sort' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/sort' +Compiling tce_sort_4kg.c... Compiling tce_sort0.F... Compiling tce_sortacc0.f... -Compiling tce_sort_4kg.c... Compiling new_sort2.F... Compiling new_sort4.F... Compiling new_sort6.F... Compiling tce_sort8.F... -Compiling tce_sort1.f... Compiling tce_sortacc8.F... +Compiling tce_sort1.f... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/sort' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/sort' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.lock @@ -45613,10 +45649,10 @@ Compiling tce_print_ipx1.F... Compiling tce_print_ipx2.F... Compiling tce_ipx1_offset.F... -Compiling tce_eom_ipxguess.F... Compiling tce_ipx2_offset.F... -Compiling tce_jacobi_ipx2.F... +Compiling tce_eom_ipxguess.F... Compiling tce_jacobi_ipx1.F... +Compiling tce_jacobi_ipx2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/ipccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/ipccsd' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.lock @@ -45632,8 +45668,8 @@ Compiling ccsdt_t1.F... Compiling ccsdt_t2.F... Compiling ccsdt_t3.F... -Compiling ccsdt_t2a.F... Compiling ccsdt_t1a.F... +Compiling ccsdt_t2a.F... Compiling ccsdt_t3a.F... Compiling ccsdt_t3_1.F... Compiling ccsdt_t3_1_1.F... @@ -45642,8 +45678,8 @@ Compiling ccsdt_t3_1_2_1.F... Compiling OFFSET_ccsdt_t3_1_2_1.F... Compiling ccsdt_t3_1_2_2.F... -Compiling ccsdt_t3_1_2_2_1.F... Compiling OFFSET_ccsdt_t3_1_2_2_1.F... +Compiling ccsdt_t3_1_2_2_1.F... Compiling ccsdt_t3_1_2_2_2.F... Compiling ccsdt_t3_1_2_3.F... Compiling ccsdt_t3_1_3.F... @@ -45653,11 +45689,11 @@ Compiling ccsdt_t3_1_4.F... Compiling ccsdt_t3_1_4_1.F... Compiling OFFSET_ccsdt_t3_1_4_1.F... -Compiling ccsdt_t3_1_4_2.F... Compiling ccsdt_t3_1_5.F... +Compiling ccsdt_t3_1_4_2.F... Compiling ccsdt_t3_1_5_1.F... -Compiling ccsdt_t3_1_5_2.F... Compiling OFFSET_ccsdt_t3_1_5_1.F... +Compiling ccsdt_t3_1_5_2.F... Compiling ccsdt_t3_1_6.F... Compiling ccsdt_t3_1_7.F... Compiling ccsdt_t3_2.F... @@ -45670,9 +45706,9 @@ Compiling ccsdt_t3_2_3_2.F... Compiling ccsdt_t3_2_4.F... Compiling ccsdt_t3_2_5.F... -Compiling ccsdt_t3_3.F... Compiling ccsdt_t3_3_1.F... Compiling OFFSET_ccsdt_t3_3_1.F... +Compiling ccsdt_t3_3.F... Compiling ccsdt_t3_3_2.F... Compiling ccsdt_t3_3_2_1.F... Compiling OFFSET_ccsdt_t3_3_2_1.F... @@ -45689,8 +45725,8 @@ Compiling OFFSET_ccsdt_t3_5_1.F... Compiling ccsdt_t3_5_2.F... Compiling ccsdt_t3_5_2_1.F... -Compiling OFFSET_ccsdt_t3_5_2_1.F... Compiling ccsdt_t3_5_2_2.F... +Compiling OFFSET_ccsdt_t3_5_2_1.F... Compiling ccsdt_t3_5_3.F... Compiling ccsdt_t3_6.F... Compiling ccsdt_t3_6_1.F... @@ -45708,13 +45744,13 @@ Compiling OFFSET_ccsdt_t3_8_1_2_1.F... Compiling ccsdt_t3_8_1_2_2.F... Compiling ccsdt_t3_8_1_3.F... -Compiling ccsdt_t3_8_1_4.F... Compiling ccsdt_t3_8_2.F... +Compiling ccsdt_t3_8_1_4.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_1.F... Compiling ccsdt_t3_8_3.F... +Compiling ccsdt_t3_8_3_1.F... Compiling OFFSET_ccsdt_t3_8_3_1.F... Compiling ccsdt_t3_8_3_2.F... Compiling ccsdt_t3_8_4.F... @@ -45730,8 +45766,8 @@ Compiling ccsdt_t3a_1_2.F... Compiling ccsdt_t3a_1_2_1.F... Compiling OFFSET_ccsdt_t3a_1_2_1.F... -Compiling ccsdt_t3a_1_2_2.F... Compiling ccsdt_t3a_1_2_2_1.F... +Compiling ccsdt_t3a_1_2_2.F... Compiling OFFSET_ccsdt_t3a_1_2_2_1.F... Compiling ccsdt_t3a_1_2_2_2.F... Compiling ccsdt_t3a_1_2_3.F... @@ -45751,8 +45787,8 @@ Compiling ccsdt_t3a_1_7.F... Compiling ccsdt_t3a_2.F... Compiling ccsdt_t3a_2_1.F... -Compiling OFFSET_ccsdt_t3a_2_1.F... Compiling ccsdt_t3a_2_2.F... +Compiling OFFSET_ccsdt_t3a_2_1.F... Compiling ccsdt_t3a_2_3.F... Compiling ccsdt_t3a_2_3_1.F... Compiling OFFSET_ccsdt_t3a_2_3_1.F... @@ -45819,8 +45855,8 @@ Compiling acolo_o_2p.F... Compiling acolo_1p_2h.F... Compiling acolo_2h.F... -Compiling acolo_1p_1h.F... Compiling acolo_1h.F... +Compiling acolo_1p_1h.F... Compiling acolo_2p_1h.F... Compiling acolo_1p.F... Compiling acolo_1a_2h.F... @@ -45843,10 +45879,10 @@ Compiling ccsdt_lambda1_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_1.F... Compiling ccsdt_lambda1_2_2.F... -Compiling ccsdt_lambda1_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_2_1.F... -Compiling ccsdt_lambda1_2_2_2.F... +Compiling ccsdt_lambda1_2_2_1.F... Compiling ccsdt_lambda1_2_3.F... +Compiling ccsdt_lambda1_2_2_2.F... Compiling ccsdt_lambda1_2_4.F... Compiling ccsdt_lambda1_3.F... Compiling ccsdt_lambda1_3_1.F... @@ -45882,8 +45918,8 @@ Compiling OFFSET_ccsdt_lambda1_5_6_1.F... Compiling ccsdt_lambda1_5_6_2.F... Compiling ccsdt_lambda1_5_7.F... -Compiling ccsdt_lambda1_5_8.F... Compiling ccsdt_lambda1_6.F... +Compiling ccsdt_lambda1_5_8.F... Compiling ccsdt_lambda1_6_1.F... Compiling OFFSET_ccsdt_lambda1_6_1.F... Compiling ccsdt_lambda1_6_2.F... @@ -45912,11 +45948,11 @@ Compiling ccsdt_lambda1_7_1.F... Compiling OFFSET_ccsdt_lambda1_7_1.F... Compiling ccsdt_lambda1_7_2.F... -Compiling ccsdt_lambda1_8.F... Compiling ccsdt_lambda1_8_1.F... +Compiling ccsdt_lambda1_8.F... Compiling OFFSET_ccsdt_lambda1_8_1.F... -Compiling ccsdt_lambda1_8_2.F... Compiling ccsdt_lambda1_8_2_1.F... +Compiling ccsdt_lambda1_8_2.F... Compiling OFFSET_ccsdt_lambda1_8_2_1.F... Compiling ccsdt_lambda1_8_2_2.F... Compiling ccsdt_lambda1_8_2_2_1.F... @@ -45924,8 +45960,8 @@ Compiling ccsdt_lambda1_8_2_2_2.F... Compiling ccsdt_lambda1_8_2_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_2_2_1.F... -Compiling ccsdt_lambda1_8_2_2_3.F... Compiling ccsdt_lambda1_8_2_2_2_2.F... +Compiling ccsdt_lambda1_8_2_2_3.F... Compiling ccsdt_lambda1_8_2_3.F... Compiling ccsdt_lambda1_8_2_3_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_3_1.F... @@ -45943,8 +45979,8 @@ Compiling OFFSET_ccsdt_lambda1_8_4_1.F... Compiling ccsdt_lambda1_8_4_2.F... Compiling ccsdt_lambda1_8_4_2_1.F... -Compiling ccsdt_lambda1_8_5.F... Compiling OFFSET_ccsdt_lambda1_8_4_2_1.F... +Compiling ccsdt_lambda1_8_5.F... Compiling ccsdt_lambda1_8_5_1.F... Compiling OFFSET_ccsdt_lambda1_8_5_1.F... Compiling ccsdt_lambda1_8_5_2.F... @@ -45963,27 +45999,27 @@ Compiling OFFSET_ccsdt_lambda1_8_7_1.F... Compiling ccsdt_lambda1_8_7_2.F... Compiling ccsdt_lambda1_8_7_3.F... -Compiling ccsdt_lambda1_8_9.F... Compiling ccsdt_lambda1_8_8.F... +Compiling ccsdt_lambda1_8_9.F... Compiling ccsdt_lambda1_8_9_1.F... Compiling OFFSET_ccsdt_lambda1_8_9_1.F... Compiling ccsdt_lambda1_8_9_2.F... Compiling ccsdt_lambda1_8_10.F... Compiling ccsdt_lambda1_8_10_1.F... Compiling OFFSET_ccsdt_lambda1_8_10_1.F... -Compiling ccsdt_lambda1_8_11.F... Compiling ccsdt_lambda1_8_10_2.F... -Compiling ccsdt_lambda1_8_12.F... +Compiling ccsdt_lambda1_8_11.F... Compiling ccsdt_lambda1_8_12_1.F... +Compiling ccsdt_lambda1_8_12.F... Compiling OFFSET_ccsdt_lambda1_8_12_1.F... -Compiling ccsdt_lambda1_8_12_3.F... Compiling ccsdt_lambda1_8_12_2.F... +Compiling ccsdt_lambda1_8_12_3.F... Compiling ccsdt_lambda1_8_13.F... Compiling ccsdt_lambda1_8_13_1.F... Compiling OFFSET_ccsdt_lambda1_8_13_1.F... Compiling ccsdt_lambda1_8_13_2.F... -Compiling ccsdt_lambda1_8_14.F... Compiling ccsdt_lambda1_8_13_3.F... +Compiling ccsdt_lambda1_8_14.F... Compiling ccsdt_lambda1_8_14_1.F... Compiling OFFSET_ccsdt_lambda1_8_14_1.F... Compiling ccsdt_lambda1_8_14_2.F... @@ -46044,8 +46080,8 @@ 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... @@ -46059,9 +46095,9 @@ Compiling ccsdt_lambda1_14_8_1_2.F... Compiling ccsdt_lambda1_14_9.F... Compiling ccsdt_lambda1_14_9_1.F... -Compiling OFFSET_ccsdt_lambda1_14_9_1.F... Compiling ccsdt_lambda1_14_9_1_1.F... Compiling OFFSET_ccsdt_lambda1_14_9_1_1.F... +Compiling OFFSET_ccsdt_lambda1_14_9_1.F... Compiling ccsdt_lambda1_15.F... Compiling ccsdt_lambda1_15_1.F... Compiling OFFSET_ccsdt_lambda1_15_1.F... @@ -46102,11 +46138,11 @@ Compiling OFFSET_ccsdt_lambda1_18_2_1.F... Compiling ccsdt_lambda1_18_2_2.F... Compiling ccsdt_lambda1_18_3.F... +Compiling OFFSET_ccsdt_lambda1_18_3_1.F... Compiling ccsdt_lambda1_18_3_1.F... Compiling ccsdt_lambda1_18_3_2.F... -Compiling OFFSET_ccsdt_lambda1_18_3_1.F... -Compiling ccsdt_lambda1_18_4.F... Compiling ccsdt_lambda1_18_5.F... +Compiling ccsdt_lambda1_18_4.F... Compiling ccsdt_lambda1_18_5_1.F... Compiling OFFSET_ccsdt_lambda1_18_5_1.F... Compiling ccsdt_lambda1_18_6.F... @@ -46126,8 +46162,8 @@ Compiling ccsdt_lambda1_21_1.F... Compiling OFFSET_ccsdt_lambda1_21_1.F... Compiling ccsdt_lambda1_21_1_1.F... -Compiling OFFSET_ccsdt_lambda1_21_1_1.F... Compiling ccsdt_lambda1_21_1_1_1.F... +Compiling OFFSET_ccsdt_lambda1_21_1_1.F... Compiling OFFSET_ccsdt_lambda1_21_1_1_1.F... Compiling ccsdt_lambda1_21_1_1_2.F... Compiling ccsdt_lambda1_21_2.F... @@ -46184,15 +46220,15 @@ Compiling ccsdt_lambda2_10_2_1.F... Compiling OFFSET_ccsdt_lambda2_10_2_1.F... Compiling ccsdt_lambda2_10_2_2.F... -Compiling OFFSET_ccsdt_lambda2_10_2_2_1.F... Compiling ccsdt_lambda2_10_2_2_1.F... +Compiling OFFSET_ccsdt_lambda2_10_2_2_1.F... Compiling ccsdt_lambda2_10_2_2_2.F... Compiling ccsdt_lambda2_10_2_3.F... Compiling ccsdt_lambda2_10_2_4.F... Compiling ccsdt_lambda2_10_3.F... Compiling ccsdt_lambda2_10_3_1.F... -Compiling OFFSET_ccsdt_lambda2_10_3_1.F... Compiling ccsdt_lambda2_10_3_2.F... +Compiling OFFSET_ccsdt_lambda2_10_3_1.F... Compiling ccsdt_lambda2_10_3_3.F... Compiling ccsdt_lambda2_10_4.F... Compiling ccsdt_lambda2_10_5.F... @@ -46200,8 +46236,8 @@ Compiling OFFSET_ccsdt_lambda2_10_5_1.F... Compiling ccsdt_lambda2_10_5_2.F... Compiling ccsdt_lambda2_10_6.F... -Compiling ccsdt_lambda2_10_7.F... Compiling ccsdt_lambda2_10_8.F... +Compiling ccsdt_lambda2_10_7.F... Compiling ccsdt_lambda2_11.F... Compiling ccsdt_lambda2_11_1.F... Compiling OFFSET_ccsdt_lambda2_11_1.F... @@ -46209,15 +46245,15 @@ Compiling ccsdt_lambda2_11_2_1.F... Compiling OFFSET_ccsdt_lambda2_11_2_1.F... Compiling ccsdt_lambda2_11_2_2.F... -Compiling OFFSET_ccsdt_lambda2_11_2_2_1.F... Compiling ccsdt_lambda2_11_2_2_1.F... +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.F... Compiling ccsdt_lambda2_11_3_1.F... Compiling OFFSET_ccsdt_lambda2_11_3_1.F... -Compiling ccsdt_lambda2_11_4.F... Compiling ccsdt_lambda2_11_3_2.F... +Compiling ccsdt_lambda2_11_4.F... Compiling ccsdt_lambda2_11_4_1.F... Compiling OFFSET_ccsdt_lambda2_11_4_1.F... Compiling ccsdt_lambda2_11_4_2.F... @@ -46257,8 +46293,8 @@ Compiling OFFSET_ccsdt_lambda2_15_1.F... Compiling ccsdt_lambda2_15_2.F... Compiling ccsdt_lambda2_16.F... -Compiling ccsdt_lambda2_16_1.F... Compiling OFFSET_ccsdt_lambda2_16_1.F... +Compiling ccsdt_lambda2_16_1.F... Compiling ccsdt_lambda2_16_2.F... Compiling ccsdt_lambda2_17.F... Compiling ccsdt_lambda2_17_1.F... @@ -46332,8 +46368,8 @@ Compiling eomccsdt_y3.F... Compiling eomccsdt_density1.F... Compiling eomccsdt_denominator.F... -Compiling eomccsdt_x2a.F... Compiling eomccsdt_x1a.F... +Compiling eomccsdt_x2a.F... Compiling eomccsdt_density1_1_1.F... Compiling eomccsdt_density1_1_2.F... Compiling eomccsdt_density1_1_3.F... @@ -46485,8 +46521,8 @@ Compiling alpha_1_1_3_1.F... Compiling alpha_1_1_3_2.F... Compiling alpha_1_1_3.F... -Compiling alpha_1_1_4_2.F... Compiling alpha_1_1_4_1.F... +Compiling alpha_1_1_4_2.F... Compiling alpha_1_1_4.F... Compiling alpha_1_1_5_1.F... Compiling alpha_1_1_5.F... @@ -46497,8 +46533,8 @@ Compiling alpha_1_2_2.F... Compiling alpha_1_2.F... Compiling alpha_1_3_1.F... -Compiling alpha_1_4_1.F... Compiling alpha_1_3.F... +Compiling alpha_1_4_1.F... Compiling alpha_1_4.F... Compiling alpha_1.F... Compiling alpha_2_1_1.F... @@ -46529,14 +46565,14 @@ Compiling alpha_2_3_2_4.F... Compiling alpha_2_3_2.F... Compiling alpha_2_3_3_1.F... +Compiling alpha_2_3_4_1.F... Compiling alpha_2_3_3.F... Compiling alpha_2_3_4.F... -Compiling alpha_2_3_4_1.F... Compiling alpha_2_3_5_1.F... Compiling alpha_2_3_5.F... Compiling alpha_2_3_6_1.F... -Compiling alpha_2_3_7_1.F... Compiling alpha_2_3_6.F... +Compiling alpha_2_3_7_1.F... Compiling alpha_2_3_7.F... Compiling alpha_2_3_8_1.F... Compiling alpha_2_3_8.F... @@ -46583,16 +46619,16 @@ Compiling alpha_2_5_1_3.F... Compiling alpha_2_5_13.F... Compiling alpha_2_5_14_1_1.F... -Compiling alpha_2_5_14_1.F... Compiling alpha_2_5_14_2_1.F... +Compiling alpha_2_5_14_1.F... Compiling alpha_2_5_14_2.F... Compiling alpha_2_5_14.F... Compiling alpha_2_5_1.F... Compiling alpha_2_5_2_1.F... Compiling alpha_2_5_2.F... Compiling alpha_2_5_3_1.F... -Compiling alpha_2_5_3.F... Compiling alpha_2_5_3_2.F... +Compiling alpha_2_5_3.F... Compiling alpha_2_5_4_1.F... Compiling alpha_2_5_4_2_1.F... Compiling alpha_2_5_4_2.F... @@ -46610,16 +46646,16 @@ Compiling alpha_2_5_9.F... Compiling alpha_2_5.F... Compiling alpha_2_6_1_1.F... -Compiling alpha_2_6.F... Compiling alpha_2_6_1.F... +Compiling alpha_2_6.F... Compiling alpha_2_7_1_1.F... Compiling alpha_2_7_1_2_1.F... Compiling alpha_2_7_1_2.F... Compiling alpha_2_7_1.F... Compiling alpha_2_7_2_1.F... Compiling alpha_2_7_2.F... -Compiling alpha_2_7_3.F... Compiling alpha_2_7_3_1.F... +Compiling alpha_2_7_3.F... Compiling alpha_2_7_4_1.F... Compiling alpha_2_7_4_2_1.F... Compiling alpha_2_7_4_2.F... @@ -46641,16 +46677,16 @@ Compiling alpha_2_8_4_1_1.F... Compiling alpha_2_8_4_1_2_1.F... Compiling alpha_2_8_4_1_2.F... -Compiling alpha_2_8_4_1.F... Compiling alpha_2_8_4_2_1.F... +Compiling alpha_2_8_4_1.F... Compiling alpha_2_8_4_2.F... Compiling alpha_2_8_4_3_1.F... Compiling alpha_2_8_4_3_2_1.F... Compiling alpha_2_8_4_3_2.F... Compiling alpha_2_8_4_3.F... Compiling alpha_2_8_4_4_1.F... -Compiling alpha_2_8_4_5_1_1.F... Compiling alpha_2_8_4_4.F... +Compiling alpha_2_8_4_5_1_1.F... Compiling alpha_2_8_4_5_1.F... Compiling alpha_2_8_4_5.F... Compiling alpha_2_8_4.F... @@ -46659,8 +46695,8 @@ Compiling alpha_2_8_5_2_1.F... Compiling alpha_2_8_5_2.F... Compiling alpha_2_8_5.F... -Compiling alpha_2_8_6_1.F... Compiling alpha_2_8_6_1_1.F... +Compiling alpha_2_8_6_1.F... Compiling alpha_2_8_6_2_1.F... Compiling alpha_2_8_6_2.F... Compiling alpha_2_8_6_3_1.F... @@ -46684,8 +46720,8 @@ Compiling offset_alpha_1_1_1.F... Compiling offset_alpha_1_1_3_1.F... Compiling offset_alpha_1_1_4_1.F... -Compiling offset_alpha_1_1_5_1.F... Compiling offset_alpha_1_1_6_1.F... +Compiling offset_alpha_1_1_5_1.F... Compiling offset_alpha_1_2_1.F... Compiling offset_alpha_1_3_1.F... Compiling offset_alpha_1_4_1.F... @@ -46703,24 +46739,24 @@ 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_5_1.F... Compiling offset_alpha_2_3_4_1.F... -Compiling offset_alpha_2_3_6_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_9_1.F... Compiling offset_alpha_2_3_9_1_1.F... +Compiling offset_alpha_2_3_9_1.F... Compiling offset_alpha_2_3_9_2_1.F... Compiling offset_alpha_2_4_1_1.F... -Compiling offset_alpha_2_4_1.F... Compiling offset_alpha_2_5_10_1_1.F... +Compiling offset_alpha_2_4_1.F... Compiling offset_alpha_2_5_10_1.F... Compiling offset_alpha_2_5_10_2_1.F... Compiling offset_alpha_2_5_10_3_1.F... Compiling offset_alpha_2_5_10_4_1.F... -Compiling offset_alpha_2_5_10_6_1.F... -Compiling offset_alpha_2_5_10_7_1.F... Compiling offset_alpha_2_5_10_5_1.F... +Compiling offset_alpha_2_5_10_7_1.F... +Compiling offset_alpha_2_5_10_6_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... @@ -46733,15 +46769,15 @@ Compiling offset_alpha_2_5_13_1.F... Compiling offset_alpha_2_5_13_2_1.F... Compiling offset_alpha_2_5_14_1_1.F... -Compiling offset_alpha_2_5_14_2_1.F... Compiling offset_alpha_2_5_14_1.F... +Compiling offset_alpha_2_5_14_2_1.F... Compiling offset_alpha_2_5_1.F... Compiling offset_alpha_2_5_2_1.F... Compiling offset_alpha_2_5_3_1.F... Compiling offset_alpha_2_5_4_1.F... Compiling offset_alpha_2_5_4_2_1.F... -Compiling offset_alpha_2_5_5_1.F... Compiling offset_alpha_2_5_6_1.F... +Compiling offset_alpha_2_5_5_1.F... Compiling offset_alpha_2_5_7_1.F... Compiling offset_alpha_2_5_8_1.F... Compiling offset_alpha_2_5_9_1.F... @@ -46855,8 +46891,8 @@ Making all in mrcc make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc' Compiling tce_mrcc_input.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc' Making all in include +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc/include' tce_mrcc_input.F:127:55: @@ -46866,20 +46902,30 @@ 127 | if (.not.rtdb_put(rtdb,'mrcc:subsize',mt_int,1,isubsize)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tce_mrcc_readref.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc/include' Compiling tce_mrcc_energy.F... +Compiling tce_mrcc_readref.F... Compiling tce_mrcc_calcexcit.F... Compiling tce_mrcc_sortint.F... -Compiling tce_mrcc_macpy.F... Compiling tce_mrcc_tile.F... +Compiling tce_mrcc_macpy.F... Compiling tce_mrcc_fillindexarray.F... -Compiling create_mr_evl_sorted.F... Compiling tce_mrcc_uhf.F... +Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... Compiling tce_mrcc_mo2e.F... Compiling tce_mrcc_ao2e.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc/include' Compiling tce_subnxtask.F... +Compiling tce_mrcc_sublock.c... +Compiling eaf_mrcc.F... +tce_mrcc_tile.F:180:50: + + 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tce_subnxtask.F:85:72: 85 | end @@ -46890,17 +46936,7 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here -Compiling tce_mrcc_sublock.c... -Compiling eaf_mrcc.F... Compiling tce_t3ac_offset.F... -tce_mrcc_tile.F:180:50: - - 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_t4ac_offset.F... tce_mrcc_energy.F:207:57: @@ -46910,7 +46946,7 @@ 207 | if (.not.rtdb_get(rtdb,'mrcc:icheckpoint',mt_int,1,icheckpoint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tce_mrcc_refs_sym.F... +Compiling tce_mrcc_force_orben.F... tce_mrcc_energy.F:2160:54: 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -46924,7 +46960,7 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling tce_mrcc_force_orben.F... +Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... Compiling tce_mrcc_diis.F... @@ -46950,11 +46986,8 @@ 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_mrcc_c1.F... -Compiling tce_mrcc_c1_offset.F... Compiling tce_jacobi_sub_t2.F... -Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c2_offset.F... +Compiling tce_mrcc_c1.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -46965,17 +46998,20 @@ 45 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here +Compiling tce_mrcc_c1_offset.F... +Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc/ccsd' Compiling tce_mrcc_diis_new.F... Compiling tce_mrcc_create_cas1.F... Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc/include' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc/include' +Making all in ccsd +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc/ccsd' tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -47013,8 +47049,8 @@ Compiling mr_ccsd_dcl.F... Compiling T2_C2_1.F... Compiling T2_C2.F... -Compiling T2_pg_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 @@ -47073,8 +47109,8 @@ Compiling tce_uss_offdiagonal_1.F... Compiling tce_uss_offdiagonal_2.F... Compiling tce_uss_offdiagonal_3.F... -Compiling ccsd_r3.F... Compiling tce_uss_offdiagonal_4.F... +Compiling ccsd_r3.F... Compiling ccsd_r4.F... Compiling tce_uss_aux.F... Compiling tce_uss_T1_R1.F... @@ -47099,24 +47135,24 @@ 38 | integer sizenew,ihashold,ioff,sizenew1,ioff1,ioff2 | ^~~~ note: 'ioff' was declared here -tce_uss_offdiagonal_3.F:462:11: +tce_uss_offdiagonal_2.F:417:11: - 462 | if(ioff1.ne.ioff) then + 417 | if(ioff1.ne.ioff) then | ^ Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_3.F:57:32: +tce_uss_offdiagonal_2.F:42:32: - 57 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 + 42 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^~~~ note: 'ioff' was declared here -tce_uss_offdiagonal_2.F:417:11: +tce_uss_offdiagonal_3.F:462:11: - 417 | if(ioff1.ne.ioff) then + 462 | if(ioff1.ne.ioff) then | ^ Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_2.F:42:32: +tce_uss_offdiagonal_3.F:57:32: - 42 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 + 57 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^~~~ note: 'ioff' was declared here tce_uss_offdiagonal_4.F:465:11: @@ -47159,17 +47195,17 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/bq' Making libraries in mm make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/mm' +Compiling mm_input.F... Compiling mm_data.F... Compiling mm_coords.F... -Compiling mm_input.F... Compiling mm_vdw.F... Compiling mm_bond.F... Compiling mm_bond_coords.F... +Compiling mm_link.F... Compiling mm_geom.F... Compiling mm_vdw_coords.F... -Compiling mm_link.F... -Compiling mm_bq.F... Compiling mm_neb.F... +Compiling mm_bq.F... Compiling mm_cons.F... mm_cons.F:68:29: @@ -47240,22 +47276,26 @@ 1454 | integer i1, i2, i3, i4 | ^~ note: 'i4' was declared here -mm_data.F:574:51: +mm_link.F:365:72: - 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) - | 1 -...... - 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mm_data.F:418:29: + 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + | ^ +Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:297:15: - 289 | call ga_brdcst(msg_smd,e, - | 2 -...... - 418 | call ga_brdcst(msg_smd,g, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) + 297 | integer i_i, i_j + | ^~~ +note: 'i_i' was declared here +mm_link.F:368:72: + + 368 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale + | ^ +Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:297:20: + + 297 | integer i_i, i_j + | ^~~ +note: 'i_j' was declared here mm_bond.F:1170:72: 1170 | xij = br(1,i1) - br(1,i2) @@ -47286,24 +47326,24 @@ 1140 | integer i1, i2, i3 | ^~ note: 'i3' was declared here -mm_link.F:365:72: +mm_link.F:487:72: - 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale | ^ Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:15: +mm_link.F:420:15: - 297 | integer i_i, i_j + 420 | integer i_i, i_j | ^~~ note: 'i_i' was declared here -mm_link.F:368:72: +mm_link.F:490:72: - 368 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale + 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale | ^ Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:20: +mm_link.F:420:20: - 297 | integer i_i, i_j + 420 | integer i_i, i_j | ^~~ note: 'i_j' was declared here mm_bond.F:1651:72: @@ -47346,26 +47386,42 @@ 1597 | integer i1, i2, i3, i4 | ^~ note: 'i4' was declared here -mm_link.F:487:72: +mm_data.F:574:51: - 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) + | 1 +...... + 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mm_data.F:418:29: + + 289 | call ga_brdcst(msg_smd,e, + | 2 +...... + 418 | call ga_brdcst(msg_smd,g, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mm_link.F:828:72: + + 828 | rh = rq - (rq-rl)*a | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:15: +Warning: 'rl' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:812:27: - 420 | integer i_i, i_j - | ^~~ -note: 'i_i' was declared here -mm_link.F:490:72: + 812 | double precision rq,rl,rh + | ^~ +note: 'rl' was declared here +mm_link.F:828:72: - 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale + 828 | rh = rq - (rq-rl)*a | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:20: +Warning: 'rq' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:812:24: - 420 | integer i_i, i_j - | ^~~ -note: 'i_j' was declared here + 812 | double precision rq,rl,rh + | ^~ +note: 'rq' was declared here mm_bond.F:1258:72: 1258 | xij = br(1,i1) - br(1,i2) @@ -47396,26 +47452,6 @@ 1226 | integer i1, i2, i3 | ^~ note: 'i3' was declared here -mm_link.F:828:72: - - 828 | rh = rq - (rq-rl)*a - | ^ -Warning: 'rl' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:812:27: - - 812 | double precision rq,rl,rh - | ^~ -note: 'rl' was declared here -mm_link.F:828:72: - - 828 | rh = rq - (rq-rl)*a - | ^ -Warning: 'rq' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:812:24: - - 812 | double precision rq,rl,rh - | ^~ -note: 'rq' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/mm' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libmm.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libmm.a mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o @@ -47675,55 +47711,17 @@ Making libraries in dimqm make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/dimqm' Compiling dimqm_input.F... -Compiling dimqm_prep.F... Compiling dimpar_input.F... +Compiling dimqm_prep.F... Compiling dimqm_main.F... Compiling dimqm_polarizability.F... +Compiling dimqm_f2d.F... Compiling dimqm_iterative.F... Compiling qmr_real.F... -Compiling dimqm_f2d.F... Compiling qmr_complex.F... Compiling matvecReal.F... Compiling matvecComplex.F... Compiling dimqm_EqmE.F... -dimqm_input.F:159:55: - - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -matvecReal.F:59:62: - - 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -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)). -dimpar_input.F:265:38: - - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -matvecComplex.F:63:62: - - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -47748,7 +47746,22 @@ 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling t2.F... +dimqm_input.F:159:55: + + 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmr_complex.F:215:41: + + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 +...... + 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -47783,12 +47796,40 @@ 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: + + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +matvecReal.F:59:62: + + 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +matvecComplex.F:63:62: + + 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling t2.F... Compiling pphilo.F... Compiling dimqm_fldpot.F... Compiling dimqm_EqmN.F... Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... Compiling dimqm_printDipole.F... +Compiling dimqm_Dens2Dipoles.F... +Compiling dimqm_indDipoles.F... +Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... +Compiling dimqm_lclfld.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -47797,12 +47838,9 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -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 seeded_qmr_real_augment.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -47811,42 +47849,8 @@ 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). -Compiling seeded_qmr_real_augment.F... -Compiling qmr_seed_real.F... Compiling dimqm_tidy.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) -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)). Compiling qmr_seed_complex.F... -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)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -47904,6 +47908,39 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling seeded_qmr_complex.F... +qmr_seed_real.F:188:37: + + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 2 +...... + 188 | $ mt_dbl, 1,sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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) +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 dimqm_broadcast.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -47912,15 +47949,6 @@ 202 | $ mt_dbl, 1, cosn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dimqm_broadcast.F... qmr_seed_complex.F:263:41: 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -47929,10 +47957,25 @@ 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_fock_xc.F... Compiling CubicSpline.F... +Compiling dim_fock_xc.F... +seeded_qmr_real.F:121:38: + + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling dim_getv.F... -Compiling dim_tabcd.F... +dimqm_broadcast.F:33:32: + + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 +...... + 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -47956,22 +47999,15 @@ 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_broadcast.F:33:32: - - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 -...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dim_tabcd.F... Compiling dim_eval_fnl.F... Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... dim_getv.F:107:72: 107 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -Compiling dim_grid_quadv0b.F... dim_getv.F:78:24: 78 | double precision time1_xc,time2_xc @@ -47987,10 +48023,11 @@ 78 | double precision time1_xc,time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here +Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... -Compiling dim_grid_quadv0a.F... Compiling dimqm_rohf.F... Compiling dimqm_util.F... +Compiling dimqm_addop_uhf.F... dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -48012,7 +48049,6 @@ 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)). -Compiling dimqm_addop_uhf.F... dimqm_rohf.F:136:59: 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) @@ -48136,6 +48172,22 @@ Compiling ga_chol_inv_seq.F... Compiling gw_input.F... Compiling gw_defaults.F... +Compiling gw_init.F... +Compiling gw_finalize.F... +Compiling gw_memory.F... +Compiling gw_vxc.F... +Compiling gw_donewton.F... +Compiling gw_cdgw_buildin.F... +Compiling gw_cdgw_newton.F... +Compiling gw_cdgw.F... +gw_defaults.F:29:46: + + 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. + | 2 +...... + 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -48176,22 +48228,7 @@ 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_finalize.F... -Compiling gw_init.F... -Compiling gw_vxc.F... -Compiling gw_donewton.F... -Compiling gw_cdgw_buildin.F... -Compiling gw_memory.F... -Compiling gw_cdgw_newton.F... -Compiling gw_cdgw.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)). +Compiling gw_cdgw_graph.F... gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48207,35 +48244,18 @@ 175 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -gw_init.F:86:56: - - 83 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) - | 2 -...... - 86 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_init.F:333:34: - - 168 | call int_init(pars%rtdb, 1, cd_bas_han) - | 2 -...... - 333 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling gw_analytic.F... +Compiling gw_analytic_newton.F... gw_cdgw_newton.F:212:72: 212 | Sigma(llmo+iqp-1,isp) = SigmaC + Sigma_X | ^ Warning: 'sigmac' may be used uninitialized [-Wmaybe-uninitialized] -Compiling gw_cdgw_graph.F... gw_cdgw_newton.F:38:41: 38 | GWTYP :: I, dI, R, dR, SigmaC, dSigmaC | ^~~~ note: 'sigmac' was declared here -Compiling gw_analytic.F... -Compiling gw_analytic_newton.F... gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -48245,6 +48265,22 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling gw_analytic_graph.F... +gw_init.F:86:56: + + 83 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) + | 2 +...... + 86 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +gw_init.F:333:34: + + 168 | call int_init(pars%rtdb, 1, cd_bas_han) + | 2 +...... + 333 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/gwmol' gw_analytic_newton.F:101:28: @@ -48261,6 +48297,14 @@ 203 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +gw_analytic_graph.F:141:32: + + 128 | call ga_brdcst(1038,converged,logs,0) + | 2 +...... + 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_graph.F:326:72: 326 | $ resmat(1:npoints,iqp) ),dim=1)) @@ -48281,27 +48325,21 @@ 35 | double precision timer, timer2, rms3(3), const, nspace | ^~~~~~ note: 'nspace' was declared here -gw_analytic_graph.F:141:32: - - 128 | call ga_brdcst(1038,converged,logs,0) - | 2 -...... - 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling gw_ri_init.F... -Compiling gw_tools.F... Compiling gw_invdiag.F... Compiling gw_analytic_wmn.F... +Compiling gw_analytic_sigmac.F... +Compiling gw_tools.F... Compiling gw_analytic_ovscale.F... -Compiling gw_analytic_addrpa.F... Compiling gw_analytic_rpa.F... Compiling gw_analytic_scalxpy.F... -Compiling gw_analytic_sigmac.F... -Compiling gw_minres.F... +Compiling gw_analytic_addrpa.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... gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -48330,8 +48368,6 @@ 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling gw_cdgw_buildin_graph.F... -Compiling gw_cdgw_buildpi.F... Compiling gw_cdgw_buildrn_minres.F... gw_cdgw_buildrn_minres.F:207:28: @@ -48392,20 +48428,12 @@ Compiling bse_init.F... Compiling bse_analytic.F... Compiling bse_davidson.F... -Compiling bse_defaults.F... Compiling bse_lanczos.F... +Compiling bse_defaults.F... Compiling bse_finalize.F... Compiling bse_ri_init.F... Compiling bse_wmn.F... Compiling bse_analytic_cis.F... -bse_input.F:119:50: - - 62 | if (.not.rtdb_put(rtdb, 'bse:analytic', mt_log, 1, .true.)) - | 2 -...... - 119 | if(.not.rtdb_put(rtdb,'bse:elower',mt_dbl,1,temp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling bse_analytic_tda.F... bse_defaults.F:21:47: @@ -48415,9 +48443,16 @@ 21 | & rtdb_put(rtdb,'bse:elower',mt_dbl,1,0d0) .and. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +bse_input.F:119:50: + + 62 | if (.not.rtdb_put(rtdb, 'bse:analytic', mt_log, 1, .true.)) + | 2 +...... + 119 | if(.not.rtdb_put(rtdb,'bse:elower',mt_dbl,1,temp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling bse_oscstr.F... Compiling bse_puteris.F... -Compiling bse_get_eia.F... bse_davidson.F:128:31: 94 | call ga_set_data(g_x,2,(/npoles,ntrials/),mt_dbl) @@ -48450,19 +48485,6 @@ 178 | call ga_brdcst(mt_dbl,dbl_mb(k_dia), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling bse_davidson_diagonal.F... -bse_ri_init.F:178:72: - - 178 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -Compiling bse_davidson_kvec.F... -bse_ri_init.F:29:34: - - 29 | integer g_3ceris,shlo,shhi,offset,ld,g_tmp - | ^~~~~~ -note: 'offset' was declared here -Compiling bse_davidson_guess.F... bse_init.F:107:57: 67 | if (.not.rtdb_get(pars%rtdb,'bse:init',mt_log,1,ldum)) @@ -48479,9 +48501,23 @@ 293 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling bse_get_eia.F... +Compiling bse_davidson_diagonal.F... +bse_ri_init.F:178:72: + + 178 | offk = k_buf + offset*nij + | ^ +Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] +bse_ri_init.F:29:34: + + 29 | integer g_3ceris,shlo,shhi,offset,ld,g_tmp + | ^~~~~~ +note: 'offset' was declared here +Compiling bse_davidson_kvec.F... +Compiling bse_davidson_guess.F... Compiling bse_davidson_kortho.F... -Compiling bse_davidson_restart.F... Compiling bse_davidson_newvecs.F... +Compiling bse_davidson_restart.F... Compiling bse_davidson_residual.F... Compiling bse_s2.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/bsemol' @@ -48515,7 +48551,6 @@ GNUmakefile:28: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' Compiling yscal.F... -Compiling ycopy.F... Compiling ydot.F... Compiling ygemm.F... Compiling ygemv.F... @@ -48525,43 +48560,44 @@ Compiling yaxpy.F... Compiling yspsvx.F... Compiling yposv.F... +Compiling ycopy.F... Compiling ysyev.F... Compiling ysyevd.F... Compiling ysyevx.F... Compiling yger.F... Compiling yrot.F... Compiling ylaset.F... +Compiling yswap.F... Compiling ygebak.F... Compiling ygebal.F... -Compiling yswap.F... Compiling ynrm2.F... Compiling ylacpy.F... Compiling ylascl.F... Compiling ylange.F... Compiling ytrevc.F... Compiling yhseqr.F... -Compiling ygehrd.F... Compiling yorghr.F... +Compiling ygehrd.F... Compiling ysterf.F... Compiling ylarnv.F... Compiling ylagtf.F... Compiling ylagts.F... Compiling yasum.F... Compiling ypotri.F... -Compiling ypotrf.F... Compiling ysygv.F... -Compiling ygeev.F... +Compiling ypotrf.F... Compiling ygeevx.F... +Compiling ygeev.F... +Compiling ygels.F... Compiling ygelss.F... Compiling ygtsv.F... -Compiling ygels.F... Compiling ypftrf.F... +Compiling ypftri.F... Compiling ytfsm.F... Compiling ygetrf.F... -Compiling ypftri.F... Compiling ygetrs.F... -Compiling ygetri.F... Compiling ifily.F... +Compiling ygetri.F... Compiling jscal.F... Compiling jaxpy.F... Compiling jgemm.F... @@ -48576,17 +48612,17 @@ Compiling jgetrf.F... Compiling ysfrk.F... Compiling ysysv.F... -Compiling ysytrs.F... Compiling ysytrf.F... -Compiling ysymv.F... +Compiling ysytrs.F... Compiling ysymm.F... +Compiling ysymv.F... Compiling ysyr2k.F... Compiling ytrmm.F... Compiling ytrtri.F... -Compiling jlacp2.F... Compiling ysyrk.F... -Compiling jsyrk.F... +Compiling jlacp2.F... Compiling jsysv.F... +Compiling jsyrk.F... Compiling jsytrf.F... Compiling ystebz.F... Compiling ystein.F... @@ -48623,8 +48659,8 @@ Compiling util_version.F... Compiling util_nwchem_version.F... Compiling util_scalapack_info.F... -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util' Making all in md5 +make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util' make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util/md5' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util/md5' make[3]: Nothing to be done for '/build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwcutil.a'. @@ -52072,7 +52108,7 @@ converting tce_mrcc_ao2e.F to 64-bit integers for BLAS/LAPACK converting tce_subnxtask.F to 64-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 64-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.3649944 +Could not open file: tce_mrcc_sublock.F.1463758 converting eaf_mrcc.F to 64-bit integers for BLAS/LAPACK converting tce_t3ac_offset.F to 64-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 64-bit integers for BLAS/LAPACK @@ -52261,25 +52297,25 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -cp util_module_avail_F.begin ../util/util_module_avail.F -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +cp util_module_avail_F.begin ../util/util_module_avail.F +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG cat util_module_avail_F.end >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h -echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h -echo corresponding to these libraries: >> NWCHEM_CONFIG +echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h -echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h +echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG @@ -52296,30 +52332,30 @@ `hostname` at `date` > nwchem_config.h echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG -echo "# Request modules from user: pnnl" >> nwchem_config.h cp census.skeleton ../stubs.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h +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 for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> nwchem_config.h +for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG -cp util_module_avail_F.begin ../util/util_module_avail.F echo The following directories are excluded from the build: >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG -for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/config' @@ -52335,11 +52371,11 @@ ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 -Making libraries in include test -d /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64 -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/include' test -d /build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64 ./util/util_nwchem_version.bash +Making libraries in include +make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/include' for dir in include basis geom inp input pstat rtdb task symmetry util perfm bq cons peigs_comm NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.3.1/build-mpich/src/$dir ; \ (cd /build/reproducible-path/nwchem-7.3.1/build-mpich/src/$dir; make SKIP_COMPILERS=1 include_stamp) ; \ @@ -53823,13 +53859,13 @@ Making libraries in basis make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/basis' Compiling basis.F... -Compiling bas_input.F... Compiling bas_contrib.F... +Compiling bas_input.F... +Compiling bas_checksum.F... Compiling basisP.F... Compiling bas_blas.F... Compiling bas_blasP.F... Compiling bas_vec_info.F... -Compiling bas_checksum.F... bas_checksum.F:45:43: 44 | call checksum_update(ltob, bas_spherical(basis)) @@ -53875,16 +53911,24 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/geom' Compiling geom.F... Compiling geom_input.F... -Compiling geom_input2.F... Compiling geom_3d.F... -Compiling geom_2d.F... +Compiling geom_input2.F... Compiling geom_1d.F... -Compiling geom_numcore.F... Compiling geom_checksum.F... +Compiling geom_2d.F... Compiling geom_print_ecce.F... +Compiling geom_numcore.F... Compiling geom_freeze.F... Compiling geom_fragment.F... Compiling geom_getsym.F... +geom_freeze.F:54:49: + + 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then + | 2 +...... + 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -53901,14 +53945,6 @@ 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -geom_freeze.F:54:49: - - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 -...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling geom_driver_utils.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/geom' geom_getsym.F:87:16: @@ -53941,22 +53977,6 @@ 36 | double precision err1, xmax, xmax1 | ^~~~~ note: 'xmax1' was declared here -geom_input.F:367:57: - - 253 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) - | 2 -...... - 367 | if (.not.rtdb_put(rtdb,'geom:istart',MT_INT,1,istart)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -geom_input.F:770:11: - - 730 | if (rtdb_get(rtdb, 'qcharge', MT_DBL, 1, qcharge)) then - | 2 -...... - 770 | D dont_verifygeom)) dont_verifygeom=.false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_driver_utils.F:173:10: 173 | if (err .gt. err1) then @@ -53977,6 +53997,22 @@ 36 | double precision err1, xmax, xmax1 | ^~~~~ note: 'xmax1' was declared here +geom_input.F:367:57: + + 253 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) + | 2 +...... + 367 | if (.not.rtdb_put(rtdb,'geom:istart',MT_INT,1,istart)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +geom_input.F:770:11: + + 730 | if (rtdb_get(rtdb, 'qcharge', MT_DBL, 1, qcharge)) then + | 2 +...... + 770 | D dont_verifygeom)) dont_verifygeom=.false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom.F:1108:11: 1104 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -54002,21 +54038,6 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling geom_hnd.F... -geom_hnd.F:4619:12: - - 4618 | 120 DO 260 NR=1,N2 - | 2 - 4619 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -geom_hnd.F:5053:40: - - 5053 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5132 | if (parallel) call ga_brdcst(32, a, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_input.F:4611:12: 4611 | IF(ATOMIC) WRITE(IW,*) 'THIS IS AN ATOM' @@ -54052,6 +54073,21 @@ 4506 | integer kat,k,JJC4,JJS4,jjc2,j,i | ^ note: 'k' was declared here +geom_hnd.F:4619:12: + + 4618 | 120 DO 260 NR=1,N2 + | 2 + 4619 | IK=IA(NR+1)+NR + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +geom_hnd.F:5053:40: + + 5053 | 20 if (parallel) call ga_brdcst(323, status, + | 1 +...... + 5132 | if (parallel) call ga_brdcst(32, a, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_input.F:4149:72: 4149 | return @@ -54171,13 +54207,14 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/inp' Making libraries in input make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/input' +Compiling input_mem.F... Compiling input_parse.F... Compiling memory_input.F... -Compiling input_mem.F... -Compiling input_set.F... Compiling input_title.F... +Compiling input_set.F... Compiling get_inp_file.F... Compiling memory_def.F... +Compiling speech_input.F... input_set.F:173:12: 170 | $ int_mb(i_values)) @@ -54186,7 +54223,6 @@ 173 | $ dbl_mb(i_values)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling speech_input.F... input_mem.F:66:33: 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) @@ -54219,8 +54255,8 @@ Compiling pstat_term.F... Compiling pstat_alloc.F... Compiling pstat_on.F... -Compiling pstat_off.F... Compiling pstat_pr_all.F... +Compiling pstat_off.F... Compiling pstat_free.F... Compiling pstat_pr_han.F... Compiling pstat_pr_det.F... @@ -54236,12 +54272,11 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/rtdb' Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/rtdb/hdbm' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/rtdb/hdbm' Compiling rtdb_f2c.c... -Compiling rtdb.c... Compiling rtdb_seq.c... -Compiling context.c... Compiling context_f2c.c... +Compiling context.c... +Compiling rtdb.c... context_f2c.c: In function 'context_get_': context_f2c.c:68:35: warning: passing argument 1 of 'string_to_fortchar' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 68 | int status = string_to_fortchar(string, len, tmp); @@ -54249,13 +54284,6 @@ context_f2c.c:39:37: note: expected 'char *' but argument is of type 'const char *' 39 | static int string_to_fortchar(char *f, int flen, char *buf) | ~~~~~~^ -rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] - 1192 | char* fname) - | ~~~~~~^~~~~ -In file included from rtdb_seq.c:42: -rtdb.h:166:42: note: previously declared as an array 'char[36]' - 166 | extern int rtdb_seq_getfname(const int, char [36]); - | ^~~~~~~~~ rtdb.c:178:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] 178 | char* fname) | ~~~~~~^~~~~ @@ -54263,6 +54291,14 @@ rtdb.h:145:38: note: previously declared as an array 'char[36]' 145 | extern int rtdb_getfname(const int, char [36]); | ^~~~~~~~~ +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/rtdb/hdbm' +rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] + 1192 | char* fname) + | ~~~~~~^~~~~ +In file included from rtdb_seq.c:42: +rtdb.h:166:42: note: previously declared as an array 'char[36]' + 166 | extern int rtdb_seq_getfname(const int, char [36]); + | ^~~~~~~~~ rtdb.c: In function 'rtdb_getfname': rtdb.c:218:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] 218 | return status; @@ -54326,16 +54362,16 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/task' Compiling task_energy.F... Compiling task_gradient.F... -Compiling task_freq.F... Compiling task_optimize.F... -Compiling task_hessian.F... -Compiling task_dynamics.F... -Compiling task_thermo.F... +Compiling task_freq.F... Compiling task_et.F... Compiling task_save_state.F... +Compiling task_dynamics.F... +Compiling task_thermo.F... +Compiling task_hessian.F... Compiling task.F... -Compiling task_input.F... Compiling task_shell_input.F... +Compiling task_input.F... task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54344,14 +54380,6 @@ 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_freq.F:131:58: - - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54360,6 +54388,38 @@ 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_et.F:46:57: + + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 +...... + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_gradient.F:560:50: + + 320 | $ numerical)) numerical = .false. + | 2 +...... + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_gradient.F:66:57: + + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_freq.F:131:58: + + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54400,41 +54460,7 @@ 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_et.F:46:57: - - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 -...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling task_num_grad.F... -Compiling task_vscf.F... -task_gradient.F:560:50: - - 320 | $ numerical)) numerical = .false. - | 2 -...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_gradient.F:66:57: - - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_property.F... -task.F:193:50: - - 193 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 -...... - 603 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -54451,16 +54477,17 @@ 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_dntmc.F... -task_dntmc.F:77:61: +Compiling task_vscf.F... +task.F:193:50: - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 193 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 ...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_bsse.F... + 603 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling task_property.F... +Compiling task_dntmc.F... task_hessian.F:302:72: 302 | end @@ -54471,24 +54498,16 @@ 166 | logical status, ignore, numerical, analytic | ^~~~~~ note: 'status' was declared here -Compiling task_jefftce.F... -Compiling task_ncc.F... -task_vscf.F:98:52: - - 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) - | 2 -...... - 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_vscf.F:156:58: +Compiling task_bsse.F... +task_dntmc.F:77:61: - 58 | 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 ...... - 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 + 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_jefftce.F... task_optimize.F:145:55: 87 | if (.not. rtdb_get(rtdb, 'opt:driver', mt_log, 1, ousedriver)) @@ -54497,6 +54516,7 @@ 145 | $ rtdb_get(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling task_ncc.F... task_optimize.F:169:63: 125 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54505,10 +54525,6 @@ 169 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling task_rfcf.F... -Compiling task_gwmol.F... -Compiling task_bsemol.F... -Compiling task_aoints.F... task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -54517,6 +54533,14 @@ 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_vscf.F:98:52: + + 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) + | 2 +...... + 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_num_grad.F:506:58: 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) @@ -54525,22 +54549,15 @@ 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_bsemol.F:80:53: - - 72 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 80 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_bsemol.F:129:58: +task_vscf.F:156:58: - 39 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 129 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + 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... task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54549,6 +54566,10 @@ 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_gwmol.F... +Compiling task_bsemol.F... +Compiling task_aoints.F... +Compiling task_nadtrc.F... task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -54565,33 +54586,6 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_nadtrc.F... -task_nadtrc.F:48:58: - - 28 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_aoints.F:111:58: - - 41 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 111 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_aoints.F:426:72: - - 426 | end - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_aoints.F:189:15: - - 189 | logical status - | ^~~~~~ -note: 'status' was declared here task_bsse.F:454:51: 439 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -54632,6 +54626,48 @@ 564 | if (.not. rtdb_put( rtdb, ctmp, mt_int ,nmon, mmon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_bsemol.F:80:53: + + 72 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 80 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_bsemol.F:129:58: + + 39 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 129 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_nadtrc.F:48:58: + + 28 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 48 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_aoints.F:111:58: + + 41 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 111 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_aoints.F:426:72: + + 426 | end + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_aoints.F:189:15: + + 189 | logical status + | ^~~~~~ +note: 'status' was declared here task_bsse.F:1597:72: 1597 | & j_mon_name(1:lenname) @@ -54659,11 +54695,10 @@ Compiling mprint.f... Compiling opprint.f... Compiling sym_put_geom.F... -Compiling spgen.F... -Compiling sym_nwc.F... Compiling sym_map.F... +Compiling sym_nwc.F... Compiling sym_apply_op.F... -Compiling sym_get_cart.F... +Compiling spgen.F... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -54674,40 +54709,38 @@ 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... -gensym.f:314:10: - - 314 | isym=nops*3 - | ^~~~ -Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_cent_map.F... sym_vec_sym.F:99:25: 99 | integer isphcart, i_nbf_per_sh | ^~~~~~~~~~~~ Warning: 'i_nbf_per_sh' may be used uninitialized [-Wmaybe-uninitialized] +Compiling sym_cent_map.F... Compiling sym_num_ops.F... Compiling sym_ops_get.F... +gensym.f:314:10: + + 314 | isym=nops*3 + | ^~~~ +Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] 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 sym_op_cname.F... Compiling deter3.F... Compiling sym_op_clsfy.F... Compiling sym_tr_bs_op.F... Compiling sym_bs_irrep.F... -Compiling sym_op_type.F... Compiling sym_char_tab.F... -Compiling sym_mo_adapt.F... -Compiling sym_inv_op.F... +Compiling sym_op_type.F... Compiling sym_pr_ctab.F... +Compiling sym_inv_op.F... +Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... -Compiling wrcell.F... -Compiling dctr.f... -Compiling sym_irrepname.F... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -54718,6 +54751,11 @@ 25 | integer class, op, ir, itrace, i | ^~~~~~ note: 'itrace' was declared here +Compiling wrcell.F... +Compiling dctr.f... +Compiling sym_irrepname.F... +Compiling sym_abelian.F... +Compiling sym_mol.F... sym_mo_adapt.F:324:30: 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -54725,14 +54763,12 @@ 324 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_abelian.F... -Compiling sym_mol.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/symmetry' -Compiling sym_sym.F... Compiling sym_mo_ap_op.F... +Compiling sym_sym.F... Compiling sym_bas_op.F... -Compiling sym_sh_pair.F... Compiling sym_bs_ir_id.F... +Compiling sym_sh_pair.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/symmetry' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/symmetry' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwcutil.lock @@ -54745,15 +54781,15 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util' Compiling output.f... Compiling errquit.F... +Compiling ffflush.F... Compiling print_center.F... Compiling util_sgroup.F... -Compiling ffflush.F... -Compiling util_flush.F... Compiling util_host.c... +Compiling util_flush.F... Compiling util_date.c... Compiling input_echo.F... -Compiling ga_iter_diag.F... Compiling util_transpose.F... +Compiling ga_iter_diag.F... Compiling ga_maxelt.F... Compiling nga_idamax.F... Compiling ga_pcg_min.F... @@ -54763,18 +54799,12 @@ Compiling ga_mix.F... Compiling ga_list.F... Compiling ga_it_proj.F... -Compiling ga_screen.F... -Compiling ga_get_diag.F... ga_iter_diag.F:377:72: 377 | end | ^ Warning: 'converged' may be used uninitialized [-Wmaybe-uninitialized] -ga_iter_diag.F:83:15: - - 83 | logical converged - | ^~~~~~~~~ -note: 'converged' was declared here +Compiling ga_screen.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -54783,6 +54813,12 @@ 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_iter_diag.F:83:15: + + 83 | logical converged + | ^~~~~~~~~ +note: 'converged' was declared here +Compiling ga_get_diag.F... Compiling fortchar.c... Compiling seq_output.F... util_sgroup.F:168:54: @@ -54794,20 +54830,10 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ga_mat2col.F... -Compiling util_ch_brd.F... Compiling two_ind_trn.F... +Compiling util_ch_brd.F... Compiling util_pname.F... Compiling sread.F... -Compiling swrite.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 banner.f... fortchar.c: In function 'fcrcv_': fortchar.c:80:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] 80 | } while ( clength == lenbuf && cstring[clength] != '\0'); @@ -54823,9 +54849,19 @@ 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling swrite.F... +Compiling banner.f... Compiling util_print.F... -Compiling util_module_avail.F... cp util_v_stub.F util_version.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_module_avail.F... Compiling util_nwchem_version.F... Compiling util_ga_version.F... Compiling util_nwchem_paper.F... @@ -54836,12 +54872,21 @@ Compiling mk_fit_xf.F... Compiling int_2c_ga.F... Compiling ma_solve.F... -Compiling util_cpusec.F... Compiling ga_local_mdot.F... +Compiling util_cpusec.F... Compiling util_wallsec.F... Compiling gather.f... -Compiling ga_trace_dg.F... Compiling scatter.f... +Compiling ga_trace_dg.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 lcopy.f... mk_fit_xf.F:95:10: 95 | If (Type .eq. 1) then @@ -54862,54 +54907,41 @@ 61 | Logical Status, DoSplit | ^~~~~~~ note: 'dosplit' was declared here -Compiling lcopy.f... 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_rtdb_speak.F... Compiling util_speak.c... +Compiling util_rtdb_speak.F... 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... +Compiling util_random.F... util_legal.F:339:16: 339 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) | ^ Warning: 'len_newchr' may be used uninitialized [-Wmaybe-uninitialized] -Compiling util_system.c... +Compiling util_job.F... util_legal.F:320:15: 320 | integer len_newchr | ^~~~~~~~~~ note: 'len_newchr' was declared here -Compiling util_sleep.c... util_system.c: In function 'util_system_': -Compiling util_rtdb_state.F... -Compiling ecce_print.c... util_system.c:22:12: warning: unused variable 'Siginit' [-Wunused-variable] 22 | void (*Siginit)(); | ^~~~~~~ util_system.c:21:9: warning: unused variable 'i' [-Wunused-variable] 21 | int i; | ^ -Compiling util_random.F... -Compiling util_job.F... Compiling util_getenv.F... Compiling util_getarg.F... Compiling util_nwchemrc.F... Compiling util_md.F... Compiling util_md_c.c... -Compiling util_md_sockets.c... -Compiling dgewr.F... -Compiling atoi.F... -Compiling indint.F... util_file_copy.c: In function 'util_file_parallel_copy': util_file_copy.c:74:34: warning: unused variable 'msgbuf' [-Wunused-variable] 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; @@ -54917,6 +54949,10 @@ util_file_copy.c:74:22: warning: unused variable 'msgnread' [-Wunused-variable] 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ +Compiling util_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... @@ -54950,6 +54986,14 @@ 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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)). util_md.F:323:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -54958,6 +55002,8 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling util_erf.F... +Compiling util_cflush.c... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -54966,7 +55012,6 @@ 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... nw_inp_from_file.F:46:72: 46 | end @@ -54993,15 +55038,6 @@ 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)). -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... Compiling util_ascii_plot.F... Compiling util_length_scale.F... Compiling ga_it2.F... @@ -55009,8 +55045,6 @@ Compiling ma_print.F... Compiling freeze_input.F... Compiling ga_extra.F... -Compiling util_ga_test.F... -Compiling util_test.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -55019,12 +55053,78 @@ 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util_test.F... +Compiling util_ga_test.F... Compiling util.c... Compiling util_patch_test.F... Compiling util_ndim_test.F... Compiling util_perf_test.F... Compiling util_test_lu.F... Compiling util_test_eig.F... +util_patch_test.F:626:42: + + 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 1 +...... + 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:629:38: + + 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 1 +...... + 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:649:33: + + 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) + | 1 +...... + 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:785:60: + + 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 1 +...... + 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:821:24: + + 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 1 +...... + 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:822:25: + + 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 1 +...... + 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:403:36: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +util_patch_test.F:403:41: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -55105,70 +55205,6 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -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)). util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -55241,7 +55277,25 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +ga_extra.F:52:47: + + 44 | call ga_get(g_a, i, i, j, j, number, 1) + | 2 +...... + 52 | call ga_get(g_a, i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_extra.F:54:46: + + 46 | call ga_put(g_a,i, i, j, j, number, 1) + | 2 +...... + 54 | call ga_put(g_a,i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling util_dra_test.F... +Compiling util_eaf_test.F... +Compiling util_sf_test.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -55266,25 +55320,8 @@ 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ga_extra.F:52:47: - - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 -...... - 52 | call ga_get(g_a, i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_eaf_test.F... -Compiling util_sf_test.F... Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -55317,7 +55354,6 @@ 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_io.F... Compiling util_xyz.F... Compiling util_ma.F... ga_lkain_2cpl3.F:111:34: @@ -55355,8 +55391,8 @@ Compiling util_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... Compiling util_dgeev.F... -Compiling util_nwsort.F... Compiling util_mygabcast.c... +Compiling util_nwsort.F... Compiling util_getppn.c... Compiling util_units.F... Compiling util_align.F... @@ -55367,6 +55403,8 @@ Compiling nwmolden.F... Compiling ao_1prdm_read.F... Compiling ao_1prdm_write.F... +Compiling util_strips.F... +Compiling util_poltensor.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -55377,8 +55415,6 @@ 602 | logical debug1 | ^~~~~~ note: 'debug1' was declared here -Compiling util_strips.F... -Compiling util_poltensor.F... Compiling util_mygop.F... Compiling util_isnan.c... Compiling util_blasthreads.F... @@ -55468,17 +55504,10 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies Compiling md5wrap.c... Compiling md5.c... md5.c: In function 'MD5Init': -md5wrap.c: In function 'checksum_update': -md5wrap.c:61:25: warning: passing argument 2 of 'MD5Update' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 61 | MD5Update(&context, buf, (unsigned int) len); - | ^~~ -In file included from md5wrap.c:4: -md5.h:38:28: note: expected 'unsigned char *' but argument is of type 'const void *' - 38 | void MD5Update (MD5_CTX *, unsigned char *, unsigned int); - | ^~~~~~~~~~~~~~~ md5.c:104:6: warning: old-style function definition [-Wold-style-definition] 104 | void MD5Init (context) | ^~~~~~~ @@ -55499,7 +55528,6 @@ 284 | static void Encode (output, input, len) | ^~~~~~ md5.c: In function 'Decode': -md5wrap.c: At top level: md5.c:302:13: warning: old-style function definition [-Wold-style-definition] 302 | static void Decode (output, input, len) | ^~~~~~ @@ -55511,10 +55539,18 @@ md5.c:330:13: warning: old-style function definition [-Wold-style-definition] 330 | static void MD5_memset (output, value, len) | ^~~~~~~~~~ +md5wrap.c: In function 'checksum_update': +md5wrap.c:61:25: warning: passing argument 2 of 'MD5Update' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] + 61 | MD5Update(&context, buf, (unsigned int) len); + | ^~~ +In file included from md5wrap.c:4: +md5.h:38:28: note: expected 'unsigned char *' but argument is of type 'const void *' + 38 | void MD5Update (MD5_CTX *, unsigned char *, unsigned int); + | ^~~~~~~~~~~~~~~ +md5wrap.c: At top level: md5wrap.c:109:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] 109 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ -/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util/md5' Compiling ga_matpow.F... Compiling util_pack.F... @@ -55522,10 +55558,11 @@ Compiling dabsmax.F... Compiling dfill.F... Compiling ifill.f... -Compiling mabyte_fill.F... Compiling ga_it_lsolve.F... +Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_orth.F... +Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwcutil.lock util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -55534,16 +55571,12 @@ 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)). +ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling ga_orthog.F... Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.f... Compiling stpr_sjacobi.F... -Compiling util_memcpy.c... -Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o md5.o -echo /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwcutil.a ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -55554,11 +55587,18 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^~~~~~~~~~ note: 'rnorm_prev' was declared here +Compiling util_memcpy.c... +Compiling ga_accback.c... +echo /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwcutil.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util/md5' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util/md5' Compiling ga_asymmetr.c... -Compiling ga_accback.c... Compiling util_gnxtval.c... +Compiling nxtask.F... +Compiling util_mirror.F... +Compiling ga_copy_dz.F... +Compiling dgami.f... ga_accback.c: In function 'ga_access_callback_release_': ga_accback.c:43:6: warning: old-style function definition [-Wold-style-definition] 43 | void ga_access_callback_release_(g_a, ilo, ihi, jlo, jhi, @@ -55567,22 +55607,18 @@ ga_accback.c:78:6: warning: old-style function definition [-Wold-style-definition] 78 | void nga_access_callback_release_(g_a, ilo, ihi, | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling nxtask.F... -Compiling ga_copy_dz.F... -Compiling util_mirror.F... -Compiling dgami.f... -Compiling util_eri_cholesky.F... nxtask.F:125:72: 125 | end | ^ Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -Compiling util_test_cholesky.F... nxtask.F:36:30: 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here +Compiling util_eri_cholesky.F... +Compiling util_test_cholesky.F... Compiling util_sillysort.F... nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] Compiling util_talker.c... @@ -55595,6 +55631,20 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling dsum.f... +Compiling dgefa.f... +Compiling zsum.f... +util_talker.c: In function 'util_talker_': +util_talker.c:88:76: warning: '%s' directive output may be truncated writing up to 255 bytes into a region of size 99 [-Wformat-truncation=] + 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", + | ^~ + 89 | addr_name_buf); + | ~~~~~~~~~~~~~ +util_talker.c:88:9: note: 'snprintf' output between 10 and 265 bytes into a destination of size 108 + 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 89 | addr_name_buf); + | ~~~~~~~~~~~~~~ dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -55605,8 +55655,6 @@ 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH | ^~ note: 'b2' was declared here -Compiling dsum.f... -Compiling dgefa.f... dgami.f:937:10: 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', @@ -55617,18 +55665,6 @@ 932 | I = NOS + 1 - II | ^ note: 'i' was declared here -Compiling zsum.f... -util_talker.c: In function 'util_talker_': -util_talker.c:88:76: warning: '%s' directive output may be truncated writing up to 255 bytes into a region of size 99 [-Wformat-truncation=] - 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", - | ^~ - 89 | addr_name_buf); - | ~~~~~~~~~~~~~ -util_talker.c:88:9: note: 'snprintf' output between 10 and 265 bytes into a destination of size 108 - 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 89 | addr_name_buf); - | ~~~~~~~~~~~~~~ util_rsg.f:102:16: 102 | if (e2(m) .le. c) go to 120 @@ -55709,18 +55745,10 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/cons' Compiling cons_input.F... Compiling cons.F... -Compiling cons_utils.F... Compiling cons_springs.F... -Compiling cons_rtdb.F... +Compiling cons_utils.F... Compiling cons_data.F... -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling cons_rtdb.F... cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then @@ -55737,6 +55765,14 @@ 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cons.F:564:20: + + 564 | > mt_int,1,nfa) + | 1 +...... + 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) @@ -55755,11 +55791,11 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/cons' Making libraries in peigs_comm make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/peigs_comm' -Compiling mxbrod.F... Compiling mxcombv1.F... +Compiling sum.F... Compiling mxsubs.F... +Compiling mxbrod.F... Compiling maxx.F... -Compiling sum.F... Compiling peigs_dgop.F... mxsubs.F:571:16: @@ -55814,9 +55850,6 @@ Compiling exact_mem.F... Compiling exactd_mem.F... Compiling int_1cg.F... -Compiling int_1estv.F... -Compiling int_2e2c.F... -Compiling int_1e3ov.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -55824,18 +55857,21 @@ :10:0: note: this is the location of the previous definition +Compiling int_1e3ov.F... +Compiling int_2e2c.F... +Compiling int_1estv.F... Compiling int_2e3c.F... Compiling int_acc.F... +Compiling int_canon.F... +Compiling int_chk_init.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS Warning: 'USE_TEXAS' redefined +Compiling int_chk_sh.F... :10:0: note: this is the location of the previous definition -Compiling int_chk_sh.F... -Compiling int_chk_init.F... -Compiling int_canon.F... Compiling int_func_c.F... Compiling int_init.F... Compiling int_l1e3ov.F... @@ -55843,7 +55879,6 @@ Compiling int_l1eh1.F... Compiling int_l1eke.F... Compiling int_l1eov.F... -Compiling int_l1epe.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -55852,6 +55887,7 @@ 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_l1epe.F... Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... @@ -55869,18 +55905,6 @@ Compiling int_nint.F... Compiling int_pgen1e.F... Compiling int_projpole.F... -Compiling int_term.F... -int_projpole.F:168:72: - - 168 | if (Li.eq.-1) i_gen = i_gen_save - | ^ -Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] -int_projpole.F:88:15: - - 88 | integer i_gen_save - | ^~~~~~~~~~ -note: 'i_gen_save' was declared here -Compiling intd_1eh1.F... int_mpole.F:315:72: 315 | if (Li.eq.-1) i_gen = i_gen_save @@ -55901,6 +55925,18 @@ 103 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here +Compiling int_term.F... +Compiling intd_1eh1.F... +int_projpole.F:168:72: + + 168 | if (Li.eq.-1) i_gen = i_gen_save + | ^ +Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] +int_projpole.F:88:15: + + 88 | integer i_gen_save + | ^~~~~~~~~~ +note: 'i_gen_save' was declared here Compiling intd_1eov.F... Compiling intd_1eke.F... Compiling int_1er.F... @@ -55934,8 +55970,17 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intd_1e3ov.F... Compiling intbd_init4c.F... +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 intbd_2e4c.F... Compiling intbdd_init4c.F... +Compiling intbdd_2e4c.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -55952,16 +55997,12 @@ 293 | call ycopy((3*nint_s),0.0d00,0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intbdd_2e4c.F... -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 intd_mpolel.F... +Compiling intdd_1eh1.F... +Compiling intdd_1eov.F... +Compiling intdd_2e2c.F... +Compiling intdd_2e4c.F... +Compiling intdd_2e3c.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -55970,11 +56011,6 @@ 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling intdd_1eh1.F... -Compiling intdd_1eov.F... -Compiling intdd_2e2c.F... -Compiling intdd_2e4c.F... -Compiling intdd_2e3c.F... Compiling intdd_init.F... Compiling intp_1eke.F... intdd_init.F:228:51: @@ -55995,7 +56031,6 @@ Compiling intp_mpolel.F... Compiling intp_txyz.F... Compiling intpd_1e1cpe.F... -Compiling intpd_1eke.F... intp_mpole.F:203:72: 203 | if (Li.eq.-1) i_gen = i_gen_save @@ -56016,12 +56051,8 @@ 83 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here +Compiling intpd_1eke.F... Compiling intpd_1eov.F... -Compiling intpd_2e2c.F... -Compiling intpd_1epe.F... -Compiling intpd_2e3c.F... -Compiling intpd_2e3ct.F... -Compiling intpd_mpolel.F... intp_mpolel.F:202:10: 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then @@ -56032,22 +56063,27 @@ 121 | integer l_int, ij_int, ij_int_x, num_int | ^~~~~~~ note: 'num_int' declared here +Compiling intpd_1epe.F... +Compiling intpd_2e2c.F... +Compiling intpd_2e3c.F... +Compiling intpd_2e3ct.F... +Compiling intpd_mpolel.F... Compiling intso_1e.F... Compiling intd_1eso.F... Compiling int_1epvpe.F... Compiling int_1epxvpe.F... Compiling int_vstat1e.F... -Compiling int_1eelec.F... Compiling intdd_1eecp1.F... +Compiling int_1eelec.F... Compiling int_giaoh01.F... Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... -Compiling int_giao_2e.F... Compiling int_giaotv10.F... +Compiling int_giao_2e.F... Compiling int_giaobq10.F... -Compiling int_dso.F... Compiling int_pso.F... +Compiling int_dso.F... Compiling int_ops.F... Compiling intd_1epot.F... Compiling intd_1epot_cosmo.F... @@ -56057,14 +56093,14 @@ Compiling cosmo_screen.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/api' Compiling int_hf1sp.F... -Compiling intb_init4c.F... Compiling int_l2e4c.F... +Compiling intb_2e4c.F... +Compiling int_2e4c.F... int_hf1sp.F:597:56: 597 | c:tex-10 & (x$|$z) & (y$|$x) & 10 $\rightarrow$ 8 \\ Warning: backslash and newline separated by space -Compiling intb_2e4c.F... -Compiling int_2e4c.F... +Compiling intb_init4c.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/api' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/api' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwints.lock @@ -56082,10 +56118,10 @@ Compiling defNxyz.F... Compiling getNxyz.F... Compiling matchNxyz.F... -Compiling hf1mke3.f... -Compiling hf1mkr.f... Compiling hf1.F... +Compiling hf1mke3.f... Compiling hf1set3.F... +Compiling hf1mkr.f... Compiling hf2.F... Compiling hf2mkr.F... Compiling hf2oi.f... @@ -56094,12 +56130,12 @@ 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 | ^ Warning: 'npp' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hfkei.f... hf1.F:31:23: 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd @@ -56126,9 +56162,9 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/int' Making all in auxil make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/auxil' -Compiling intb_chk_sum.F... Compiling do_chk_sum.F... Compiling xlmcoeff.F... +Compiling intb_chk_sum.F... Compiling xlm_norm.F... Compiling int_spcart2.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/auxil' @@ -56140,8 +56176,8 @@ 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... @@ -56280,14 +56316,14 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/ints_sp' Compiling genr70.F... Compiling init70.F... -Compiling qout70.F... Compiling sinfo.F... Compiling sp0000.F... +Compiling qout70.F... Compiling sp0001.F... Compiling sp0011.F... Compiling sp0101.F... -Compiling sp0111.F... Compiling tabgen.f... +Compiling sp0111.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/ints_sp' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/ints_sp' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwints.lock @@ -56302,20 +56338,20 @@ Compiling hf1d.F... Compiling hf2d.F... Compiling hfd2oi.f... -Compiling hfderi.F... Compiling hfdkei.F... Compiling hfdnai.f... +Compiling hfderi.F... Compiling hfefi.f... Compiling hf2d_2b.F... Compiling hf2d_2a.F... -Compiling hf2d_2a2b.F... -Compiling hf2d_3a.F... -Compiling hf2d_3a2b.F... hf1d.F:50:38: 50 | & O2I,KEI,NAI,canAB,dryrun,W0,maxW0, | 1 Warning: Rank mismatch in argument 'w0' at (1) (rank-1 and scalar) +Compiling hf2d_2a2b.F... +Compiling hf2d_3a.F... +Compiling hf2d_3a2b.F... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... Compiling hf2PRtoAB.f... @@ -56344,18 +56380,323 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/texas' Compiling abcd.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/texas' -Compiling texas_face.F... Compiling texas_hf.F... +Compiling texas_face.F... Compiling big_service.F... Compiling getmem.F... Compiling amshift.F... Compiling cshneg.f... -Compiling spec_block.F... -Compiling d_datlog.F... Compiling assemblx.F... +Compiling d_datlog.F... +Compiling spec_block.F... Compiling spec_calcint.F... -Compiling memoha.F... Compiling spec_destiny.F... +Compiling memoha.F... +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) +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 +amshift.F:82:72: + + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: + + 141 | * bl(indxx),lni*lnj,lnk*lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: + + 168 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: + + 180 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: + + 195 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: + + 219 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: + + 251 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: + + 299 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -56706,359 +57047,11 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument '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) -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 -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_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) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -texas_face.F: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) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1456:72: 1456 | * bl(indx), ijenx,klenx) @@ -57314,6 +57307,7 @@ 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +Compiling precalc2.F... assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -57359,6 +57353,11 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:84:72: + + 84 | * bl(nblock1),nbl1,nbl2,nbl4) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) spec_block.F:94:72: 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) @@ -57444,7 +57443,44 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -Compiling precalc2.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 prepint.F... precalc2.F:34:72: @@ -57526,8 +57562,8 @@ 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 lab_reorder.F... +Compiling rt123.F... Compiling shells.F... Compiling time.f... Compiling zeroint.F... @@ -57633,6 +57669,7 @@ Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) Compiling missing.f... Compiling texas_stubs.F... +Compiling uniq_pairs.F... texas_stubs.F:7:0: 7 | #define USE_TEXAS @@ -57640,8 +57677,6 @@ :10:0: 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 ) @@ -57662,24 +57697,13 @@ 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling derivat.F... +Compiling transfor.F... Compiling gencon.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) precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -57720,6 +57744,18 @@ 1606 | factab=abs( est_is*est_js ) | ^~~~~~ note: 'factab' was declared here +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... @@ -57753,6 +57789,36 @@ 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:579:72: + + 579 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:488:19: + + 488 | est_ip=1.d0 + | ^~~~~~ +note: 'est_ip' was declared here +precalc2.F:579:72: + + 579 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:517:19: + + 517 | est_jp=1.d0 + | ^~~~~~ +note: 'est_jp' was declared here +precalc2.F:584:72: + + 584 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:562:20: + + 562 | factab=abs( est_is*est_js ) + | ^~~~~~ +note: 'factab' was declared here spec_destiny.F:341:72: 341 | icfx(integ_n0)=iix(1) @@ -57793,36 +57859,6 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:488:19: - - 488 | est_ip=1.d0 - | ^~~~~~ -note: 'est_ip' was declared here -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:19: - - 517 | est_jp=1.d0 - | ^~~~~~ -note: 'est_jp' was declared here -precalc2.F:584:72: - - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:20: - - 562 | factab=abs( est_is*est_js ) - | ^~~~~~ -note: 'factab' was declared here spec_destiny.F:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -57953,8 +57989,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/texas' Making all in ecp make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/ecp' -Compiling int_ecp.F... Compiling ecp_sph_tens.f... +Compiling int_ecp.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/ecp' int_ecp.F:216:10: @@ -57977,16 +58013,16 @@ | ^~~~~~~~~~ note: 'n_zeta_c_e' was declared here Compiling ecp_3j_prod.f... -Compiling ecp_angint.f... Compiling ecp_angrad.f... +Compiling ecp_angint.f... Compiling ecp_bess_asy.F... Compiling ecp_bess_pow.f... Compiling ecp_bessel.f... Compiling ecp_c2slower.f... -Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... -Compiling ecp_cart_xpd.F... Compiling ecp_contract.f... +Compiling ecp_c2snorm.F... +Compiling ecp_cart_xpd.F... Compiling ecp_cstrans.F... ecp_cart_xpd.F:117:32: @@ -58018,8 +58054,8 @@ Compiling ecp_matpr.F... Compiling ecp_radint0.F... Compiling ecp_radint1.F... -Compiling ecp_radint2.F... Compiling ecp_s2ccoef.f... +Compiling ecp_radint2.F... Compiling ecp_s2cnorm.F... Compiling ecp_so_ang.F... Compiling ecp_t1_Q0asy.F... @@ -58042,6 +58078,9 @@ 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) @@ -58052,9 +58091,6 @@ 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... @@ -58076,32 +58112,29 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/ecp' Making all in hondo make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/hondo' -Compiling hnd_vstat.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/hondo' +Compiling hnd_vstat.F... Compiling hnd_whermt.F... -Compiling hnd_rt123.F... Compiling hnd_root4.F... +Compiling hnd_rt123.F... Compiling hnd_root5.F... -Compiling hnd_1emem.F... Compiling hnd_droot.F... +Compiling hnd_1emem.F... +Compiling hnd_init.F... Compiling hnd_set_acc.F... Compiling hnd_stvint.F... -Compiling hnd_init.F... Compiling hnd_sxyz.F... Compiling hnd_txyz.F... Compiling hnd_initd.F... Compiling hnd_d1emem.F... Compiling hnd_stvintd.F... Compiling hnd_dderij.F... -Compiling hnd_sd_ij.F... -Compiling hnd_tvd_ij.F... -Compiling hnd_ddtxyz.F... -Compiling hnd_hlf_ij.F... hnd_sxyz.F:18:51: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^~ Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_sd_ij.F... hnd_sxyz.F:18:55: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -58112,6 +58145,9 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^~ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] +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... @@ -58125,12 +58161,13 @@ Compiling hnd_giaoh11.F... Compiling hnd_giaol10.F... Compiling hnd_giaos10.F... -Compiling hnd_giaobq10.F... Compiling hnd_giaotv10.F... +Compiling hnd_giaobq10.F... Compiling hnd_giao_init.F... Compiling hnd_giao_1emem.F... Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... +Compiling hnd_giaspd.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -58227,7 +58264,6 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_giaspd.F... Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... @@ -58275,30 +58311,28 @@ 80 | if(.not.rtdb_put(rtdb,'relativistic:clight',mt_dbl,1,clight)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling rel_onel.F... Compiling rel_mpole.F... +Compiling rel_onel.F... +Compiling rel_pvp.F... +Compiling rel_pot.F... +Compiling rel_pot2.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_pvp.F... -Compiling rel_pot.F... rel_onel.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... +Compiling rel_SSLL.F... Compiling rel_LLSS.F... Compiling rel_SSSS.F... Compiling rel_init_con.F... -Compiling rel_SSLL.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 \\ @@ -58307,6 +58341,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_oneld_cosmo.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -58315,6 +58350,7 @@ 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... @@ -58334,10 +58370,11 @@ Making all in dk make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/dk' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/dk' -Compiling int_1edk_ga.F... Compiling dk_input.F... +Compiling int_1edk_ga.F... Compiling dkdiv_energy.F... Compiling int_pxvp_ga.F... +Compiling bas_create_uncont.F... Compiling int_1edkso_ga.F... dk_input.F:110:61: @@ -58347,7 +58384,6 @@ 110 | if (.not. rtdb_put(rtdb, 'doug_kroll:type', mt_int, 1, dk_type)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling bas_create_uncont.F... int_1edkso_ga.F:181:13: 181 | info = ga_cholesky('L',tempg_a,-1) @@ -58378,12 +58414,12 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/atomscf' Compiling orderd.F... Compiling atcond.F... +Compiling denat.F... Compiling hamild.F... Compiling outpud.F... Compiling teigd.F... -Compiling denat.F... -Compiling denmad.F... Compiling atomd.F... +Compiling denmad.F... Compiling jacod.F... Compiling pdfded.F... Compiling tracd.F... @@ -58398,12 +58434,7 @@ 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 shalfd.F... Compiling oeigd.F... -Compiling trafsd.F... -Compiling creded.F... -Compiling square.F... -Compiling tramad.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -58414,8 +58445,13 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^~ note: 'tt' was declared here -Compiling datoms.F... +Compiling shalfd.F... +Compiling trafsd.F... +Compiling creded.F... +Compiling square.F... +Compiling tramad.F... Compiling guess_mem.F... +Compiling datoms.F... Compiling starcd.F... Compiling writel.F... Compiling printbasis.F... @@ -58439,21 +58475,12 @@ Compiling rhf_fock_2e.F... Compiling scf_lindep.F... Compiling ga_atom_blk.F... -Compiling schwarz_init.F... -Compiling scf_input.F... Compiling scf.F... +Compiling scf_input.F... Compiling vectors_inp.F... +Compiling schwarz_init.F... Compiling int_1e_ga.F... Compiling schwarz_pr.F... -scf_lindep.F:69:51: - - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 -...... - 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ga_orth_mos.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -58470,7 +58497,6 @@ 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 schwarz_tidy.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -58487,6 +58513,15 @@ 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 + | 2 +...... + 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ga_orth_mos.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -58503,6 +58538,7 @@ 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 schwarz_tidy.F... Compiling int2e_balance.F... Compiling vectors.F... Compiling scf_sym_scr.F... @@ -58515,14 +58551,9 @@ Compiling movecs_rotate.F... Compiling movecs_molden.F... Compiling ao_fock_2e.F... -movecs_proj.F:181:32: - - 172 | call int_init(rtdb,2,basis_handles) - | 2 -...... - 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling movecs_lock.F... +Compiling fock_2e.F... +Compiling fock_2e_et.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -58539,9 +58570,15 @@ 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling movecs_lock.F... -Compiling fock_2e.F... -Compiling fock_2e_et.F... +movecs_proj.F:181:32: + + 172 | call int_init(rtdb,2,basis_handles) + | 2 +...... + 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling fock_2e_a.F... movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -58550,18 +58587,6 @@ 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) -int_1e_ga.F:727:72: - - 727 | ocache=ocache_save - | ^ -Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -int_1e_ga.F:646:15: - - 646 | logical ocache_save - | ^~~~~~~~~~~ -note: 'ocache_save' was declared here -Compiling fock_2e_a.F... -Compiling print_aoints.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -58610,27 +58635,36 @@ 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) -int_1e_ga.F:444:72: +Compiling print_aoints.F... +Compiling fock_2e_b.F... +Compiling fock_upd_blk.F... +int_1e_ga.F:727:72: - 444 | ocache=ocache_save + 727 | ocache=ocache_save | ^ Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -int_1e_ga.F:229:15: +int_1e_ga.F:646:15: - 229 | logical ocache_save + 646 | logical ocache_save | ^~~~~~~~~~~ note: 'ocache_save' was declared here -Compiling fock_2e_b.F... -Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... +int_1e_ga.F:444:72: + + 444 | ocache=ocache_save + | ^ +Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] Compiling rohf.F... +int_1e_ga.F:229:15: + + 229 | logical ocache_save + | ^~~~~~~~~~~ +note: 'ocache_save' was declared here Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... Compiling rohf_canon.F... -Compiling rohf_k2cf.F... -Compiling rohf_precon.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -58639,6 +58673,7 @@ 113 | if (.not. rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling rohf_k2cf.F... scf_vec_guess.F:134:25: 124 | & 32, 32, g_tmp)) call errquit('scf_v_g: tmp MOs', 0, @@ -58727,63 +58762,8 @@ 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) -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) Compiling rohf_shift.F... -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_precon.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -58793,8 +58773,6 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling rohf_step.F... -Compiling rohf_rotate.F... -Compiling scf_get_info.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -58843,6 +58821,66 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:1308:40: + + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 +...... + 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:1162:41: + + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 +...... + 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:195:43: + + 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors.F:77:41: + + 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +vectors.F:851:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:868:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: + + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 +...... + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling rohf_rotate.F... +Compiling scf_get_info.F... +Compiling rohf_hscale.F... +Compiling fock_2e_file.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -58851,15 +58889,30 @@ 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... +Compiling rohf_fock.F... Compiling rohf_h1e.F... Compiling rohf_h2e.F... Compiling rohf_hessv2.F... +Compiling rohf_dens.F... +scf_movecs.F:94:40: + + 16 | $ g_movecs)) + | 2 +...... + 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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_fock.F:256:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -58892,24 +58945,11 @@ 270 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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) -scf_get_info.F:363:58: - - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 -...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling rohf_dens.F... Compiling movecs_phase.F... +Compiling riscf_fock.F... +Compiling riscf_init.F... +Compiling riscf_list.F... +Compiling riscf_tidy.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -59022,21 +59062,11 @@ 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_fock.F... -Compiling riscf_init.F... -Compiling riscf_list.F... -Compiling riscf_tidy.F... -riscf_list.F:101:40: - - 101 | logical function riscf_del_3c_ints (handle) - | ^ -Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] Compiling riscf_trans.F... Compiling do_riscf.F... Compiling riscf_dovecs.F... Compiling rohf_scat.F... Compiling uhf.F... -Compiling uhf_hessv.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -59045,7 +59075,13 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling uhf_hessv.F... Compiling fock_2e_rep.F... +riscf_list.F:101:40: + + 101 | logical function riscf_del_3c_ints (handle) + | ^ +Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] Compiling uhf_hessv2.F... Compiling print_integ_list.F... rohf_scat.F:124:35: @@ -59090,8 +59126,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling print_1eints.F... Compiling riscf_square.F... -Compiling riscf_io.F... -Compiling movecs_pr_anal.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -59100,22 +59134,14 @@ 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling riscf_io.F... +Compiling movecs_pr_anal.F... Compiling rohf_lagr.F... -vectors.F:997:72: - - 997 | end - | ^ -Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] -vectors.F:873:39: - - 873 | logical function movecs_converged(rtdb, basis, scftype, filename) - | ^ -note: '__result_movecs_converged' was declared here Compiling rohf_diis.F... Compiling rhf_fock.F... Compiling multipole.F... -Compiling movecs_frag.F... Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... Compiling localize.F... rohf_diis.F:164:23: @@ -59125,7 +59151,6 @@ 412 | $ g_tmp2, 0.d0, g_tmp1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling int_dip_ga.F... rohf_diis.F:167:54: 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, @@ -59139,17 +59164,21 @@ 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) +vectors.F:997:72: + + 997 | end + | ^ +Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] +vectors.F:873:39: + + 873 | logical function movecs_converged(rtdb, basis, scftype, filename) + | ^ +note: '__result_movecs_converged' was declared here +Compiling int_dip_ga.F... Compiling fock_xc.F... Compiling fock_xc_dm3d.F... Compiling fock_j_fit.F... -fock_xc_dm3d.F:121:54: - - 106 | & calc_type)) then - | 2 -...... - 121 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling rohf_jkfac.F... fock_xc.F:119:54: 104 | & calc_type)) then @@ -59200,7 +59229,22 @@ 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... +fock_j_fit.F:17:45: + + 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) + | 1 +Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) +fock_xc_dm3d.F:121:54: + + 106 | & calc_type)) then + | 2 +...... + 121 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... uhf.F:2011:31: 429 | call movecs_fix_phase(g_movecs) @@ -59281,7 +59325,7 @@ 1231 | call ga_print(cuhf_g_fbeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling uhf_jkfac.F... +Compiling ga_get2eri.F... uhf.F:1592:32: 397 | call ga_print(g_movecs) @@ -59290,68 +59334,9 @@ 1592 | if (odebug) call ga_print(g_grad) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_hessv3.F... -Compiling fock_2e_cam.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 ga_get2eri.F... Compiling scf_frozemb.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) +Compiling print_integrals.F... +Compiling rohf_hessv2_ext.F... localize.F:58:24: 58 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -59450,8 +59435,6 @@ 75 | integer g_dens_3d,g_dens_save(2) | ^~~~~~~~~~~~~~ note: 'g_dens_save[0]' was declared here -Compiling print_integrals.F... -Compiling rohf_hessv2_ext.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -59500,9 +59483,63 @@ 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_hessv3.F:862:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:863:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:882:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 882 | & g_tmp2,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:883:56: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:888:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 888 | & g_tmp3,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:890:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 890 | & g_dpv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:69:17: + + 69 | $ pflg, g_movecs, oskel, noskew, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) Compiling rohf_hessv3_ext.F... Compiling uhf_hessv2_ext.F... Compiling uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... rohf_hessv2_ext.F:102:72: 102 | chunk(1) = dims(1) @@ -59513,21 +59550,10 @@ 53 | integer dims(3),chunk(3), | ^~~~~~~ note: 'dims' declared here -Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/ddscf' Making all in fast make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/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) scf_dump_evp_input.F:74:72: 74 | & action="write",status="replace") @@ -59538,6 +59564,16 @@ 18 | integer :: funit | ^~~~~ note: 'funit' declared here +rohf_hessv3_ext.F:88:11: + + 88 | & g_movecs, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +rohf_hessv3_ext.F:429:11: + + 429 | & g_movecs, ! in : MO coefficients + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) uhf_hessv2_ext.F:3800:72: 3800 | chunk(1) = dims(1) @@ -59548,18 +59584,38 @@ 3759 | & dims(3),chunk(3) | ^~~~~~~ note: 'dims' declared here +uhf_hessv2_ext.F:2458:72: + + 2458 | chunk(1) = dims(1) + | ^ +Warning: 'dims' is used uninitialized [-Wuninitialized] +uhf_hessv2_ext.F:2418:15: + + 2418 | & dims(3),chunk(3) + | ^~~~~~~ +note: 'dims' declared here Compiling fock_2e_task.F... -Compiling fock_2e_lab.F... Compiling fock_2e_slab.F... -Compiling fock_2e_c.F... +Compiling fock_2e_lab.F... Compiling fock_labscal.F... -Compiling fock_densc.F... Compiling fock_scale.F... +Compiling fock_2e_c.F... +Compiling fock_densc.F... Compiling schwarz_atom.F... Compiling comp4_ext.F... Compiling schwarz_sh.F... -Compiling ao_replicated.F... +uhf_hessv2_ext.F:343:72: + + 343 | chunk(1) = dims(1) + | ^ +Warning: 'dims' is used uninitialized [-Wuninitialized] +uhf_hessv2_ext.F:303:15: + + 303 | & dims(3),chunk(3) + | ^~~~~~~ +note: 'dims' declared here Compiling 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, @@ -59580,27 +59636,7 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) -uhf_hessv2_ext.F:2458:72: - - 2458 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:2418:15: - - 2418 | & dims(3),chunk(3) - | ^~~~~~~ -note: 'dims' declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/ddscf/fast' -uhf_hessv2_ext.F:343:72: - - 343 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:303:15: - - 303 | & dims(3),chunk(3) - | ^~~~~~~ -note: 'dims' declared here ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -59621,17 +59657,19 @@ 916 | integer ilo, ihi, inprim, ingen, itype | ^~~ note: 'ihi' declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/ddscf' Compiling xlm_poles.F... -Compiling fastj.F... Compiling cheby.F... +Compiling fastj.F... Compiling anlfit.F... Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... Compiling vsint.F... -Compiling fastj_direct.F... Compiling pot_shell.F... +Compiling fastj_direct.F... Compiling fastj_range.f... +Compiling newfmm.F... solver.F:1030:15: 1029 | do j = 0,lmax @@ -59639,7 +59677,6 @@ 1030 | yp(j,i) = yy | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -Compiling newfmm.F... solver.F:1031:15: 1029 | do j = 0,lmax @@ -59663,6 +59700,7 @@ 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) +Compiling potential.F... vsint.F:999:72: 999 | n4=n5 @@ -59673,7 +59711,6 @@ 999 | n4=n5 | ^ note: 'n5' was declared here -Compiling potential.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -59706,17 +59743,6 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -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) anlfit.F:615:72: 615 | D(1)=PTWO @@ -59727,6 +59753,7 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^~~~ note: 'ptwo' was declared here +Compiling sint.F... anlfit.F:615:72: 615 | D(1)=PTWO @@ -59737,7 +59764,16 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^~~~ note: 'ptwo' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/ddscf' +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 @@ -59878,8 +59914,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/gradients' Compiling gradients.F... Compiling grad_force.F... -Compiling scf_gradient.F... Compiling grad1.F... +Compiling scf_gradient.F... Compiling grad_dens.F... Compiling grad_inp.F... Compiling ga_reorder.F... @@ -59900,8 +59936,8 @@ 240 | have_symrot=rtdb_get(rtdb, 'geom:symrot', MT_DBL, 9, rot) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling grad2.F... Compiling grad_getdens.F... +Compiling grad2.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/gradients' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/gradients' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libgradients.lock @@ -59916,22 +59952,22 @@ Compiling atwtest.F... Compiling direct_mp2.F... Compiling mointdriver.F... -Compiling moints_dbg.F... Compiling moints_1e.F... -Compiling moints_mem.F... +Compiling moints_dbg.F... Compiling moints_gsh1.F... +Compiling moints_mem.F... Compiling moints_mp2.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/moints' -Compiling moints_full.F... Compiling moints_stats.F... -mointdriver.F:96:28: +Compiling moints_full.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/moints' +direct_mp2.F:118:58: - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 + 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 ...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). + 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_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -59964,14 +60000,6 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -direct_mp2.F:118:58: - - 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) @@ -59980,6 +60008,14 @@ 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_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -60009,44 +60045,12 @@ 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) -Compiling moints_aodisk.F... Compiling moints_cutil.c... +Compiling moints_aodisk.F... Compiling moints_2x.F... -Compiling moints_semi.F... Compiling moints_6x.F... Compiling moints_aux2.F... -moints_semi.F:1255:33: - - 1184 | if (eaf_read(munit, faddr, t, rlen).ne.0) - | 2 -...... - 1255 | if (eaf_read(munit, ioptr, v, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -moints_semi.F:307:34: - - 307 | if (eaf_write(kunit, 0.d0, vtmp, - | 1 -...... - 959 | ierr=eaf_write(munit, faddr, dbl_mb(k_local+ooffset), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -moints_semi.F:321:60: - - 163 | if (rtdb_get(rtdb, 'mp2:mxrlen', mt_int, 1, mxrlen_in)) - | 2 -...... - 321 | if (.not. rtdb_get(rtdb, 'mp2:copyback', mt_log, 1, mp2cpybck)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -moints_semi.F:1116:42: - - 849 | call ga_put( g_buf, ijolo, ijohi, 1, nvir, h2, nij ) - | 2 -...... - 1116 | call ga_put(g_epair,1,1,oj,oj,xx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling moints_semi.F... moints_aodisk.F:1719:22: 1719 | if (.not.(sprs_verify(llen,klen,itmp(1), @@ -60133,6 +60137,38 @@ 1660 | if (.not.(ao_ijverify( ilen, jlen, klen, llen, | 1 Warning: Type mismatch in argument 'ijmap' at (1); passed INTEGER(8) to INTEGER(2) +moints_semi.F:1255:33: + + 1184 | if (eaf_read(munit, faddr, t, rlen).ne.0) + | 2 +...... + 1255 | if (eaf_read(munit, ioptr, v, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +moints_semi.F:307:34: + + 307 | if (eaf_write(kunit, 0.d0, vtmp, + | 1 +...... + 959 | ierr=eaf_write(munit, faddr, dbl_mb(k_local+ooffset), + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +moints_semi.F:321:60: + + 163 | if (rtdb_get(rtdb, 'mp2:mxrlen', mt_int, 1, mxrlen_in)) + | 2 +...... + 321 | if (.not. rtdb_get(rtdb, 'mp2:copyback', mt_log, 1, mp2cpybck)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +moints_semi.F:1116:42: + + 849 | call ga_put( g_buf, ijolo, ijohi, 1, nvir, h2, nij ) + | 2 +...... + 1116 | call ga_put(g_epair,1,1,oj,oj,xx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/moints' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/moints' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libmoints.lock @@ -60163,8 +60199,8 @@ Compiling dft_inpana.F... Compiling dft_rdinput.F... Compiling dft_input.F... -Compiling tol_inp.F... Compiling grid_inp.F... +Compiling tol_inp.F... Compiling xc_inp.F... Compiling conv_inp.F... Compiling cdft_inp.F... @@ -60177,30 +60213,6 @@ 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cdft_inp.F:71:54: - - 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cdft_inp.F:89:53: - - 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) - | 2 -...... - 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -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)). conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) @@ -60225,6 +60237,30 @@ 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cdft_inp.F:71:54: + + 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) + | 2 +...... + 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +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:89:53: + + 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) + | 2 +...... + 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -60281,22 +60317,6 @@ 928 | if (.not.rtdb_put(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -occup_input.F:196:52: - - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 - 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) - 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -occup_input.F:199:23: - - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 -...... - 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_rdinput.F:99:52: 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -60313,13 +60333,21 @@ 209 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -xc_inp.F:4106:55: +occup_input.F:196:52: - 3902 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) - | 2 + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 + 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) + 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +occup_input.F:199:23: + + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 ...... - 4106 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) - | 1 + 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_inpana.F:1093:28: @@ -60337,6 +60365,14 @@ 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +xc_inp.F:4106:55: + + 3902 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) + | 2 +...... + 4106 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/input_dft' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.a dft_inpana.o dft_rdinput.o dft_input.o tol_inp.o grid_inp.o xc_inp.o conv_inp.o cdft_inp.o occup_input.o @@ -60359,6 +60395,7 @@ Compiling dft_canorg.F... Compiling dft_diagn.F... Compiling dft_dump_info.F... +Compiling dft_fant.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -60407,12 +60444,35 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_fant.F... +Compiling dft_fock_efield.F... +Compiling dft_printinfo.F... +Compiling dft_frac_mo.F... +dft_scfutil.F:109:72: + + 109 | & 1, 1, nbf_ao, 1, 1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) dft_fockbld.F:207:72: 207 | & time2_ke-time1_ke | ^ Warning: 'time1_ke' may be used uninitialized [-Wmaybe-uninitialized] +dft_scfutil.F:153:58: + + 151 | & frac_occ )) frac_occ=.false. + | 2 + 152 | c + 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dft_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_fockbld.F:81:24: 81 | double precision time1_ke,time2_ke @@ -60448,16 +60508,6 @@ 82 | double precision time1_pot,time2_pot | ^~~~~~~~~ note: 'time2_pot' was declared here -Compiling dft_printinfo.F... -Compiling dft_fock_efield.F... -dft_main0d.F:118:59: - - 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) - | 2 -...... - 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). dft_main0d.F:193:51: 131 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then @@ -60466,29 +60516,6 @@ 193 | if(.not.rtdb_get(rtdb,'zora:cutoff',mt_dbl,1,zoracutoff)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_frac_mo.F... -dft_scfutil.F:109:72: - - 109 | & 1, 1, nbf_ao, 1, 1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -dft_scfutil.F:153:58: - - 151 | & frac_occ )) frac_occ=.false. - | 2 - 152 | c - 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dft_nwmolden.F... -dft_canorg.F:221:53: - - 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. - | 2 -...... - 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_scf.F:278:43: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -60593,7 +60620,15 @@ 2449 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dft_spinflip.F... +dft_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_nwmolden.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) @@ -60602,7 +60637,16 @@ 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_spinflip.F... Compiling dft_quickguess.F... +dft_nwmolden.F:98:30: + + 57 | call ga_brdcst(2020, io_res, inntsize, 0) + | 2 +...... + 98 | call ga_brdcst(1984, eval, ispin, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/scf_dft' dft_diagn.F:170:72: @@ -60614,14 +60658,6 @@ 53 | double precision time1,time2 | ^~~~~ note: 'time1' was declared here -dft_nwmolden.F:98:30: - - 57 | call ga_brdcst(2020, io_res, inntsize, 0) - | 2 -...... - 98 | call ga_brdcst(1984, eval, ispin, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_canorg.F:468:72: 468 | dft_nonzvecs=max(noc,dft_nonzvecs) @@ -60663,15 +60699,15 @@ | ^~~~~ note: 'time2' was declared here Compiling dft_dencvg.F... -Compiling dft_invdiag.F... Compiling dft_densm.F... +Compiling dft_invdiag.F... Compiling dft_mxovl.F... -Compiling dft_s2_value.F... Compiling dft_mxspin_ovlp.F... +Compiling dft_s2_value.F... Compiling dft_scfcvg.F... +Compiling diis_bld12.F... Compiling diis_bsolve.F... Compiling diis_core.F... -Compiling diis_bld12.F... Compiling diis_driver.F... Compiling diis_hamwgt.F... Compiling dft_fdist_init.F... @@ -60717,6 +60753,11 @@ Compiling dft_cg_solve.F... Compiling dft_get_conv_info.F... Compiling dft_roks_energy.F... +Compiling dft_roks_fock.F... +Compiling dft_roks_hessv.F... +Compiling dft_roks_hessv_2e.F... +Compiling dft_roks_hessv_xx.F... +Compiling dft_roks_nr_solve.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -60725,28 +60766,6 @@ 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_roks_fock.F... -Compiling dft_roks_hessv_2e.F... -Compiling dft_roks_hessv_xx.F... -Compiling dft_roks_hessv.F... -Compiling dft_roks_nr_solve.F... -Compiling dft_roks_search_precond.F... -dft_cg_solve.F:120:11: - - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 -...... - 120 | & ssmear))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_roks_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)). dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -60755,51 +60774,19 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling dft_roks_search_precond.F... 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... -dft_roks_hessv_2e.F:265:72: - - 265 | & time2_2e-time1_2e - | ^ -Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:24: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_2e' was declared here -dft_roks_hessv_2e.F:265:72: - - 265 | & time2_2e-time1_2e - | ^ -Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:34: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_2e' was declared here -dft_roks_hessv_2e.F:371:72: - - 371 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:44: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time1_xc' was declared here -dft_roks_hessv_2e.F:371:72: - - 371 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:54: +dft_roks_hessv_2e.F:298:57: - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^~~~~~~~ -note: 'time2_xc' was declared here + 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)). dft_roks_fock.F:385:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -60840,40 +60827,16 @@ 451 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_cg_info.F:54:11: +dft_cg_solve.F:120:11: - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 2 ...... - 54 | $ nr_gswitch)) then + 120 | & ssmear))then | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_cg_info.F:60:56: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_cg_info.F:72:55: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_uks_step_energy.F... -Compiling dft_uks_search_precond.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)). +Compiling dft_uks_nr_solve.F... +Compiling dft_uks_search_precond.F... dft_roks_nr_solve.F:292:72: 292 | & time2_rot-time1_rot @@ -60894,84 +60857,157 @@ 58 | double precision time1_rot, time2_rot | ^~~~~~~~~ note: 'time2_rot' was declared here -dft_uks_hessv_2e.F:204:72: +dft_uks_energy.F:331:49: - 204 | & time2_2e-time1_2e + 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:436:72: + + 436 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:24: +dft_roks_fock.F:110:24: - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time1_2e' was declared here -dft_uks_hessv_2e.F:204:72: +dft_roks_fock.F:436:72: - 204 | & time2_2e-time1_2e + 436 | & time2_2e-time1_2e | ^ Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:34: +dft_roks_fock.F:110:34: - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_2e' was declared here -dft_uks_hessv_2e.F:265:72: +dft_roks_fock.F:473:72: - 265 | & time2_xc-time1_xc + 473 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:44: +dft_roks_fock.F:110:44: - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time1_xc' was declared here -dft_uks_hessv_2e.F:265:72: +dft_roks_fock.F:473:72: - 265 | & time2_xc-time1_xc + 473 | & time2_xc-time1_xc | ^ Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:54: +dft_roks_fock.F:110:54: - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here -dft_roks_fock.F:436:72: +dft_cg_info.F:54:11: - 436 | & time2_2e-time1_2e + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 54 | $ nr_gswitch)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_cg_info.F:60:56: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_cg_info.F:72:55: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_roks_hessv_2e.F:265:72: + + 265 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:24: +dft_roks_hessv_2e.F:38:24: - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time1_2e' was declared here -dft_roks_fock.F:436:72: +dft_roks_hessv_2e.F:265:72: - 436 | & time2_2e-time1_2e + 265 | & time2_2e-time1_2e | ^ Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:34: +dft_roks_hessv_2e.F:38:34: - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_2e' was declared here -dft_roks_fock.F:473:72: +dft_roks_hessv_2e.F:371:72: - 473 | & time2_xc-time1_xc + 371 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:44: +dft_roks_hessv_2e.F:38:44: - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time1_xc' was declared here -dft_roks_fock.F:473:72: +dft_roks_hessv_2e.F:371:72: - 473 | & time2_xc-time1_xc + 371 | & time2_xc-time1_xc | ^ Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:54: +dft_roks_hessv_2e.F:38:54: - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time2_xc' was declared here +Compiling dft_uks_step_energy.F... +dft_uks_energy.F:251:72: + + 251 | & time2_2e-time1_2e + | ^ +Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:24: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time1_2e' was declared here +dft_uks_energy.F:251:72: + + 251 | & time2_2e-time1_2e + | ^ +Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:34: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time2_2e' was declared here +dft_uks_energy.F:272:72: + + 272 | & time2_xc-time1_xc + | ^ +Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:44: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time1_xc' was declared here +dft_uks_energy.F:272:72: + + 272 | & time2_xc-time1_xc + | ^ +Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:54: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here dft_uks_nr_solve.F:199:72: @@ -60994,44 +61030,44 @@ 46 | double precision time1_rot, time2_rot | ^~~~~~~~~ note: 'time2_rot' was declared here -dft_uks_energy.F:251:72: +dft_uks_hessv_2e.F:204:72: - 251 | & time2_2e-time1_2e + 204 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:24: +dft_uks_hessv_2e.F:41:24: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time1_2e' was declared here -dft_uks_energy.F:251:72: +dft_uks_hessv_2e.F:204:72: - 251 | & time2_2e-time1_2e + 204 | & time2_2e-time1_2e | ^ Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:34: +dft_uks_hessv_2e.F:41:34: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_2e' was declared here -dft_uks_energy.F:272:72: +dft_uks_hessv_2e.F:265:72: - 272 | & time2_xc-time1_xc + 265 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:44: +dft_uks_hessv_2e.F:41:44: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time1_xc' was declared here -dft_uks_energy.F:272:72: +dft_uks_hessv_2e.F:265:72: - 272 | & time2_xc-time1_xc + 265 | & time2_xc-time1_xc | ^ Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:54: +dft_uks_hessv_2e.F:41:54: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/scf_dft_cg' @@ -61050,11 +61086,12 @@ Compiling dft_gradients_so.F... Compiling vectors_so.F... Compiling grad_dens_so.F... -Compiling grad1_so.F... Compiling diis_driver_so.F... -Compiling diis_bsolve_so.F... +Compiling grad1_so.F... Compiling diis_bld12_so.F... +Compiling diis_bsolve_so.F... Compiling diis_core_so.F... +Compiling diis_hamwgt_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -61063,6 +61100,14 @@ 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) +grad_force_so.F:269:63: + + 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 268 | $ ocdfit = .false. + 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_gradients_so.F:526:33: 524 | call intd_init(rtdb,2,nmo) @@ -61071,8 +61116,10 @@ 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling diis_hamwgt_so.F... +Compiling movecs_anal_so.F... Compiling diis_refvec_so.F... +Compiling getv_coul.F... +Compiling getv_exch0.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -61081,8 +61128,6 @@ 29 | call ga_get(g_err(1),1,i-1,i,i,colre,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling movecs_anal_so.F... -Compiling getv_coul.F... diis_refvec_so.F:30:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -61187,18 +61232,13 @@ 2341 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_exch0.F... Compiling getv_exchX.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... +Compiling getv_dftxc.F... +Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... +Compiling scf_sym_adap_so.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -61215,14 +61255,7 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling getv_dftxc.F... -Compiling sym_mo_adapt_so.F... -Compiling sym_char_tab_so.F... -Compiling scf_sym_adap_so.F... Compiling sym_mo_ap_op_so.F... -Compiling sym_op_clsfy_so.F... -Compiling ga_orth_mos_so.F... -Compiling ga_orthog_so.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -61230,25 +61263,10 @@ 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 sym_op_clsfy_so.F... +Compiling ga_orth_mos_so.F... +Compiling ga_orthog_so.F... Compiling sym_op_cname_so.F... -vectors_so.F:164:43: - - 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) - | 1 -...... - 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vectors_so.F:264:48: - - 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) - | 1 -...... - 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grad_dens_so2.F... -Compiling dft_scf_utils_so.F... sym_mo_adapt_so.F:343:18: 343 | if(i1 .eq. pair)i1 = i2 @@ -61269,6 +61287,8 @@ 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair | ^~ note: 'i2' was declared here +Compiling grad_dens_so2.F... +Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... Compiling xc_exso.F... Compiling getv_coul_cd.F... @@ -61280,6 +61300,32 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors_so.F:164:43: + + 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) + | 1 +...... + 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors_so.F:264:48: + + 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) + | 1 +...... + 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_scf_so.F:1760:72: + + 1760 | ihigh = nfilled + nmo_fon + nmo_fon2 + | ^ +Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] +dft_scf_so.F:60:15: + + 60 | integer nfilled, ilow, ihigh + | ^~~~~~~ +note: 'nfilled' was declared here vectors_so.F:676:72: 676 | end @@ -61300,16 +61346,6 @@ 859 | logical function spinor_guess(filename) | ^ note: '__result_spinor_guess' was declared here -dft_scf_so.F:1760:72: - - 1760 | ihigh = nfilled + nmo_fon + nmo_fon2 - | ^ -Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] -dft_scf_so.F:60:15: - - 60 | integer nfilled, ilow, ihigh - | ^~~~~~~ -note: 'nfilled' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/so_dft' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.3.1/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 @@ -61325,10 +61361,10 @@ Compiling dft_fitcd.F... Compiling dft_fitvc.F... Compiling dft_genspm.F... -Compiling dft_get2eri.F... -Compiling dft_getspm.F... Compiling dft_getvc.F... Compiling dft_n3c.F... +Compiling dft_get2eri.F... +Compiling dft_getspm.F... dft_fitcd.F:93:33: 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) @@ -61364,11 +61400,11 @@ Compiling xc_getvxc.F... Compiling xc_exact_pot.F... Compiling xc_sicutil.F... -Compiling chk_dens.F... Compiling xc_util.F... +Compiling chk_dens.F... +Compiling xc_chkdispauto.F... Compiling xc_vdw_init.F... Compiling 2ndDerivB97.c... -Compiling xc_chkdispauto.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/xc' 2ndDerivB97.c: In function 'dft_xckernel_cb97_': 2ndDerivB97.c:499:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] @@ -61405,19 +61441,19 @@ 2ndDerivB97.c:501:10: note: 'Gec_b0_rb' was declared here 501 | double Gec_b0_rb,Gec_b0_rbrb; | ^~~~~~~~~ -Compiling xc_eval_basis.F... Compiling a_dist.F... -Compiling eumac.F... +Compiling xc_eval_basis.F... Compiling qdist.F... +Compiling eumac.F... Compiling scat_mat.F... Compiling setACmat.F... Compiling xc_becke88.F... Compiling xc_dirac.F... Compiling xc_bnl.F... -Compiling xc_fitv.F... Compiling xc_dirac_screened.F... -Compiling xc_lebedev.F... +Compiling xc_fitv.F... Compiling xc_hfexch.F... +Compiling xc_lebedev.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -61440,6 +61476,7 @@ Compiling xc_vwn_4.F... Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... +Compiling xc_fd.F... xc_eval_fnl.F:2063:29: 2063 | & 0d0, .false., 0d0, @@ -61450,18 +61487,15 @@ 2063 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_fd.F... Compiling xc_pbe96.F... Compiling xc_hcth.F... Compiling xc_xpbe96.F... Compiling xc_xpw91.F... Compiling xc_tarad.F... Compiling xc_murakn.F... -Compiling xc_mitani_dmr.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 @@ -61502,6 +61536,8 @@ 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... @@ -61509,10 +61545,6 @@ Compiling xc_ctpss03.F... Compiling xc_oep.F... Compiling xc_sic_pert.F... -Compiling xc_sic.F... -Compiling localize_sic.F... -Compiling xc_optx.F... -Compiling xc_optc.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -61553,23 +61585,23 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^~~~~ note: 'nlfac' was declared here +Compiling xc_sic.F... +Compiling localize_sic.F... +Compiling xc_optx.F... +Compiling xc_optc.F... Compiling xc_atomblock.F... Compiling xc_replicated.F... Compiling xc_ft97.F... Compiling xc_lb94.F... Compiling xc_cs00.F... Compiling xc_op.F... -Compiling xc_bc95.F... Compiling xc_kop.F... -Compiling xc_xm05.F... +Compiling xc_bc95.F... Compiling xc_cm05.F... +Compiling xc_xm05.F... Compiling xc_xpw6.F... Compiling xc_xvs98.F... -xc_xm05.F:258:72: - - 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) - | ^ -Warning: 'at1' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_cvs98.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -61610,6 +61642,11 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^~~~ note: 'sss4' was declared here +xc_xm05.F:258:72: + + 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) + | ^ +Warning: 'at1' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:53:24: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 @@ -61715,8 +61752,6 @@ 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:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -61757,11 +61792,7 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^~~~~ note: 'sopp4' was declared here -Compiling xc_cm06.F... -Compiling xc_spbe96.F... -Compiling xc_kt1.F... -Compiling xc_ssbD_1.F... -Compiling xc_s12x.F... +Compiling xc_xm06.F... xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -61847,6 +61878,11 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^~~~~~~~~~~~ note: 'd2fatnumdtda' was declared here +Compiling xc_cm06.F... +Compiling xc_spbe96.F... +Compiling xc_kt1.F... +Compiling xc_ssbD_1.F... +Compiling xc_s12x.F... Compiling xc_cams12x.F... Compiling xc_camb88.F... Compiling xc_att_xc.F... @@ -61857,7 +61893,6 @@ Compiling xc_xsogga.F... Compiling xc_xmvs15.F... Compiling xc_xm11.F... -Compiling xc_xmn12.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -61943,10 +61978,9 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^~~~ note: 'cxb5' was declared here +Compiling xc_xmn12.F... Compiling xc_xmn15.F... Compiling xc_csogga.F... -Compiling xc_cm11.F... -Compiling steric_energy.F... xc_csogga.F:65:24: 65 | double precision CcA(0:5),CcB(0:5) @@ -61965,6 +61999,8 @@ xc_csogga.F:65:33: Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:33: Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:33: Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_cm11.F... +Compiling steric_energy.F... Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... @@ -61982,8 +62018,6 @@ 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_cscan.F... -Compiling xc_xscanl.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -62099,8 +62133,9 @@ 211 | CC33 = -2.41834D+00 | ^~~~ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_xscanl.F... +Compiling xc_cscan.F... Compiling xc_cscanl.F... -Compiling ts_pc.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -62256,6 +62291,7 @@ 159 | double precision dadp,dadg,dadt,dadr | ^~~~ note: 'dadt' was declared here +Compiling ts_pc.F... Compiling xc_xncap.F... xc_cscan.F:341:72: @@ -62350,7 +62386,6 @@ 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: 479 | if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) @@ -62359,6 +62394,7 @@ 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling xc_vdw_util.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/xc' xc_vdw_init.F:206:7: @@ -62389,19 +62425,19 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_gather.F... -Compiling dft_mpole.F... -Compiling dft_header.F... Compiling dft_scatter.F... -Compiling dft_pstrace.F... +Compiling dft_header.F... Compiling dft_tstamp.F... +Compiling dft_mpole.F... +Compiling dft_pstrace.F... Compiling get_col.F... Compiling movecs_log.F... -Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... +Compiling nbf_to_mbf.F... Compiling dft_frozemb_fde.F... Compiling int_1e_fde.F... -Compiling sca_lab_mat.F... Compiling dft_utilmap.F... +Compiling sca_lab_mat.F... Compiling dft_genutils.F... Compiling dft_cholinv.F... dft_genutils.F:125:28: @@ -62473,8 +62509,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/grid' Compiling grid_sic.F... Compiling grid_checks.F... -Compiling grid_balance.F... Compiling grid_rtrunc.F... +Compiling grid_balance.F... Compiling grid_atom_type_info.F... Compiling grid_setquad.F... Compiling grid_setrad.F... @@ -62491,11 +62527,23 @@ 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)). -grid_list.F:143:25: +Compiling grid_memory.F... +grid_invariant.F:235:19: - 143 | if (r.lt.r1) then - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +...... + 235 | call ycopy(9,qrot,1,qin,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_invariant.F:107:22: + + 107 | call ycopy(9,qrot,1,c,1) + | 1 +...... + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -62504,6 +62552,11 @@ 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_list.F:143:25: + + 143 | if (r.lt.r1) then + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] grid_list.F:32:27: 32 | double precision r, r1, r2, r3, @@ -62547,28 +62600,8 @@ 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_memory.F... -grid_invariant.F:235:19: - - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -...... - 235 | call ycopy(9,qrot,1,qin,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_invariant.F:107:22: - - 107 | call ycopy(9,qrot,1,c,1) - | 1 -...... - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling grid_update_rtdb.F... Compiling grid_tasks.F... -Compiling grid_gen_pts.F... -Compiling grid_setspac.F... -Compiling grid_neighb.F... grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -62577,6 +62610,7 @@ 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) +Compiling grid_gen_pts.F... grid_update_rtdb.F:36:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -62609,14 +62643,16 @@ 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_setspac.F... +Compiling grid_neighb.F... Compiling grid_cleanup.F... Compiling grid_gaussq.F... +Compiling grid_finpts.F... grid_checks.F:66:72: 66 | iangquad=iag_old | ^ Warning: 'iag_old' may be used uninitialized [-Wmaybe-uninitialized] -Compiling grid_finpts.F... grid_checks.F:31:36: 31 | , k_iscr,l_iscr,k_rq,l_rq,iag_old @@ -62625,6 +62661,8 @@ Compiling grid_init.F... Compiling grid_loop.F... Compiling grid_xcfit.F... +Compiling dftg_loop.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/grid' grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -62633,8 +62671,6 @@ 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 dftg_loop.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/grid' Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... @@ -62647,6 +62683,7 @@ Compiling grid_utils.F... Compiling grid_sympts.F... Compiling grid_qpts.F... +Compiling grid_quadv0.F... grid_sympts.F:146:17: 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) @@ -62655,22 +62692,18 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling grid_quadv0.F... -Compiling grid_quadv0a.F... -Compiling grid_quadv0b.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 | ^ Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] -Compiling grid_quadvc.F... +Compiling grid_quadv0a.F... grid_sswold.F:36:24: 36 | double precision ass,distnc,distnn,wsum | ^~~ note: 'ass' was declared here -Compiling grid_file.F... -Compiling grid_eaf.F... +Compiling grid_quadv0b.F... grid_quadv0.F:477:48: 218 | & pname//'could not open grid file',0,DISK_ERR) @@ -62703,6 +62736,9 @@ 936 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling grid_quadvc.F... +Compiling grid_file.F... +Compiling grid_eaf.F... grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -62785,16 +62821,6 @@ 63 | logical oprint_qbecke | ^~~~~~~~~~~~~ note: 'oprint_qbecke' was declared here -grid_quadv0b.F:467:72: - - 467 | & ttau_fde, kske, do_xdm) - | ^ -Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0b.F:92:25: - - 92 | integer llap_fde, ilap_fde - | ^~~~~~~~ -note: 'ilap_fde' was declared here grid_quadv0.F:844:72: 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) @@ -62865,6 +62891,16 @@ 149 | integer ixyz_fde, lxyz_fde | ^~~~~~~~ note: 'ixyz_fde' declared here +grid_quadv0b.F:467:72: + + 467 | & ttau_fde, kske, do_xdm) + | ^ +Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] +grid_quadv0b.F:92:25: + + 92 | integer llap_fde, ilap_fde + | ^~~~~~~~ +note: 'ilap_fde' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/grid' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/grid' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.lock @@ -62892,11 +62928,42 @@ 218 | tol_rho = tol_rho_scf | ^ Warning: 'tol_rho_scf' may be used uninitialized [-Wmaybe-uninitialized] +dftg_gridv0a.F:147:56: + + 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) + | 2 +...... + 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dftg_gridv0a.F:162:72: + + 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dftg_getxc.F:50:24: 50 | double precision tol_rho_scf ! store scf tol_rho before hack | ^~~~~~~~~~~ note: 'tol_rho_scf' was declared here +dftg_gridv0.F:195:9: + + 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) + | 2 +...... + 195 | & ldew))ldew=.true. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dftg_gridv0.F:33:28: + + 33 | . iga_dens, force, 0d0, 0, 1, natoms, + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-2 and scalar) +dftg_gridv0.F:33:33: + + 33 | . iga_dens, force, 0d0, 0, 1, natoms, + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) dftg_gridv0b.F:332:22: 294 | & natoms, 1,1,1, @@ -62913,19 +62980,6 @@ 574 | & curatoms, ncuratoms, 1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -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) dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -62958,30 +63012,12 @@ 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_gridv0.F:195:9: - - 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) - | 2 -...... - 195 | & ldew))ldew=.true. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dftg_gridv0.F:33:28: - - 33 | . iga_dens, force, 0d0, 0, 1, natoms, - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-2 and scalar) -dftg_gridv0.F:33:33: - - 33 | . iga_dens, force, 0d0, 0, 1, natoms, - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) Compiling dftg_cdfit.F... Compiling dftg_quadv0b.F... -Compiling j_nucder_gen.F... +Compiling dftg_grad2.F... Compiling dint_block_j.F... +Compiling j_nucder_gen.F... Compiling dftg_beckew.F... -Compiling dftg_grad2.F... Compiling dftg_wderiv.F... Compiling dftg_gridssw.F... Compiling dftg_gridsswold.F... @@ -62997,11 +63033,21 @@ 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) dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) +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:31:48: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -63012,16 +63058,6 @@ 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-7.3.1/build-mpich/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/dftgrad' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.lock @@ -63033,8 +63069,8 @@ Making all in lr_tddft make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/lr_tddft' Compiling tddft_energy.F... -Compiling tddft_input.F... Compiling tddft_init.F... +Compiling tddft_input.F... Compiling tddft_memory.F... Compiling tddft_iguess.F... Compiling tddft_dump.F... @@ -63043,6 +63079,7 @@ Compiling tddft_contract.F... Compiling tddft_epsilon.F... Compiling tddft_diagon.F... +Compiling tddft_subspace.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -63059,7 +63096,38 @@ 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... +tddft_energy.F:163:54: + + 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_energy.F:308:56: + + 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) + | 2 +...... + 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tddft_davidson.F:262:51: + + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 2 +...... + 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -63132,39 +63200,7 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_energy.F:163:54: - - 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_energy.F:308:56: - - 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) - | 2 -...... - 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling tddft_residual.F... -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 -...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling tddft_analysis.F... Compiling tddft_dftinit.F... Compiling tddft_finalize.F... @@ -63211,7 +63247,6 @@ Compiling tddft_s2.F... Compiling tddft_simpleso.F... Compiling tddft_lanczos.F... -Compiling tddft_lanczos_tda.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -63220,7 +63255,10 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... +Compiling tddft_prod_v.F... +Compiling tddft_basis.F... tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -63237,7 +63275,6 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_prod_v.F... tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -63254,16 +63291,7 @@ 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)). -Compiling tddft_basis.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/lr_tddft' -tddft_prod_v.F:161:51: - - 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) - | 2 - 160 | & lecut = .false. - 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -63272,6 +63300,14 @@ 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_prod_v.F:161:51: + + 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) + | 2 + 160 | & lecut = .false. + 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_analysis.F:1158:20: 1158 | if (lvelok) then @@ -63296,15 +63332,15 @@ Compiling tddft_gradient.F... Compiling tddft_grad_init.F... Compiling tddft_grad_input.F... -Compiling tddft_grad_print_info.F... Compiling tddft_grad_finalize.F... +Compiling tddft_grad_print_info.F... Compiling tddft_grad_ints.F... Compiling tddft_grad_print_header.F... +Compiling tddft_grad_e.F... Compiling tddft_grad_root_e.F... Compiling tddft_grad_mo.F... -Compiling tddft_grad_xy.F... Compiling tddft_grad_load_mo.F... -Compiling tddft_grad_e.F... +Compiling tddft_grad_xy.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -63337,6 +63373,8 @@ 45 | & 1,solve_thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tddft_grad_load_xy.F... +Compiling tddft_grad_tp.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -63361,8 +63399,6 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_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... @@ -63370,7 +63406,6 @@ Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... -Compiling tddft_grad_epsilon.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -63379,6 +63414,9 @@ 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_epsilon.F... +Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... tddft_grad_trans_mo2ao.F:196:72: 196 | ahi(1) = ir @@ -63389,6 +63427,15 @@ 98 | integer iroot ! the first root to be transformed | ^~~~~ note: 'iroot' was declared here +tddft_grad_solve_product.F:125:19: + + 91 | call ga_zero(g_x_3d_ao) + | 2 +...... + 125 | call ga_zero(g_Ax_3d_mo) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_grad_compute_p.F... tddft_grad_trans_ao2mo.F:199:72: 199 | blo(1) = (ip-1)*nroot+ir @@ -63399,29 +63446,11 @@ 98 | integer iroot ! the first root to be transformed | ^~~~~ note: 'iroot' was declared here -Compiling tddft_grad_solve_product.F... -Compiling tddft_grad_solve_precond.F... -Compiling tddft_grad_compute_p.F... -tddft_grad_solve_product.F:125:19: - - 91 | call ga_zero(g_x_3d_ao) - | 2 -...... - 125 | call ga_zero(g_Ax_3d_mo) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_compute_w.F... -Compiling tddft_grad_compute_dao.F... Compiling tddft_grad_g.F... +Compiling tddft_grad_compute_dao.F... Compiling tddft_grad_get_dens.F... Compiling tddft_grad_compute_g.F... -Compiling tddft_grad_grad_1e.F... -Compiling tddft_grad_grad_2e.F... -Compiling tddft_grad_make_2pdm.F... -Compiling tddft_grad_print_result.F... -Compiling tddft_grad_print_array.F... -Compiling tddft_grad_anti_symmetrize.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.)) @@ -63430,6 +63459,13 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_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_g.F:826:42: @@ -63475,6 +63511,7 @@ Compiling tddft_grad_dxcdmat.F... Compiling tddft_grad_dfxc.F... Compiling tddft_grad_quadv0b.F... +Compiling tddft_grad_dvxc.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -63483,7 +63520,6 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/lr_tddft_grad' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.lock @@ -63503,9 +63539,9 @@ Compiling gridHartreePotential.F... Compiling gridQpqPotential.F... Compiling grid_moments.F... -Compiling calc_zora_EFGZ4_SR.F... Compiling zora_getv_EFGZ4_SR.F... Compiling zora_getv_EFGZ4_SO.F... +Compiling calc_zora_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... @@ -63527,7 +63563,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... -Compiling dft_zora_EPR-NMR_tools.F... dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -63536,6 +63571,7 @@ 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_zora_EPR-NMR_tools.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -63544,7 +63580,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling zora_getv_EPR.F... -Compiling calc_zora_EPR.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -63555,6 +63590,7 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^~~~~~~ note: 'scf_dbl' was declared here +Compiling calc_zora_EPR.F... Compiling dft_zora_Hyperfine.F... dft_zora_EPR.F:47:32: @@ -63564,22 +63600,6 @@ 426 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_NMR.F:1086:37: - - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -...... - 1086 | $ giaoatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_NMR.F:66:32: - - 66 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -63636,7 +63656,25 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). +dft_zora_NMR.F:1086:37: + + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +...... + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: + + 66 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... +Compiling zora_getv_sf.F... dft_zora_EPR.F:378:72: 378 | factor=(-0.25d0)*coeffpol*ppt @@ -63647,50 +63685,6 @@ 339 | double precision toac(2),coeffpol,toscale | ^~~~~~~~ note: 'coeffpol' was declared here -Compiling calc_zora_HFine.F... -Compiling zora_getv_sf.F... -Compiling zora_getv_so.F... -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:62:28: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^~~~~~~~~~ -note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: - - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:28: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^~~~~~~~~~ -note: 'g_dens0[1]' was declared here -zora_getv_so.F:282:72: - - 282 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:28: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^~~~~~~~~~ -note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: - - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:28: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^~~~~~~~~~ -note: 'g_dens0[1]' was declared here dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -63707,7 +63701,6 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling calc_zora_sf.F... dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -63728,9 +63721,38 @@ 458 | integer noc1 ! Total # of occupied MOs | ^~~~ note: 'noc1' declared here -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... +dft_zora_Hyperfine.F:814:72: + + 814 | & nexc) + | ^ +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:25: + + 782 | integer l_zetanuc,k_zetanuc + | ^~~~~~~~~ +note: 'k_zetanuc' declared here +zora_getv_sf.F:293:72: + + 293 | g_dens(1)=g_dens0(1) + | ^ +Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:28: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^~~~~~~~~~ +note: 'g_dens0[0]' was declared here +zora_getv_sf.F:294:72: + + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + | ^ +Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:28: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^~~~~~~~~~ +note: 'g_dens0[1]' was declared here +Compiling zora_getv_so.F... +Compiling calc_EFG.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -63747,17 +63769,31 @@ 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 zora_recalc.F... -dft_zora_Hyperfine.F:814:72: +Compiling calc_zora_sf.F... +Compiling calc_zora_so.F... +Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... +zora_getv_so.F:282:72: - 814 | & nexc) + 282 | g_dens(1)=g_dens0(1) | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:25: +Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_so.F:62:28: - 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_so.F:283:72: + + 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + | ^ +Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_so.F:62:28: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^~~~~~~~~~ +note: 'g_dens0[1]' was declared here +Compiling zora_recalc.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/zora' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.lock @@ -63769,10 +63805,10 @@ Making all in spec make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/spec' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/spec' -Compiling dft_vspec.F... Compiling dft_vspec_so.F... -Compiling dft_polfromsos.F... Compiling dft_xps.F... +Compiling dft_vspec.F... +Compiling dft_polfromsos.F... dft_vspec.F:108:57: 75 | if (.not. rtdb_get(rtdb,'dft:write_vspec',mt_log,1,write_vspec)) @@ -63803,9 +63839,9 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling convert_d2z.F... -Compiling convert_z2d.F... Compiling pack_buffer2ga.F... Compiling pack_ga2buffer.F... +Compiling convert_z2d.F... Compiling matutils.F... Compiling dmat_io.F... Compiling zmat_diag.F... @@ -63814,28 +63850,19 @@ Compiling zmat_spectral_range.F... Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... -pack_buffer2ga.F:138:39: - - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) - | 2 -...... - 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -zmat_checksum.F:44:72: +zmat_spectral_range.F:55:72: - 44 | $ 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_max_abs_elem.F:47:72: +dmat_io.F:52:72: - 47 | $ 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) -Compiling elem_compare.F... -zmat_spectral_range.F:55:72: +dmat_io.F:154:72: - 55 | $ 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) pack_ga2buffer.F:133:39: @@ -63846,27 +63873,26 @@ 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 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: +zmat_checksum.F:44:72: - 154 | $ 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) -zmat_inv.F:240:72: +zmat_max_abs_elem.F:47:72: - 240 | $ call errquit (pname//"size of ainv must match size of a") + 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_inv.F:62:72: +Compiling elem_compare.F... +Compiling calc_array_partitioning.F... +pack_buffer2ga.F:138:39: - 62 | $ call errquit (pname//"size of ainv must match size of a") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + | 2 +...... + 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). zmat_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") @@ -63887,6 +63913,16 @@ 701 | $ call errquit (pname//"size of evecs must match size of mat") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_inv.F:240:72: + + 240 | $ call errquit (pname//"size of ainv must match size of a") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_inv.F:62:72: + + 62 | $ call errquit (pname//"size of ainv must match size of a") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) matutils.F:458:72: 458 | $ call errquit (pname//"n1 must equal n2") @@ -63945,17 +63981,17 @@ Making all in rtutils make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/rt_tddft/rtutils' Compiling rt_tddft_debug.F... -Compiling rt_tddft_output.F... Compiling rt_tddft_header.F... +Compiling rt_tddft_output.F... Compiling rt_tddft_calc.F... Compiling rt_tddft_movecs_gs.F... -Compiling rt_tddft_movecs_import.F... Compiling rt_tddft_moocc.F... +Compiling rt_tddft_movecs_import.F... Compiling rt_tddft_atpoint.F... -Compiling rt_tddft_snapshot.F... Compiling rt_tddft_geom_mask.F... -Compiling rt_tddft_vec_quad.F... +Compiling rt_tddft_snapshot.F... Compiling rt_tddft_estimate_rem.F... +Compiling rt_tddft_vec_quad.F... Compiling rt_tddft_excite.F... rt_tddft_geom_mask.F:46:72: @@ -64009,11 +64045,14 @@ Warning: More actual than formal arguments in procedure call at (1) Compiling rt_tddft_checkpoint.F... Compiling rt_tddft_zora_scale.F... -Compiling rt_tddft_zdens_tot_movecs.F... Compiling rt_tddft_project.F... +Compiling rt_tddft_zdens_tot_movecs.F... Compiling rt_tddft_restart.F... Compiling rt_tddft_mocap.F... +Compiling rt_tddft_spatialcap.F... Compiling rt_tddft_calc_dip_contribs.F... +Compiling rt_tddft_spatial_potential.F... +Compiling rt_tddft_complex_evals.F... rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -64022,7 +64061,6 @@ 240 | call ga_brdcst(100002, tt_in, msglen, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rt_tddft_spatialcap.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -64031,13 +64069,19 @@ 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling rt_tddft_spatial_potential.F... rt_tddft_excite.F:80:35: 80 | call rt_tddft_update_fields (params, tt) | 1 Warning: Dummy argument 'params' with INTENT(IN) in variable definition context (actual argument to INTENT = OUT/INOUT) at (1) -Compiling rt_tddft_complex_evals.F... +rt_tddft_complex_evals.F:246:29: + + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 +...... + 246 | call ga_brdcst(100002, imax, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_spatial_potential.F:111:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// @@ -64062,14 +64106,6 @@ 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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)). make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/rt_tddft/rtutils' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.a rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o @@ -64088,13 +64124,13 @@ Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... Compiling rt_tddft_input.F... -rt_tddft_input_mocap.F:120:61: +rt_tddft_input_visualization.F:131:59: - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 + 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) + | 2 ...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 + 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_put_defaults.F:110:20: @@ -64104,6 +64140,14 @@ 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_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -64112,14 +64156,6 @@ 227 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_active',mt_log,1,lactive)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input_visualization.F:131:59: - - 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) - | 2 -...... - 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:235:58: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -64136,16 +64172,6 @@ 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_spatialcap.F:212:72: - - 212 | qmin(1) = qmin(1)*posconv - | ^ -Warning: 'posconv' may be used uninitialized [-Wmaybe-uninitialized] -rt_tddft_input_spatialcap.F:37:27: - - 37 | double precision :: posconv - | ^~~~~~~ -note: 'posconv' was declared here rt_tddft_input.F:136:22: 65 | $ mt_int,1,nfields)) @@ -64169,6 +64195,16 @@ 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) +rt_tddft_input_spatialcap.F:212:72: + + 212 | qmin(1) = qmin(1)*posconv + | ^ +Warning: 'posconv' may be used uninitialized [-Wmaybe-uninitialized] +rt_tddft_input_spatialcap.F:37:27: + + 37 | double precision :: posconv + | ^~~~~~~ +note: 'posconv' was declared here make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/rt_tddft/input' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.a rt_tddft_input_put_defaults.o rt_tddft_input_field.o rt_tddft_input_print.o rt_tddft_input_excite.o rt_tddft_input_tolerances.o rt_tddft_input_visualization.o rt_tddft_input_mocap.o rt_tddft_input_spatialcap.o rt_tddft_input.o @@ -64180,12 +64216,12 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/rt_tddft/init' Compiling rt_tddft_init_coulcdfit.F... Compiling rt_tddft_init_zora.F... -Compiling rt_tddft_init_dip_quad_ints.F... Compiling rt_tddft_init_fock2e.F... -Compiling rt_tddft_init_check_params.F... -Compiling rt_tddft_init_rtdb.F... +Compiling rt_tddft_init_dip_quad_ints.F... Compiling rt_tddft_init_geoms.F... +Compiling rt_tddft_init_rtdb.F... Compiling rt_tddft_init_overlap_canorg.F... +Compiling rt_tddft_init_check_params.F... Compiling rt_tddft_init_common.F... Compiling rt_tddft_clean.F... Compiling task_rt_tddft.F... @@ -64234,12 +64270,12 @@ Compiling prop_magnus_exp_bch_scaled.F... Compiling prop_magnus_ord2_interpol.F... Compiling prop_magnus_ord2_step.F... +Compiling prop_rk4.F... exp_diag.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -Compiling prop_rk4.F... exp_pseries.F:81:72: 81 | $ call errquit (pname//"n1 must equal n2") @@ -64370,8 +64406,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/libxc' Making all in x2c make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/x2c' -Compiling x2c_getw_scalar.F... Compiling calc_x2c_w_scalar.F... +Compiling x2c_getw_scalar.F... Compiling x2c_getw_efg_scalar.F... Compiling x2c_getw_moment_scalar.F... Compiling calc_x2c_1e_scalar_ga.F... @@ -64382,11 +64418,6 @@ Compiling calc_x2c_hfc_scalar.F... Compiling write_x2c_pc_dip.F... Compiling read_x2c_pc_dip.F... -calc_x2c_hfc_scalar.F:227:72: - - 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_13' at (1) calc_x2c_1e_scalar_ga.F:687:13: 687 | info = ga_cholesky('L', g_m, -1) @@ -64434,6 +64465,11 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +calc_x2c_hfc_scalar.F:227:72: + + 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_13' at (1) make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/x2c' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.3.1/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 @@ -64453,14 +64489,17 @@ Compiling rimp2_v_e2.F... Compiling mk_1d_shdist.F... Compiling ga_by_shells.F... -Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... Compiling xform_3cints.F... +Compiling xf3ci_step12.F... Compiling occ_ranges.F... -Compiling rimp2_xf.F... Compiling close_3ci.F... +Compiling rimp2_xf.F... Compiling open_3ci.F... +Compiling get_3cints.F... Compiling put_3cints.F... +Compiling rimp2.F... +Compiling dgecop.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -64469,23 +64508,13 @@ 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 get_3cints.F... -Compiling rimp2.F... -Compiling dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... -rimp2.F:130:54: - - 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling pr_corr_map.F... Compiling prog_report.F... +Compiling xf3ci_mem12.F... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -64494,7 +64523,14 @@ 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling xf3ci_mem12.F... +rimp2.F:130:54: + + 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling iamax.f... Compiling rimp2_e_mem.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/rimp2' @@ -64509,8 +64545,8 @@ Compiling rimp2_denom.F... Compiling sum_pairs.F... Compiling xf3ci_s12a.F... -Compiling eval_3ci.F... Compiling xf3ci_s12b.F... +Compiling eval_3ci.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/rimp2' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/rimp2' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/librimp2.lock @@ -64522,16 +64558,18 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/rimp2' Making libraries in stepper make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/stepper' -Compiling stpr_chkhess.F... Compiling stpr_cheker.F... +Compiling stpr_chkhess.F... Compiling stpr_clnstp.F... Compiling stpr_cneed.f... Compiling stpr_cross.f... -Compiling stpr_driver.F... Compiling stpr_fndmde.F... +Compiling stpr_driver.F... Compiling stpr_gmass.f... -Compiling stpr_hesupd.F... Compiling stpr_formup.F... +Compiling stpr_hesupd.F... +Compiling stpr_hmass.f... +Compiling stpr_inihes.F... stpr_chkhess.F:31:10: 31 | IF (LSYM) THEN @@ -64542,18 +64580,20 @@ 11 | LOGICAL LSYM | ^~~~ note: 'lsym' was declared here -Compiling stpr_hmass.f... -Compiling stpr_inihes.F... -Compiling stpr_face.F... Compiling stpr_locate.f... Compiling stpr_matout.f... +Compiling stpr_face.F... Compiling stpr_mgeom.f... -Compiling stpr_mktri.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... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -64570,10 +64610,6 @@ 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_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... @@ -64585,11 +64621,11 @@ 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-7.3.1/build-mpich/src/stepper' +Compiling stepper_inp.F... stpr_walk.F:176:14: 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) @@ -64665,37 +64701,13 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/driver' Compiling opt_drv.F... Compiling oniom.F... -Compiling lbfgs-b.F... Compiling lbfgs-b_driver.F... +Compiling lbfgs-b.F... Compiling lbfgs.F... Compiling lbfgs_driver.F... Compiling lbfgs_utils.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/driver' -lbfgs_driver.F:86:57: - - 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) - | 2 -...... - 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -socket_driver.F:161:42: - - 132 | call util_talker_read(sock,msg,12) - | 2 -...... - 161 | call util_talker_read(sock,unita,n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -socket_driver.F:201:43: - - 154 | call util_talker_write(sock,statebuffer,12) - | 2 -...... - 201 | call util_talker_write(sock,energy,8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). lbfgs-b_driver.F:126:58: 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) @@ -64709,21 +64721,13 @@ 578 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_12' at (1) -oniom.F:186:11: - - 88 | $ usesymmol)) usesymmol=.false. - | 2 -...... - 186 | $ model_nat)) call errquit('oniom: model_nat?',0, RTDB_ERR) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -oniom.F:598:54: +lbfgs_driver.F:86:57: - 120 | $ int_mb(k_actlist))) call errquit - | 2 + 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) + | 2 ...... - 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) - | 1 + 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). lbfgs-b.F:4127:50: @@ -64802,6 +64806,43 @@ 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +oniom.F:186:11: + + 88 | $ usesymmol)) usesymmol=.false. + | 2 +...... + 186 | $ model_nat)) call errquit('oniom: model_nat?',0, RTDB_ERR) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +oniom.F:598:54: + + 120 | $ int_mb(k_actlist))) call errquit + | 2 +...... + 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +socket_driver.F:161:42: + + 132 | call util_talker_read(sock,msg,12) + | 2 +...... + 161 | call util_talker_read(sock,unita,n1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +socket_driver.F:201:43: + + 154 | call util_talker_write(sock,statebuffer,12) + | 2 +...... + 201 | call util_talker_write(sock,energy,8) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +lbfgs-b.F:3121:39: + + 3121 | integer pointr,m2,col2,ibd,jy,js,i,j,k + | ^~~ +Warning: 'ibd' may be used uninitialized [-Wmaybe-uninitialized] opt_drv.F:2504:57: 2504 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) @@ -64833,20 +64874,6 @@ 3494 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling driver_input.F... -driver_input.F:61:60: - - 40 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) - | 2 -...... - 61 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -lbfgs-b.F:3121:39: - - 3121 | integer pointr,m2,col2,ibd,jy,js,i,j,k - | ^~~ -Warning: 'ibd' may be used uninitialized [-Wmaybe-uninitialized] lbfgs-b.F:1464:72: 1464 | t(nbreak) = tl/(-neggi) @@ -64862,6 +64889,15 @@ 1392 | + tu,tl,wmc,wmp,wmw,ydot,tj,tj0,neggi,sbgnrm | ^~ Warning: 'tu' may be used uninitialized [-Wmaybe-uninitialized] +Compiling driver_input.F... +driver_input.F:61:60: + + 40 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) + | 2 +...... + 61 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/driver' opt_drv.F:4348:72: @@ -64961,6 +64997,14 @@ Compiling mepgs_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/optim/mepgs' Compiling mepgs_input.F... +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -65008,14 +65052,6 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/optim/mepgs' mepgs_drv.F:2299:72: @@ -65170,6 +65206,7 @@ 3036 | double precision tmp1,tmp2 | ^~~~ note: 'tmp2' was declared here +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/optim/tropt' tropt_drv.F:2697:14: 2697 | if (eigval(hfollow).gt.-eigval(bmin)) lambda = eigval(lowest) @@ -65190,7 +65227,6 @@ 2504 | integer iact, bmin, lowest, nneg | ^~~~~~ note: 'lowest' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/optim/tropt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/optim/tropt' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/liboptim.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/liboptim.a tropt_drv.o tropt_input.o @@ -65205,6 +65241,14 @@ Compiling neb_drv.F... Compiling neb_utils.F... Compiling bead_list.F... +neb_input.F:82:55: + + 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) + | 2 +...... + 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -65221,22 +65265,6 @@ 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -neb_input.F:82:55: - - 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) - | 2 -...... - 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -neb_utils.F:863:54: - - 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) - | 2 -...... - 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). bead_list.F:1449:59: 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) @@ -65253,6 +65281,14 @@ 472 | if(.not.rtdb_put(bead_rtdb,"neb:ibead",mt_int,1,i)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +neb_utils.F:863:54: + + 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) + | 2 +...... + 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/optim/neb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/optim/neb' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/liboptim.lock @@ -65328,28 +65364,20 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/optim' Making libraries in cphf make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/cphf' -Compiling cphf.F... Compiling cphf_poliz.F... +Compiling cphf.F... Compiling cphf_solve.F... -Compiling cphf_solve3.F... Compiling cphf_solve2.F... +Compiling cphf_solve3.F... Compiling cphf_solve4.F... -cphf_solve.F:156:11: - - 152 | $ lshift)) lshift=0.0d0 - | 2 -...... - 156 | $ max_precond_iter)) max_precond_iter = 100 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve.F:198:61: +cphf_poliz.F:133:52: - 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) + | 2 ...... - 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 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 @@ -65366,30 +65394,22 @@ 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: +cphf_solve.F:156:11: - 151 | $ precond_tol)) precond_tol=1d-4 + 152 | $ lshift)) lshift=0.0d0 | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 +...... + 156 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:206:61: +cphf_solve.F:198:61: - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 195 | 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)) + 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_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 @@ -65406,6 +65426,22 @@ 342 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +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)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/cphf' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libcphf.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libcphf.a cphf.o cphf_poliz.o cphf_solve.o cphf_solve2.o cphf_solve3.o cphf_solve4.o @@ -65420,16 +65456,32 @@ Compiling ccden_driver.F... Compiling ccden_interm2.F... Compiling ccden_1pdm.F... -Compiling ccsd_sortmo.F... -Compiling ccden_2pdma.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 aoccsd2.F... Compiling ccden_interm4.F... +Compiling aoccsd2.F... Compiling ccsd_itm.F... Compiling ccsd_itm_omp.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_t2pm.F... aoccsd2.F:327:11: @@ -65439,7 +65491,11 @@ 327 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_pampt3.F... Compiling ccsd_pampt2.F... +Compiling ccsd_idx1.F... +Compiling ccsd_idx2.F... +Compiling ccsd_idx34.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -65464,26 +65520,6 @@ 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)). -Compiling ccsd_pampt3.F... -Compiling ccsd_idx1.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_idx2.F... -Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_omp.F... @@ -65491,8 +65527,6 @@ Compiling moints_trp.F... Compiling ccsd.F... Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -Compiling ccsd_iterdrv2.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -65628,7 +65662,7 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd_mktask.F... +Compiling ccsd_get_param.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -65637,9 +65671,10 @@ 21 | $ MT_INT, 1, maxit)) maxit = 20 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_iterdrv2.F... +Compiling ccsd_mktask.F... Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -65656,6 +65691,7 @@ 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling ccsd_trpmo.F... Compiling ccsd_rdtrpo.F... Compiling qstat.F... qstat.F:182:34: @@ -65669,7 +65705,6 @@ Compiling cputime.F... Compiling rddcom.F... Compiling ccsd_input.F... -Compiling ccsd_graddrv.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -65734,6 +65769,7 @@ 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... @@ -65756,9 +65792,9 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/ccsd' Making libraries in vib make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/vib' +Compiling vib_bend.F... Compiling vib_bcalc.F... Compiling vib_bstr.F... -Compiling vib_bend.F... Compiling vib_cebdab.F... Compiling vib_chkhess.F... Compiling vib_clean.F... @@ -65776,6 +65812,10 @@ Compiling vib_setup.F... Compiling vib_tors.F... Compiling vib_transp.F... +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 @@ -65784,15 +65824,8 @@ 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_vib.F... -Compiling vib_wmatrix.F... -Compiling vib_wrtfreq.F... -Compiling vib_zmatin.F... Compiling vib_intense.F... -Compiling vib_thermo.F... Compiling vib_istep.F... -Compiling vib_phonon.F... -Compiling vib_zone_input.F... vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -65801,15 +65834,9 @@ 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)) - | 2 -...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/vib' +Compiling vib_thermo.F... +Compiling vib_phonon.F... +Compiling vib_zone_input.F... Compiling vib_input.F... vib_istep.F:252:33: @@ -65819,6 +65846,7 @@ 252 | & mt_log,1,overwrite_files)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/vib' vib_input.F:70:51: 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) @@ -65827,6 +65855,14 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +vib_zone_input.F:138:26: + + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 2 +...... + 138 | > dbl_mb(kvs(1)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -65853,6 +65889,7 @@ 1076 | real*8 dx,dy,dz,x,y,z,d2,d2min,qrmin,fac | ^~~~~ Warning: 'qrmin' may be used uninitialized [-Wmaybe-uninitialized] +Compiling vib_callg.F... vib_phonon.F:297:72: 297 | > +(kq(3)-kold(3))**2) @@ -65883,7 +65920,6 @@ 33 | real*8 xx,yy,zz,xxx,yyy,zzz,ks(3),kq(3),kold(3),pathlength,dist | ^~~~~~~ note: 'kold[1]' was declared here -Compiling vib_callg.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/vib' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/vib' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libvib.lock @@ -65896,17 +65932,20 @@ Making libraries in mcscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/mcscf' Compiling mcscf.F... -Compiling mcscf_b.F... Compiling mcscf_aux.F... +Compiling mcscf_b.F... Compiling mcscf_ci.F... +Compiling mcscf_etr.F... +Compiling mcscf_fcore.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... -Compiling mcscf_fcore.F... -Compiling mcscf_etr.F... Compiling mcscf_ohv.F... Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... +Compiling mcscf_ohvmo.F... +Compiling mcscf_orb.F... +Compiling mcscf_prcnd.F... mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -65923,9 +65962,14 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling mcscf_ohvmo.F... -Compiling mcscf_orb.F... -Compiling mcscf_prcnd.F... +mcscf_ci.F:158:59: + + 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) + | 2 +...... + 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -65942,24 +65986,8 @@ 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) Compiling mcscf_debug.F... Compiling mcscf_input.F... -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_input.F:75:59: 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) @@ -65970,6 +65998,14 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Making all in detci make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/mcscf/detci' +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) @@ -66096,18 +66132,19 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/prepar' Compiling prepar.F... Compiling pre_admin.F... +Compiling pre_align.F... Compiling pre_ang.F... Compiling pre_atmscn.F... -Compiling pre_align.F... -Compiling pre_atnam.F... Compiling pre_atnum.F... Compiling pre_atrad.F... Compiling pre_atype.F... -Compiling pre_atom_index.F... Compiling pre_base.F... Compiling pre_bnd.F... +Compiling pre_atnam.F... +Compiling pre_atom_index.F... Compiling pre_bonds.F... Compiling pre_boxsiz.F... +Compiling pre_center.F... pre_admin.F:178:72: 178 | return @@ -66118,11 +66155,11 @@ 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... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -66131,7 +66168,6 @@ 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_dih.F... Compiling pre_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... @@ -66180,13 +66216,13 @@ Compiling pre_imp.F... Compiling pre_input.F... Compiling pre_links.F... +Compiling pre_master.F... +Compiling pre_merge.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) -Compiling pre_master.F... -Compiling pre_merge.F... Compiling pre_misfit.F... pre_input.F:1239:72: @@ -66239,8 +66275,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling pre_mkfrg.F... -Compiling pre_mklist.F... -Compiling pre_mknoe.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -66261,10 +66295,13 @@ 14 | character*1 altloc,chain | ^~~~~ note: 'chain[1]{lb: 1 sz: 1}' was declared here +Compiling pre_mklist.F... +Compiling pre_mknoe.F... Compiling pre_mkrst.F... 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 @@ -66275,7 +66312,6 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^~~~~ note: 'jcomb' was declared here -Compiling pre_modify.F... Compiling pre_multip.F... Compiling pre_namiup.F... Compiling pre_natyps.F... @@ -66297,12 +66333,11 @@ Compiling pre_rdsgm.F... Compiling pre_removw.F... Compiling pre_rename.F... -Compiling pre_rot.F... Compiling pre_repeat.F... +Compiling pre_rot.F... Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... -Compiling pre_rtdbsq.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -66343,6 +66378,7 @@ 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling pre_rtdbsq.F... Compiling pre_select.F... pre_select.F:45:40: @@ -66353,8 +66389,8 @@ Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... -Compiling pre_sgmsiz.F... Compiling pre_short.F... +Compiling pre_sgmsiz.F... Compiling pre_slvnum.F... Compiling pre_slvrd.F... Compiling pre_slvsiz.F... @@ -66389,18 +66425,18 @@ Making libraries in esp make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/esp' -Compiling esp_dalloc.F... Compiling esp.F... +Compiling esp_dalloc.F... Compiling esp_denmat.F... +Compiling esp_elemom.F... Compiling esp_esp.F... Compiling esp_fastesp.F... -Compiling esp_elemom.F... Compiling esp_getden.F... Compiling esp_fit.F... Compiling esp_getg.F... Compiling esp_getx.F... -Compiling esp_grid.F... Compiling esp_grdcnt.F... +Compiling esp_grid.F... Compiling esp_input.F... esp_grid.F:70:31: @@ -66411,9 +66447,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling esp_malloc.F... -Compiling esp_matinv.F... -Compiling esp_out.F... -Compiling esp_plt.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -66438,9 +66471,13 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling esp_matinv.F... +Compiling esp_out.F... +Compiling esp_plt.F... Compiling esp_rms.F... 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 @@ -66465,7 +66502,6 @@ 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-7.3.1/build-mpich/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/esp' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libesp.lock @@ -66509,17 +66545,17 @@ Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/hessian/analytic/dft' Compiling xc_d2expl.F... -Compiling hess_anal.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/hessian/analytic/dft' +Compiling hess_anal.F... Compiling hess_init.F... Compiling hess_energyinit.F... +Compiling hess_check.F... Compiling nucdd_cont.F... +Compiling oned_calc.F... Compiling nucdd_calc.F... -Compiling hess_check.F... Compiling onedd_cont.F... -Compiling oned_calc.F... -Compiling get_wdens.F... Compiling onedd_calc.F... +Compiling get_wdens.F... hess_energyinit.F:76:60: 34 | $ call errquit('hess_energyinit: theory not specified',555, @@ -66573,10 +66609,6 @@ 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:1340:32: 626 | D d_ij,1,d_kl,1) @@ -66585,6 +66617,10 @@ 1340 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling hess_cphf.F... +Compiling hess_pxfy.F... +Compiling hess_sxsy.F... +Compiling sx_dra.F... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -66594,6 +66630,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hess_wrt.F... +Compiling hess_restart.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -66602,7 +66639,6 @@ 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling hess_restart.F... Compiling hess_hssout.F... Compiling hess_print.F... Compiling hess_tidy.F... @@ -66661,33 +66697,27 @@ Making libraries in selci make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/selci' -Compiling iprtri.F... Compiling prtri.F... +Compiling iprtri.F... Compiling selci_icopy.f... Compiling selci_yacobi.f... Compiling tred1.f... Compiling tqlrat.f... -Compiling rdhint.F... Compiling loadw.F... +Compiling rdhint.F... Compiling rdhcon.f... Compiling rdhwmt.f... -Compiling rdconf.f... Compiling upkcon.F... +Compiling rdconf.f... Compiling prtcon.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 selci_renorm.f... Compiling pkcon.F... -Compiling wtconf.f... -Compiling wthcon.f... -Compiling vadd.f... -Compiling idmin.f... -Compiling isum.f... -Compiling rd1.F... tqlrat.f:108:16: 108 | if (e2(m) .le. c) go to 120 @@ -66708,7 +66738,15 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'b' was declared here +Compiling wthcon.f... +Compiling wtconf.f... +Compiling vadd.f... +Compiling idmin.f... +Compiling isum.f... +Compiling rd1.F... Compiling fcidim.F... +Compiling axb.f... +Compiling axbt.f... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -66717,7 +66755,6 @@ 272 | call ifill(nuw,0,u,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/LOGICAL(1)). -Compiling axb.f... rd1.F:61:72: 61 | call selci_ulab16(buf(lbuf),info,4) @@ -66768,25 +66805,23 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling axbt.f... Compiling gettim.f... Compiling cputm.c... Compiling minit.F... Compiling mxmb.f... +Compiling selci_check.f... cputm.c: In function 'cputm_': cputm.c:20:6: warning: old-style function definition [-Wold-style-definition] 20 | void cputm_(ai) | ^~~~~~ -Compiling selci_check.f... Compiling davids.F... -Compiling conf.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... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -66795,16 +66830,6 @@ 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)) @@ -66848,6 +66873,17 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 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 '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 mkinta.F... Compiling pconls.F... Compiling makeh.F... Compiling mkindb.f... @@ -66872,9 +66908,9 @@ Compiling ointer.F... Compiling oeq.f... Compiling selci_select.F... +Compiling ptidy.F... Compiling selci.F... Compiling anal.F... -Compiling ptidy.F... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -66891,7 +66927,39 @@ 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ptidy.F:46:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 46 | call snd(23, ept, mdtob(nroot), node0, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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)). Compiling mkindx.F... +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.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -66925,48 +66993,15 @@ | 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 stool.F... +Compiling mpdele.F... Compiling restk.F... +Compiling stool.F... Compiling restin.F... -Compiling mpdele.F... Compiling orbanal.F... -Compiling selci_hpp.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -66999,6 +67034,7 @@ 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 selci_hpp.F... Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/selci' @@ -67014,24 +67050,16 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/dplot' Compiling dplot.F... Compiling get_grid.F... +Compiling create_contour.F... Compiling errmem.F... Compiling dmat.F... Compiling get_dens.F... Compiling dplot_input.F... -Compiling create_contour.F... -Compiling get_charges.F... Compiling dplot_defgrid.F... Compiling dplot_dump.F... +Compiling get_charges.F... Compiling dplot_dos.F... Compiling ao_rdm_read.F... -dplot_input.F:294:58: - - 290 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) - | 2 -...... - 294 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling get_transden.F... dplot.F:107:52: @@ -67041,15 +67069,15 @@ 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling get_diffden.F... -dplot_dos.F:86:11: +dplot_input.F:294:58: - 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)). + 290 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) + | 2 +...... + 294 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling get_diffden.F... get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -67057,6 +67085,11 @@ 104 | call ga_brdcst(Msg_Vec_NMO+MSGINT, tda, logisize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +ao_rdm_read.F:125:72: + + 125 | return + | ^ +Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] get_transden.F:107:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -67097,16 +67130,19 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ao_rdm_read.F:125:72: - - 125 | return - | ^ -Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] ao_rdm_read.F:1:34: 1 | logical function ao_rdm_read(filename,basis, g_dens) | ^ note: '__result_ao_rdm_read' was declared here +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 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) @@ -67179,22 +67215,14 @@ Compiling mp2_energy.F... Compiling mp2_grad_doit.F... Compiling mp2_make_cphf_rhs.F... -Compiling mp2_make_tot_dens.F... Compiling mp2_make_tot_wdens.F... Compiling mp2_make_dip_mom.F... +Compiling mp2_make_tot_dens.F... Compiling mp2_pstat.F... Compiling mp2_input.F... Compiling mp2_make_piy.F... Compiling mp2_make_nos.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/mp2_grad' -mp2_input.F:126:56: - - 48 | if (.not. rtdb_put(rtdb, 'mp2:aotol2e', mt_dbl, 1, aotol2e)) - | 2 -...... - 126 | if (.not. rtdb_put(rtdb, 'mp2:scs', mt_log, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). mp2_grad.F:44:54: 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -67203,6 +67231,14 @@ 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_input.F:126:56: + + 48 | if (.not. rtdb_put(rtdb, 'mp2:aotol2e', mt_dbl, 1, aotol2e)) + | 2 +...... + 126 | if (.not. rtdb_put(rtdb, 'mp2:scs', mt_log, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). mp2_grad_doit.F:179:51: 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then @@ -67235,20 +67271,20 @@ 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_pijab_uhf.F... Compiling mp2_read_tiajb.F... +Compiling mp2_back_transform.F... Compiling mp2_wijab_uhf.F... -Compiling mp2_pijab_uhf.F... Compiling mp2_lai_uhf.F... Compiling mp2_lai_fock_uhf.F... -Compiling mp2_make_tuhf.F... Compiling mp2_memory.F... -mp2_lai_uhf.F:84:55: +Compiling mp2_make_tuhf.F... +mp2_pijab_uhf.F:109:55: - 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_wijab_uhf.F:102:55: @@ -67259,12 +67295,12 @@ 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_pijab_uhf.F:109:55: +mp2_lai_uhf.F:84:55: - 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_memory.F:242:24: @@ -67300,13 +67336,13 @@ Compiling qhop_dsite.F... Compiling qhop_prob.F... Compiling qhop_init.F... +Compiling qhop_final.F... Compiling qhop_pindex.F... qhop_setup.F:357:39-48: 357 | read(lfnhdb,1005) (zpef(numpar+1,i),i=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) -Compiling qhop_final.F... qhop_setup.F:434:32-41: 434 | write(lfntop,1005)(zpef(i,m),m=1,6) @@ -67349,19 +67385,22 @@ Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... Compiling hnd_spind.F... -Compiling hnd_elfcon_symm.F... Compiling hnd_elfcon.F... -Compiling hnd_mtpole.F... -Compiling hnd_mtpcon.F... -Compiling prop_input.F... -hnd_elpmap.F:147:35: +hnd_elfmap.F:140:35: - 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 + 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) + | 2 ...... - 147 | > 3*nprp,dbl_mb(i_prp_c))) + 140 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +hnd_elfmap.F:275:44: + + 274 | call ecce_print1('EField components',MT_DBL,elf,3) + | 2 + 275 | call ecce_print1('EField',MT_DBL,elfld,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -67378,21 +67417,26 @@ 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: +hnd_elpmap.F:147:35: - 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) - | 2 + 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 ...... - 140 | > 3*nprp,dbl_mb(i_prp_c))) + 147 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_elfmap.F:275:44: +Compiling hnd_elfcon_symm.F... +Compiling hnd_mtpcon.F... +Compiling hnd_mtpole.F... +Compiling prop_input.F... +hnd_spind.F:214:59: - 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) + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 +...... + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -67409,14 +67453,7 @@ 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_spind.F:214:59: - - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 -...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling prop.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -67425,8 +67462,6 @@ 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling prop.F... -Compiling prp.F... hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -67445,6 +67480,7 @@ 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... hnd_efgmap_z4.F:941:33: @@ -67455,6 +67491,7 @@ 941 | call ga_get(g_a,i,i,i,i,val,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling wefgfile.F... hnd_efgmap_z4.F:947:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -67487,16 +67524,44 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling wefgfile.F... -Compiling whypfile.F... Compiling wgshiftfile.F... +Compiling whypfile.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... +wshldfile.F:296:72: + + 296 | open (lfn, file=fname_shield, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wshldfile.F:73:15: + + 73 | integer lfn + | ^~~ +note: 'lfn' was declared here +wgshiftfile.F:316:72: + + 316 | open (lfn, file=fname_gshift, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +whypfile.F:302:72: + + 302 | open (lfn, file=fname_hyp, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wgshiftfile.F:85:15: + + 85 | integer lfn + | ^~~ +note: 'lfn' was declared here +whypfile.F:82:15: + + 82 | integer lfn + | ^~~ +note: 'lfn' was declared here hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -67513,16 +67578,7 @@ 178 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -wshldfile.F:296:72: - - 296 | open (lfn, file=fname_shield, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:15: - - 73 | integer lfn - | ^~~ -note: 'lfn' was declared here +Compiling hnd_giaox.F... Compiling hnd_hyperfine_zora.F... hnd_giaox.F:287:64: @@ -67540,43 +67596,8 @@ 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) -whypfile.F:302:72: - - 302 | open (lfn, file=fname_hyp, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:15: - - 82 | integer lfn - | ^~~ -note: 'lfn' was declared here -wgshiftfile.F:316:72: - - 316 | open (lfn, file=fname_gshift, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:15: - - 85 | integer lfn - | ^~~ -note: 'lfn' was declared here -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:25: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^~~~~~~ -note: 'g_dens0' was declared here Compiling hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... -Compiling int_giao_1ega.F... -Compiling giao_aotomo.F... -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... -Compiling hnd_sdfc.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -67587,7 +67608,8 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^~~~~~~ note: 'g_dens0' was declared here -Compiling hnd_psoten.F... +Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -67608,16 +67630,19 @@ 45 | integer nblocks | ^~~~~~~ note: 'nblocks' was declared here -hnd_spinspin.F:318:54: +Compiling hnd_diag.F... +giaofock.F:930:72: - 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... + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:25: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^~~~~~~ +note: 'g_dens0' was declared here +Compiling hnd_spinspin.F... +Compiling hnd_sdfc.F... giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta @@ -67638,6 +67663,15 @@ 23 | integer npol,ntot | ^~~~ note: 'ntot' was declared here +Compiling hnd_psoten.F... +hnd_spinspin.F:318:54: + + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 +...... + 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -67662,7 +67696,6 @@ 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aoresponse_driver.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -67687,24 +67720,7 @@ 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) -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 aoresponse_driver_new.F... -Compiling int_mpole_1ega.F... +Compiling hnd_dsoten.F... giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -67725,18 +67741,29 @@ 366 | integer npol,ntot | ^~~~ note: 'ntot' was declared here -aoresponse_driver_new.F:256:21: +Compiling prop_atom.F... +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... +Compiling aoresponse.F... +Compiling aoresponse_beta.F... +aoresponse_driver.F:215:21: - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) | 2 ...... - 256 | & mt_dbl, 1,gamwidth)) + 215 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling aoresponse.F... -Compiling aoresponse_beta.F... +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 aor_write_roadata.F... -Compiling aoresponse_beta2.F... aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -67745,6 +67772,15 @@ 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_driver_new.F:256:21: + + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 256 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling aoresponse_beta2.F... aoresponse_beta.F:568:58: 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -67762,26 +67798,6 @@ 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aor_r1_tensor.F... -fiao_f1_movecs.F:333:56: - - 290 | & mt_int, 1,index4cphf)) call - | 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_tensor_giao.F... -aor_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:46: - - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^~~~~~~ -note: 'coeffim' was declared here hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -67802,7 +67818,6 @@ 49 | double precision val1,coeffpol,ac_occ(2),small,trace, | ^~~~~~~~~ note: 'ac_occ' declared here -Compiling aor_r1_beta.F... hnd_hyperfine_zora.F:569:43: 569 | & skew*conv2MHz, @@ -67813,9 +67828,14 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^~~~~~~~ note: 'conv2mhz' was declared here -Compiling aor_r1_beta_anl.F... -Compiling giao_b1_movecs.F... -Compiling fiao_b1_movecs.F... +fiao_f1_movecs.F:333:56: + + 290 | & mt_int, 1,index4cphf)) call + | 2 +...... + 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -67824,6 +67844,7 @@ 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)). +Compiling aor_r1_tensor.F... hnd_gshift_zora.F:4308:19: 3123 | & vectors, ! in: MOs @@ -67864,6 +67885,12 @@ 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 aor_r1_tensor_giao.F... +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... giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call @@ -67872,6 +67899,7 @@ 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling get_vecF1.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -67880,12 +67908,22 @@ 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling get_vecB1.F... -Compiling get_vecF1.F... +aor_r1_tensor.F:391:72: + + 391 | & g_temp) ! in : scratch GA array + | ^ +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +aor_r1_tensor.F:128:46: + + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^~~~~~~ +note: 'coeffim' was declared here Compiling aor_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... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -67894,8 +67932,6 @@ 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -67905,6 +67941,10 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling localization_driver.F... +Compiling ibo_localization.F... +Compiling pm_localization.F... +Compiling hnd_vec_write.F... +Compiling giao_b1_movecs_tools.F... localization_driver.F:742:54: 148 | & loc_opt )) @@ -67913,16 +67953,13 @@ 742 | if (.not. rtdb_get(rtdb, 'charge', mt_dbl, 1, q_mol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ibo_localization.F... -Compiling pm_localization.F... -Compiling hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 | ^ Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -Compiling aor_r1_beta_anl_tools.F... get_alfaorbeta_reim.F:367:22: 367 | & caseAO,ind1,ind2 @@ -67938,7 +67975,17 @@ 367 | & caseAO,ind1,ind2 | ^~~~ note: 'ind2' was declared here -Compiling task_raman.F... +Compiling raman_input.F... +raman_input.F:93:58: + + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 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... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -67959,18 +68006,26 @@ 206 | & caseAO,ind1,ind2 | ^~~~ note: 'ind2' was declared here -Compiling raman_input.F... -Compiling raman.F... -raman_input.F:93:58: +hnd_gshift_zora.F:5074:24: - 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 waimfile.F... -Compiling hnd_eldmap_grid.F... + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^~~~~~~~~~~ +Warning: 'val_ov_coul' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:5074:36: + + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^~~~~~~~~~~ +Warning: 'val_ov_exch' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:5074:48: + + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^~~~~~~~~~~ +Warning: 'val_ov_nojk' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:5075:24: + + 5075 | & val_ov_1e,val_ov_eSji + | ^~~~~~~~~ +Warning: 'val_ov_1e' may be used uninitialized [-Wmaybe-uninitialized] giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -67979,14 +68034,7 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(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 hnd_eldmap_grid.F... waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -67995,7 +68043,35 @@ 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +hnd_gshift_zora.F:2125:72: + + 2125 | & natoms,oskel) + | ^ +Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:2058:21: + + 2058 | & l_xyz,k_xyz ! dummy variables + | ^~~~~ +note: 'k_xyz' was declared here +hnd_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... +hnd_gshift_zora.F:4939:72: + + 4939 | & natoms,oskel) + | ^ +Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:4881:21: + + 4881 | & l_xyz,k_xyz ! dummy variables + | ^~~~~ +note: 'k_xyz' was declared here Compiling prop_grid.F... task_raman.F:525:51: @@ -68013,7 +68089,6 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling prop_polfromsos.F... raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -68030,6 +68105,7 @@ 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling prop_polfromsos.F... prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -68038,46 +68114,6 @@ 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)). -hnd_gshift_zora.F:5074:24: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^~~~~~~~~~~ -Warning: 'val_ov_coul' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:5074:36: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^~~~~~~~~~~ -Warning: 'val_ov_exch' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:5074:48: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^~~~~~~~~~~ -Warning: 'val_ov_nojk' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:5075:24: - - 5075 | & val_ov_1e,val_ov_eSji - | ^~~~~~~~~ -Warning: 'val_ov_1e' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:2125:72: - - 2125 | & natoms,oskel) - | ^ -Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:2058:21: - - 2058 | & l_xyz,k_xyz ! dummy variables - | ^~~~~ -note: 'k_xyz' was declared here -hnd_gshift_zora.F:4939:72: - - 4939 | & natoms,oskel) - | ^ -Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:4881:21: - - 4881 | & l_xyz,k_xyz ! dummy variables - | ^~~~~ -note: 'k_xyz' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/property' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/property' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libproperty.lock @@ -68090,29 +68126,18 @@ Making libraries in solvation make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/solvation' Compiling mnsol_mem.F... -Compiling mnsol_interface.F... +Compiling mnsol.F... Compiling solv_data.F... +Compiling mnsol_interface.F... Compiling cosmo_smd_output.F... -Compiling mnsol.F... Compiling cosmo_vem_output.F... Compiling cosmo_lebedev.F... Compiling cosmo_fibonacci.F... Compiling hnd_cosmo_lib.F... -mnsol_interface.F:62:58: - - 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) - | 2 -...... - 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling hnd_coschg.F... Compiling cosmo_input.F... Compiling cosmo_initialize.F... Compiling cosmo_tidy.F... -Compiling cosmo_def_radii.F... -Compiling cosmo_charges.F... -Compiling gepol_lib.F... mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) @@ -68173,6 +68198,19 @@ 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) +Compiling cosmo_def_radii.F... +Compiling cosmo_charges.F... +Compiling gepol_lib.F... +Compiling grad_hnd_cos.F... +mnsol_interface.F:62:58: + + 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) + | 2 +...... + 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling cosmo_thomson.F... cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -68181,16 +68219,6 @@ 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cosmo_input.F:188:51: - - 184 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 188 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling grad_hnd_cos.F... -Compiling cosmo_thomson.F... cosmo_charges.F:107:55: 86 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) @@ -68199,6 +68227,14 @@ 107 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cosmo_input.F:188:51: + + 184 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 188 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -68231,6 +68267,14 @@ 480 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grad_hnd_cos.F:197:23: + + 188 | $ dbl_mb(k_rad)) + | 2 +...... + 197 | $ int_mb(k_efciat))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_coschg.F:640:43: 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -68295,14 +68339,6 @@ 1690 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grad_hnd_cos.F:197:23: - - 188 | $ dbl_mb(k_rad)) - | 2 -...... - 197 | $ int_mb(k_efciat))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -68366,14 +68402,6 @@ Compiling nwpw_vectors_input.F... Making all in nwpwlib make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib' -nwpw_default.F:165:54: - - 151 | > frac_coord) - | 2 -...... - 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). nwpw_vectors_input.F:243:51: 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -68390,6 +68418,14 @@ 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.)) @@ -68732,13 +68768,21 @@ Making all in D1dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/D1dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/D1dB' -Compiling D1dB.F... Compiling Dne.F... Compiling Dnex.F... Compiling skew.F... -Compiling Dne_omp.F... +Compiling D1dB.F... Compiling D1dB-mpi.F... +Compiling Dne_omp.F... Compiling D1dBs-mpi.F... +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_omp.F:595:19: 428 | > A(shift2), n, @@ -68755,14 +68799,6 @@ 598 | > Aout(shift+mstart),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D1dBs-mpi.F:142:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dB-mpi.F:85:27: 37 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -69011,14 +69047,18 @@ Compiling D3dB-new.F... Compiling D3dBs-new.F... Compiling generate_map_indexes.F... +Compiling hilbert.c... Compiling hcurve.c... Compiling olist.c... -Compiling hilbert.c... Compiling trans.F... +Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... Compiling D3dB-mpi.F... -Compiling D3dB_pfft.F... Compiling D3dBs-mpi.F... +hcurve.c: In function 'hcurve_map_': +hcurve.c:180:11: warning: old-style function definition [-Wold-style-definition] + 180 | void FATR hcurve_map_(sizex_ptr,sizey_ptr,map) + | ^~~~~~~~~~~ olist.c: In function 'create_olist': olist.c:13:9: warning: old-style function definition [-Wold-style-definition] 13 | void create_olist(olist,size) @@ -69039,10 +69079,6 @@ olist.c:64:9: warning: old-style function definition [-Wold-style-definition] 64 | void print_olist(olist) | ^~~~~~~~~~~ -hcurve.c: In function 'hcurve_map_': -hcurve.c:180:11: warning: old-style function definition [-Wold-style-definition] - 180 | void FATR hcurve_map_(sizex_ptr,sizey_ptr,map) - | ^~~~~~~~~~~ hilbert.c: In function 'hilbert2d_map_': hilbert.c:37:11: warning: old-style function definition [-Wold-style-definition] 37 | void FATR hilbert2d_map_(sizex_ptr,sizey_ptr,map) @@ -69158,70 +69194,6 @@ 1028 | call scfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:24: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:31: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:27: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:34: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:27: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:34: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:24: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:31: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB_pfft.F:4018:35: 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) @@ -69294,6 +69266,70 @@ 3828 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dBs_pfft.F:972:24: + + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 +...... + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:972:31: + + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 +...... + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:27: + + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 +...... + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:34: + + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 +...... + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:27: + + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 +...... + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:34: + + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 +...... + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:24: + + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 +...... + 1987 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:31: + + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 +...... + 1987 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB-new.F:1018:61: 992 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -69807,8 +69843,8 @@ Making all in K1dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/K1dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/K1dB' -Compiling K1dB.F... Compiling K1dB-mpi.F... +Compiling K1dB.F... K1dB-mpi.F:73:27: 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -70060,8 +70096,8 @@ Making all in DMatrix make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/DMatrix' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/DMatrix' -Compiling DMatrix.F... Compiling DMatrix-mpi.F... +Compiling DMatrix.F... DMatrix-mpi.F:1626:26: 1268 | call MPI_Bcast(work2,stupid_msglen,stupid_double, @@ -70259,11 +70295,11 @@ Compiling dgemm_omp.F... Compiling dgamm_omp.F... Compiling saxpy_omp.F... -Compiling dscal_omp.F... Compiling daxpy_omp.F... -Compiling ffm_multiply_omp_group.F... +Compiling dscal_omp.F... Compiling zscal_omp.F... Compiling zgemm_omp.F... +Compiling ffm_multiply_omp_group.F... Compiling sgemm_omp.F... Compiling ffw_multiply_omp_group.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/TMatrix' @@ -70281,8 +70317,8 @@ Compiling psi_get_ne.F... Compiling psi_get_version.F... Compiling psi_get_header.F... -Compiling cpsi_get_header.F... Compiling rho_check_header.F... +Compiling cpsi_get_header.F... Compiling get_psp_type.F... psi_get_header.F:53:25: @@ -70347,6 +70383,52 @@ 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:45:22: + + 44 | call iread(4,version,1) + | 2 + 45 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:48:22: + + 44 | call iread(4,version,1) + | 2 +...... + 48 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:58:25: + + 57 | call iread(4,version,1) + | 2 + 58 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:57:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 56 | msglen = 3 + 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:63:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:80:52: + + 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:53:22: 52 | call iread(4,version,1) @@ -70474,52 +70556,6 @@ 383 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:45:22: - - 44 | call iread(4,version,1) - | 2 - 45 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:48:22: - - 44 | call iread(4,version,1) - | 2 -...... - 48 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:57:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 56 | msglen = 3 - 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:63:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:58:25: - - 57 | call iread(4,version,1) - | 2 - 58 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:80:52: - - 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) control.F:5103:26: 5103 | > dbl_mb(kvs(1))) @@ -70670,8 +70706,8 @@ 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... @@ -70694,22 +70730,6 @@ 1165 | call ycopy(6*n2ft3d,0.0d0,0,xs,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_balance.F:457:24: - - 390 | > A(indx), - | 2 -...... - 457 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_balance.F:475:24: - - 408 | > A(indx), - | 2 -...... - 475 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lattice.f:1435:26: 1029 | call ycopy(9,unitg,1,ub,1) @@ -70750,6 +70770,22 @@ 501 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). +c_balance.F:457:24: + + 390 | > A(indx), + | 2 +...... + 457 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_balance.F:475:24: + + 408 | > A(indx), + | 2 +...... + 475 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -70855,8 +70891,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/io' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/io' Compiling compressed_io.c... -Compiling nwpw_message.F... Compiling second.F... +Compiling nwpw_message.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/io' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/io' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -70867,10 +70903,9 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/io' Making all in ion make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/ion' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/ion' Making all in shake +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/ion/shake' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... Compiling incell1.f... @@ -70878,8 +70913,9 @@ Compiling incell3.f... Compiling unfold.f... Compiling xyz.F... -Compiling ion.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling katm_list.F... +Compiling ion.F... Compiling fcoord.f... Compiling seperate_molpsp.F... Compiling seperate_pointcharge.F... @@ -71071,8 +71107,8 @@ Compiling shake_chain3.F... Compiling shake_bonddiff.F... Compiling shake_analysis.F... -Compiling pspw_molecule.c... Compiling molecular.F... +Compiling pspw_molecule.c... Compiling pspw_atom.c... Compiling pspw_bond.c... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/ion/shake' @@ -71101,12 +71137,12 @@ Compiling psp_generator_input.F... Compiling pspsolve.c... Compiling hgh_parse.c... -Compiling teter_parse.c... Compiling cpi_parse.c... -Compiling qmmm_parse.c... Compiling carter_parse.c... -Compiling get_word.c... +Compiling teter_parse.c... +Compiling qmmm_parse.c... Compiling name.c... +Compiling get_word.c... Compiling loggrid.c... Compiling pred_cor.c... Compiling spline.c... @@ -71135,24 +71171,14 @@ hgh_parse.c:25:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 25 | int lmax_out,locp_out; | ^~~~~~~~ -qmmm_parse.c: In function 'qmmm_parse_': -qmmm_parse.c:52:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 52 | int argc; - | ^~~~ -qmmm_parse.c:45:41: warning: unused variable 's_sigma' [-Wunused-variable] - 45 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ -teter_parse.c: In function 'teter_parse_': -teter_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 60 | int argc; - | ^~~~ -teter_parse.c:49:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 49 | double r0,xx; - | ^~ get_word.c: In function 'get_line': get_word.c:23:5: warning: old-style function definition [-Wold-style-definition] 23 | int get_line(stream,line,maxlen) | ^~~~~~~~ +get_word.c: In function 'to_eoln': +get_word.c:43:5: warning: old-style function definition [-Wold-style-definition] + 43 | int to_eoln(stream) + | ^~~~~~~ In file included from pspsolve.c:16: rpspsolve.c: In function 'rpspsolve_': rpspsolve.c:49:9: warning: unused variable 'soutfile' [-Wunused-variable] @@ -71167,22 +71193,74 @@ rpspsolve.c:31:7: warning: unused variable 'i' [-Wunused-variable] 31 | int i, j, k, l, p, Nlinear, Nvalence; | ^ -get_word.c: In function 'to_eoln': -get_word.c:43:5: warning: old-style function definition [-Wold-style-definition] - 43 | int to_eoln(stream) - | ^~~~~~~ -cpi_parse.c: In function 'cpi_parse_': -cpi_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 60 | int argc,value; +carter_parse.c: In function 'carter_parse_': +carter_parse.c:62:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 62 | int argc; | ^~~~ -cpi_parse.c: In function 'cpi_Spline': -cpi_parse.c:400:6: warning: old-style function definition [-Wold-style-definition] - 400 | void cpi_Spline(x,y,n,yp1,ypn,y2,u) - | ^~~~~~~~~~ -cpi_parse.c: In function 'cpi_Splint': -cpi_parse.c:460:9: warning: old-style function definition [-Wold-style-definition] - 460 | double cpi_Splint(xa,ya,y2a,n,nx,x) - | ^~~~~~~~~~ +carter_parse.c:54:35: warning: unused variable 'e999' [-Wunused-variable] + 54 | double r2well,rcore[10],e99,e999; + | ^~~~ +carter_parse.c:54:31: warning: unused variable 'e99' [-Wunused-variable] + 54 | double r2well,rcore[10],e99,e999; + | ^~~ +carter_parse.c:52:14: warning: unused variable 'n' [-Wunused-variable] + 52 | int n[10]; + | ^ +carter_parse.c:51:17: warning: unused variable 'xx' [-Wunused-variable] + 51 | double r0,xx; + | ^~ +carter_parse.c:51:14: warning: unused variable 'r0' [-Wunused-variable] + 51 | double r0,xx; + | ^~ +carter_parse.c:50:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] + 50 | int lmax,locp,lmaxp; + | ^~~~~ +carter_parse.c:48:22: warning: unused variable 'rmax' [-Wunused-variable] + 48 | double drl=0.0,rmax; + | ^~~~ +carter_parse.c:47:7: warning: unused variable 'pspl' [-Wunused-variable] + 47 | **pspl; + | ^~~~ +carter_parse.c:46:7: warning: unused variable 'psil' [-Wunused-variable] + 46 | **psil, + | ^~~~ +carter_parse.c:45:66: warning: unused variable 'sc_drhol' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~~~~~~ +carter_parse.c:45:56: warning: unused variable 'sc_drho' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~~~~~ +carter_parse.c:45:46: warning: unused variable 'sc_rhol' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~~~~~ +carter_parse.c:45:37: warning: unused variable 'sc_rho' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~~~~ +carter_parse.c:45:30: warning: unused variable 'tmp2' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~~ +carter_parse.c:45:24: warning: unused variable 'tmp' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~ +carter_parse.c:45:19: warning: unused variable 'rl' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~ +carter_parse.c:42:18: warning: unused variable 'l' [-Wunused-variable] + 42 | int i,k,l,p,p1; + | ^ +carter_parse.c:41:15: warning: unused variable 'nl' [-Wunused-variable] + 41 | int *nl; + | ^~ +carter_parse.c:39:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] + 39 | double over_fourpi; + | ^~~~~~~~~~~ +qmmm_parse.c: In function 'qmmm_parse_': +qmmm_parse.c:52:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 52 | int argc; + | ^~~~ +qmmm_parse.c:45:41: warning: unused variable 's_sigma' [-Wunused-variable] + 45 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; + | ^~~~~~~ pred_cor.c: In function 'Predictor_In': pred_cor.c:40:9: warning: old-style function definition [-Wold-style-definition] 40 | double Predictor_In(i,y,f) @@ -71207,6 +71285,25 @@ pred_cor.c:252:9: warning: old-style function definition [-Wold-style-definition] 252 | double Derivative7_1(i,f) | ^~~~~~~~~~~~~ +cpi_parse.c: In function 'cpi_parse_': +cpi_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 60 | int argc,value; + | ^~~~ +cpi_parse.c: In function 'cpi_Spline': +cpi_parse.c:400:6: warning: old-style function definition [-Wold-style-definition] + 400 | void cpi_Spline(x,y,n,yp1,ypn,y2,u) + | ^~~~~~~~~~ +cpi_parse.c: In function 'cpi_Splint': +cpi_parse.c:460:9: warning: old-style function definition [-Wold-style-definition] + 460 | double cpi_Splint(xa,ya,y2a,n,nx,x) + | ^~~~~~~~~~ +get_word.c: In function 'get_line': +get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] + 33 | if (c=='\n') + | ^ +get_word.c:28:11: note: 'c' was declared here + 28 | int c,i; + | ^ pred_cor.c: In function 'Derivative7_2': pred_cor.c:283:9: warning: old-style function definition [-Wold-style-definition] 283 | double Derivative7_2(i,f) @@ -71236,9 +71333,13 @@ 473 | double Laplacian7_4(i,f) | ^~~~~~~~~~~~ pred_cor.c: In function 'Derivative5_1': +loggrid.c: In function 'init_LogGrid': pred_cor.c:506:9: warning: old-style function definition [-Wold-style-definition] 506 | double Derivative5_1(i,f) | ^~~~~~~~~~~~~ +loggrid.c:65:7: warning: old-style function definition [-Wold-style-definition] + 65 | void init_LogGrid(Z) + | ^~~~~~~~~~~~ pred_cor.c: In function 'Derivative5_2': pred_cor.c:538:9: warning: old-style function definition [-Wold-style-definition] 538 | double Derivative5_2(i,f) @@ -71247,96 +71348,11 @@ pred_cor.c:575:9: warning: old-style function definition [-Wold-style-definition] 575 | double Derivative5_3(i,f) | ^~~~~~~~~~~~~ +loggrid.c: In function 'dealloc_LogGrid': pred_cor.c: In function 'Derivative5_4': pred_cor.c:608:9: warning: old-style function definition [-Wold-style-definition] 608 | double Derivative5_4(i,f) | ^~~~~~~~~~~~~ -pred_cor.c: In function 'Derivative5_5': -pred_cor.c:641:9: warning: old-style function definition [-Wold-style-definition] - 641 | double Derivative5_5(i,f) - | ^~~~~~~~~~~~~ -spline.c: In function 'Spline': -spline.c:73:6: warning: old-style function definition [-Wold-style-definition] - 73 | void Spline(x,y,n,yp1,ypn,y2) - | ^~~~~~ -spline.c: In function 'Splint': -spline.c:135:9: warning: old-style function definition [-Wold-style-definition] - 135 | double Splint(xa,ya,y2a,n,nx,x) - | ^~~~~~ -spline.c: In function 'Log_to_Linear': -spline.c:189:9: warning: old-style function definition [-Wold-style-definition] - 189 | void Log_to_Linear(ulog,rl,ulin) - | ^~~~~~~~~~~~~ -spline.c: In function 'Log_to_Linear_zero': -spline.c:232:9: warning: old-style function definition [-Wold-style-definition] - 232 | void Log_to_Linear_zero(ulog,rl,ulin) - | ^~~~~~~~~~~~~~~~~~ -carter_parse.c: In function 'carter_parse_': -carter_parse.c:62:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 62 | int argc; - | ^~~~ -carter_parse.c:54:35: warning: unused variable 'e999' [-Wunused-variable] - 54 | double r2well,rcore[10],e99,e999; - | ^~~~ -carter_parse.c:54:31: warning: unused variable 'e99' [-Wunused-variable] - 54 | double r2well,rcore[10],e99,e999; - | ^~~ -carter_parse.c:52:14: warning: unused variable 'n' [-Wunused-variable] - 52 | int n[10]; - | ^ -carter_parse.c:51:17: warning: unused variable 'xx' [-Wunused-variable] - 51 | double r0,xx; - | ^~ -carter_parse.c:51:14: warning: unused variable 'r0' [-Wunused-variable] - 51 | double r0,xx; - | ^~ -carter_parse.c:50:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] - 50 | int lmax,locp,lmaxp; - | ^~~~~ -carter_parse.c:48:22: warning: unused variable 'rmax' [-Wunused-variable] - 48 | double drl=0.0,rmax; - | ^~~~ -carter_parse.c:47:7: warning: unused variable 'pspl' [-Wunused-variable] - 47 | **pspl; - | ^~~~ -carter_parse.c:46:7: warning: unused variable 'psil' [-Wunused-variable] - 46 | **psil, - | ^~~~ -carter_parse.c:45:66: warning: unused variable 'sc_drhol' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~~~ -carter_parse.c:45:56: warning: unused variable 'sc_drho' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~~ -carter_parse.c:45:46: warning: unused variable 'sc_rhol' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~~ -carter_parse.c:45:37: warning: unused variable 'sc_rho' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~ -carter_parse.c:45:30: warning: unused variable 'tmp2' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~ -carter_parse.c:45:24: warning: unused variable 'tmp' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~ -carter_parse.c:45:19: warning: unused variable 'rl' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~ -carter_parse.c:42:18: warning: unused variable 'l' [-Wunused-variable] - 42 | int i,k,l,p,p1; - | ^ -carter_parse.c:41:15: warning: unused variable 'nl' [-Wunused-variable] - 41 | int *nl; - | ^~ -carter_parse.c:39:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] - 39 | double over_fourpi; - | ^~~~~~~~~~~ -loggrid.c: In function 'init_LogGrid': -loggrid.c:65:7: warning: old-style function definition [-Wold-style-definition] - 65 | void init_LogGrid(Z) - | ^~~~~~~~~~~~ -loggrid.c: In function 'dealloc_LogGrid': loggrid.c:136:7: warning: old-style function definition [-Wold-style-definition] 136 | void dealloc_LogGrid(grid) | ^~~~~~~~~~~~~~~ @@ -71344,6 +71360,10 @@ loggrid.c:170:6: warning: old-style function definition [-Wold-style-definition] 170 | int index_r_LogGrid(r) | ^~~~~~~~~~~~~~~ +pred_cor.c: In function 'Derivative5_5': +pred_cor.c:641:9: warning: old-style function definition [-Wold-style-definition] + 641 | double Derivative5_5(i,f) + | ^~~~~~~~~~~~~ loggrid.c: In function 'Integrate_LogGrid': loggrid.c:242:9: warning: old-style function definition [-Wold-style-definition] 242 | double Integrate_LogGrid(f) @@ -71368,15 +71388,32 @@ loggrid.c:408:9: warning: old-style function definition [-Wold-style-definition] 408 | void Derivative_LogGrid(f,df) | ^~~~~~~~~~~~~~~~~~ -get_word.c: In function 'get_line': -get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] - 33 | if (c=='\n') - | ^ -get_word.c:28:11: note: 'c' was declared here - 28 | int c,i; - | ^ Compiling grids.c... +teter_parse.c: In function 'teter_parse_': +teter_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 60 | int argc; + | ^~~~ +teter_parse.c:49:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 49 | double r0,xx; + | ^~ +spline.c: In function 'Spline': +spline.c:73:6: warning: old-style function definition [-Wold-style-definition] + 73 | void Spline(x,y,n,yp1,ypn,y2) + | ^~~~~~ +spline.c: In function 'Splint': +spline.c:135:9: warning: old-style function definition [-Wold-style-definition] + 135 | double Splint(xa,ya,y2a,n,nx,x) + | ^~~~~~ +spline.c: In function 'Log_to_Linear': +spline.c:189:9: warning: old-style function definition [-Wold-style-definition] + 189 | void Log_to_Linear(ulog,rl,ulin) + | ^~~~~~~~~~~~~ +spline.c: In function 'Log_to_Linear_zero': +spline.c:232:9: warning: old-style function definition [-Wold-style-definition] + 232 | void Log_to_Linear_zero(ulog,rl,ulin) + | ^~~~~~~~~~~~~~~~~~ grids.c: In function 'init_Grids': +Compiling atom.c... grids.c:40:9: warning: old-style function definition [-Wold-style-definition] 40 | void init_Grids(Np) | ^~~~~~~~~~ @@ -71393,21 +71430,7 @@ | | | | | double * | long unsigned int -Compiling atom.c... Compiling schrodin.c... -Compiling pauli.c... -schrodin.c: In function 'R_Schrodinger': -schrodin.c:31:6: warning: old-style function definition [-Wold-style-definition] - 31 | void R_Schrodinger(n,l,v,mch,Eig,u,uprime) - | ^~~~~~~~~~~~~ -schrodin.c: In function 'R_Schrodinger_Fixed_E': -schrodin.c:277:6: warning: old-style function definition [-Wold-style-definition] - 277 | void R_Schrodinger_Fixed_E(n,l,v,match,E,u,uprime) - | ^~~~~~~~~~~~~~~~~~~~~ -schrodin.c: In function 'R_Schrodinger_Fixed_Logderiv': -schrodin.c:377:6: warning: old-style function definition [-Wold-style-definition] - 377 | void R_Schrodinger_Fixed_Logderiv(n,l,v,match,u_logderiv,Eig,u,uprime) - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ atom.c: In function 'Thomas_Fermi': atom.c:278:1: warning: old-style function definition [-Wold-style-definition] 278 | Thomas_Fermi (Z, Vtmp) @@ -71428,6 +71451,22 @@ atom.c:723:1: warning: old-style function definition [-Wold-style-definition] 723 | set_Solver_Atom (solver) | ^~~~~~~~~~~~~~~ +Compiling pauli.c... +schrodin.c: In function 'R_Schrodinger': +Compiling dirac.c... +schrodin.c:31:6: warning: old-style function definition [-Wold-style-definition] + 31 | void R_Schrodinger(n,l,v,mch,Eig,u,uprime) + | ^~~~~~~~~~~~~ +schrodin.c: In function 'R_Schrodinger_Fixed_E': +schrodin.c:277:6: warning: old-style function definition [-Wold-style-definition] + 277 | void R_Schrodinger_Fixed_E(n,l,v,match,E,u,uprime) + | ^~~~~~~~~~~~~~~~~~~~~ +schrodin.c: In function 'R_Schrodinger_Fixed_Logderiv': +schrodin.c:377:6: warning: old-style function definition [-Wold-style-definition] + 377 | void R_Schrodinger_Fixed_Logderiv(n,l,v,match,u_logderiv,Eig,u,uprime) + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling zora.c... +Compiling dft.c... pauli.c: In function 'R_Pauli': pauli.c:31:6: warning: old-style function definition [-Wold-style-definition] 31 | void R_Pauli(n,l,Z,v,mch,Eig,u,uprime) @@ -71439,7 +71478,6 @@ pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, | ^~~~ -Compiling dirac.c... dirac.c: In function 'R_Dirac': dirac.c:114:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 114 | Derivative_LogGrid (v, dv); @@ -71480,8 +71518,6 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -Compiling zora.c... -Compiling dft.c... zora.c: In function 'R_ZORA': zora.c:116:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 116 | Derivative_LogGrid (v, dv); @@ -71503,24 +71539,15 @@ 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 hartree.c... dft.c: In function 'R_Screening_Cut': dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] 140 | int k,NN,n0,n1=0; | ^~ +Compiling hartree.c... hartree.c: In function 'R_Hartree': hartree.c:33:9: warning: old-style function definition [-Wold-style-definition] 33 | double R_Hartree(n,charge,Vh) | ^~~~~~~~~ -Compiling dirac_exchange.c... -dirac_exchange.c: In function 'set_Dirac_alpha': -dirac_exchange.c:24:6: warning: old-style function definition [-Wold-style-definition] - 24 | void set_Dirac_alpha(aa) - | ^~~~~~~~~~~~~~~ -dirac_exchange.c: In function 'R_Dirac_Exchange': -dirac_exchange.c:59:7: warning: old-style function definition [-Wold-style-definition] - 59 | void R_Dirac_Exchange(rho,Vx,Ex,Px) - | ^~~~~~~~~~~~~~~~ dft.c:150:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 150 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -71533,23 +71560,27 @@ 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... +dirac_exchange.c: In function 'set_Dirac_alpha': +perdew_wang.c: In function 'R_Perdew_Wang': +dirac_exchange.c:24:6: warning: old-style function definition [-Wold-style-definition] + 24 | void set_Dirac_alpha(aa) + | ^~~~~~~~~~~~~~~ +dirac_exchange.c: In function 'R_Dirac_Exchange': +dirac_exchange.c:59:7: warning: old-style function definition [-Wold-style-definition] + 59 | void R_Dirac_Exchange(rho,Vx,Ex,Px) + | ^~~~~~~~~~~~~~~~ +perdew_wang.c:36:7: warning: old-style function definition [-Wold-style-definition] + 36 | void R_Perdew_Wang(rho,Vc_out,Ec_out,Pc_out) + | ^~~~~~~~~~~~~ +perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] + 46 | double sevensixth; + | ^~~~~~~~~~ +perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 45 | double onesixth; + | ^~~~~~~~ Compiling perdew_zunger.c... -Compiling vosko.c... -Compiling pbe_exchange.c... -vosko.c: In function 'R_Vosko': -vosko.c:77:7: warning: old-style function definition [-Wold-style-definition] - 77 | void R_Vosko(rho,Vc,Ec,Pc) - | ^~~~~~~ -vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] - 86 | double two_to_onethird; - | ^~~~~~~~~~~~~~~ -vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~ -vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~~ perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:47:7: warning: old-style function definition [-Wold-style-definition] 47 | void R_Perdew_Zunger(rho,Vc,Ec,Pc) @@ -71563,17 +71594,8 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -perdew_wang.c: In function 'R_Perdew_Wang': -perdew_wang.c:36:7: warning: old-style function definition [-Wold-style-definition] - 36 | void R_Perdew_Wang(rho,Vc_out,Ec_out,Pc_out) - | ^~~~~~~~~~~~~ -perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 46 | double sevensixth; - | ^~~~~~~~~~ -perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 45 | double onesixth; - | ^~~~~~~~ -Compiling pbe_correlation.c... +Compiling vosko.c... +Compiling pbe_exchange.c... pbe_exchange.c: In function 'R_PBE96_Exchange': pbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] 32 | void R_PBE96_Exchange(rho,Vx,Ex,Px) @@ -71581,6 +71603,30 @@ pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ +vosko.c: In function 'R_Vosko': +vosko.c:77:7: warning: old-style function definition [-Wold-style-definition] + 77 | void R_Vosko(rho,Vc,Ec,Pc) + | ^~~~~~~ +vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] + 86 | double two_to_onethird; + | ^~~~~~~~~~~~~~~ +vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~ +vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~~ +Compiling pbe_correlation.c... +Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... +Compiling becke_exchange.c... +schrodin.c: In function 'R_Schrodinger': +schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] + 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:39:7: warning: old-style function definition [-Wold-style-definition] 39 | void R_PBE96_Correlation(rho,Vc_out,Ec_out,Pc_out) @@ -71591,8 +71637,6 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -Compiling revpbe_exchange.c... -Compiling revpbe_correlation.c... revpbe_exchange.c: In function 'R_revPBE_Exchange': revpbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] 32 | void R_revPBE_Exchange(rho,Vx,Ex,Px) @@ -71610,16 +71654,6 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ -Compiling becke_exchange.c... -Compiling lyp_correlation.c... -Compiling hamann.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:19:6: warning: old-style function definition [-Wold-style-definition] 19 | void R_Becke_Exchange(rho,Vx,Ex,Px) @@ -71657,14 +71691,8 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -hamann.c: In function 'Suggested_Param_Hamann': -hamann.c:45:9: warning: old-style function definition [-Wold-style-definition] - 45 | void Suggested_Param_Hamann(num_states_psp,n_psp,l_psp, - | ^~~~~~~~~~~~~~~~~~~~~~ -hamann.c: In function 'solve_Hamann': -hamann.c:163:9: warning: old-style function definition [-Wold-style-definition] - 163 | void solve_Hamann(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, - | ^~~~~~~~~~~~ +Compiling lyp_correlation.c... +Compiling hamann.c... lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:16:7: warning: old-style function definition [-Wold-style-definition] 16 | void R_LYP_Correlation(rho,Vc,Ec,Pc) @@ -71675,7 +71703,22 @@ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ +hamann.c: In function 'Suggested_Param_Hamann': +hamann.c:45:9: warning: old-style function definition [-Wold-style-definition] + 45 | void Suggested_Param_Hamann(num_states_psp,n_psp,l_psp, + | ^~~~~~~~~~~~~~~~~~~~~~ +hamann.c: In function 'solve_Hamann': +hamann.c:163:9: warning: old-style function definition [-Wold-style-definition] + 163 | void solve_Hamann(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, + | ^~~~~~~~~~~~ Compiling troullier.c... +Compiling xpansion.c... +Compiling gaussj.c... +pspsolve.c: In function 'pspsolve_': +pspsolve.c:40:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] + 40 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; + | ^~~~~~~~~~ +Compiling vanderbilt.c... troullier.c: In function 'Suggested_Param_Troullier': troullier.c:46:9: warning: old-style function definition [-Wold-style-definition] 46 | void Suggested_Param_Troullier(num_states_psp,n_psp,l_psp, @@ -71687,28 +71730,7 @@ 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... -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 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; - | ^~~~ +Compiling xpansion2.c... vanderbilt.c: In function 'Suggested_Param_Vanderbilt': vanderbilt.c:46:9: warning: old-style function definition [-Wold-style-definition] 46 | void Suggested_Param_Vanderbilt(num_states_psp,n_psp,l_psp, @@ -71720,7 +71742,6 @@ vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; | ^~~~~ -Compiling xpansion2.c... xpansion2.c: In function 'dp_xpansion2': xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; @@ -71737,10 +71758,6 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -pspsolve.c: In function 'pspsolve_': -pspsolve.c:40:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] - 40 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; - | ^~~~~~~~~~ Compiling psp1d.c... psp1d.c: In function 'print_Psp': psp1d.c:606:9: warning: old-style function definition [-Wold-style-definition] @@ -71750,37 +71767,42 @@ psp1d.c:681:6: warning: old-style function definition [-Wold-style-definition] 681 | void set_Solver_Psp(solver) | ^~~~~~~~~~~~~~ +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, + | ^~~~~~~~~ +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 generate_rho_semicore.c... -Compiling debug.c... generate_rho_semicore.c: In function 'generate_rho_semicore': generate_rho_semicore.c:23:7: warning: old-style function definition [-Wold-style-definition] 23 | void generate_rho_semicore(semicore_type,rho_core,r_semicore,rho_semicore) | ^~~~~~~~~~~~~~~~~~~~~ Compiling rhamann.c... -Compiling rtroullier.c... +Compiling debug.c... rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ +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; | ^~~~~ -xpansion.c: In function 'get_c0_c10': -xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] - 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); - | ~~~~~~^~~~~~~ -xpansion.c:281:12: note: 'ddelta' was declared here - 281 | double ddelta; - | ^~~~~~ -Compiling rpsp.c... -xpansion.c: In function 'get_c0_c12': -xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] - 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); - | ~~~~~~^~~~~~~ -xpansion.c:376:12: note: 'ddelta' was declared here - 376 | double ddelta; - | ^~~~~~ Making all in paw_atom make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' rpsp.c: In function 'init_RelPsp': @@ -71804,6 +71826,20 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +xpansion.c: In function 'get_c0_c10': +xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] + 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); + | ~~~~~~^~~~~~~ +xpansion.c:281:12: note: 'ddelta' was declared here + 281 | double ddelta; + | ^~~~~~ +xpansion.c: In function 'get_c0_c12': +xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] + 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); + | ~~~~~~^~~~~~~ +xpansion.c:376:12: note: 'ddelta' was declared here + 376 | double ddelta; + | ^~~~~~ 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); @@ -71817,20 +71853,45 @@ Compiling paw_basis.c... Compiling paw_scattering.c... Compiling paw_schrodin.c... +Compiling paw_orbitals.c... Compiling paw_pauli.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... -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; +Compiling paw_dirac_exchange.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_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; | ^~~~~ -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_pauli.c: In function 'paw_R_Pauli': +paw_pauli.c:37:5: warning: old-style function definition [-Wold-style-definition] + 37 | int paw_R_Pauli(n,l,Z,v,Eig,u,uprime) + | ^~~~~~~~~~~ +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': +paw_pauli.c:345:5: warning: old-style function definition [-Wold-style-definition] + 345 | int paw_R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) + | ^~~~~~~~~~~~~~~~~~~ +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ +paw_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:76:11: warning: unused variable 'full_filename' [-Wunused-variable] @@ -71920,6 +71981,10 @@ paw_atom_driver.c:46:56: warning: unused variable 'sc_drho' [-Wunused-variable] 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ +paw_atom.c: In function 'paw_init_paw_atom': +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ paw_atom_driver.c:46:46: warning: unused variable 'sc_rhol' [-Wunused-variable] 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ @@ -71986,39 +72051,9 @@ paw_atom_driver.c:35:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 35 | int lmax_out,locp_out; | ^~~~~~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ -paw_basis.c: In function 'paw_init_paw_basis': -paw_pauli.c: In function 'paw_R_Pauli': -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_pauli.c:37:5: warning: old-style function definition [-Wold-style-definition] - 37 | int paw_R_Pauli(n,l,Z,v,Eig,u,uprime) - | ^~~~~~~~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:345:5: warning: old-style function definition [-Wold-style-definition] - 345 | int paw_R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) - | ^~~~~~~~~~~~~~~~~~~ -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ -paw_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_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_potential.c: In function 'paw_print_paw_potential_to_file': paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] @@ -72027,20 +72062,17 @@ paw_potential.c:647:9: note: call to 'fclose' here 647 | fclose(fp); | ^~~~~~~~~~ +Compiling paw_hartree.c... Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... Compiling paw_matrix_elements.c... -Compiling paw_pred_cor.c... Compiling paw_loggrid.c... +Compiling paw_pred_cor.c... Compiling paw_bisect.c... Compiling paw_error_function.c... Compiling paw_get_inverse.c... Compiling paw_my_constants.c... -Compiling paw_sdir.c... -Compiling paw_utilities.c... -Compiling paw_output.c... -Compiling paw_my_memory.c... paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -72069,6 +72101,10 @@ 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; @@ -72113,21 +72149,29 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/pseudopotential' Making all in utilities make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/utilities' -Making all in paw_utilities make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/utilities' +Making all in paw_utilities make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling nwpw_filefind.F... Compiling nwpw_scratch.F... +Compiling nwpw_filefind.F... Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... Compiling nwpw_interp.F... -Compiling cpmd_properties.F... Compiling kerker_G.F... +Compiling cpmd_properties.F... Compiling nwpw_rdf.F... Compiling pair_dist.F... -Compiling pair_dist2.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' +Compiling pair_dist2.F... +cpmd_properties.F:163:36: + + 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) + | 2 +...... + 163 | > mt_dbl,9,unita)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling pair_distab.F... Compiling auto_corr.F... pair_distab.F:61:43: @@ -72137,14 +72181,6 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cpmd_properties.F:163:36: - - 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) - | 2 -...... - 163 | > mt_dbl,9,unita)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... @@ -72157,10 +72193,10 @@ Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... -Compiling cpsi_data.F... Compiling cellgeometry.F... -Compiling butter.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... @@ -72175,9 +72211,10 @@ Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... -Compiling nwpw_talker.c... -Compiling nwpw_expression.F... Compiling nwpw_kbpp_ray.F... +Compiling nwpw_expression.F... +Compiling nwpw_talker.c... +Compiling nwpw_emachine.c... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -72186,8 +72223,12 @@ 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_emachine.c... Compiling BA_memory.F... +Compiling btdb.F... +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:36:19: warning: unused variable 'valread' [-Wunused-variable] + 36 | int sock = 0, valread; + | ^~~~~~~ nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -72212,11 +72253,6 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling btdb.F... -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:36:19: warning: unused variable 'valread' [-Wunused-variable] - 36 | int sock = 0, valread; - | ^~~~~~~ nwpw_talker.c: In function 'nwpw_listener_': nwpw_talker.c:170:11: warning: old-style function definition [-Wold-style-definition] 170 | void FATR nwpw_listener_ @@ -72248,15 +72284,15 @@ Compiling nwpw_cosmo.F... Compiling nwpw_born.F... Compiling nwpw_cdft.F... -nwpw_born.F:156:60: +Compiling nwpw_fftpack3d.F... +nwpw_cdft.F:65:32: - 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) - | 2 + 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) + | 2 ...... - 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) - | 1 + 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)). -Compiling nwpw_fftpack3d.F... nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -72265,6 +72301,62 @@ 246 | call dcffti(nz,tmp(tz)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:250:23: + + 54 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 2 +...... + 250 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:250:37: + + 54 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 2 +...... + 250 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:251:24: + + 55 | call dcfftb(nz,tmp,tmp(tz)) + | 2 +...... + 251 | call dcfftb(nz,tmp,tmp(tz)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:251:28: + + 55 | call dcfftb(nz,tmp,tmp(tz)) + | 2 +...... + 251 | call dcfftb(nz,tmp,tmp(tz)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:344:24: + + 175 | call dcfftf(ny,tmp,tmp(ty)) + | 2 +...... + 344 | call dcfftf(nx,tmp,tmp(tx)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:344:28: + + 175 | call dcfftf(ny,tmp,tmp(ty)) + | 2 +...... + 344 | call dcfftf(nx,tmp,tmp(tx)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_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)) @@ -72321,54 +72413,6 @@ 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_fftpack3d.F:250:23: - - 54 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 2 -...... - 250 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:250:37: - - 54 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 2 -...... - 250 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:251:24: - - 55 | call dcfftb(nz,tmp,tmp(tz)) - | 2 -...... - 251 | call dcfftb(nz,tmp,tmp(tz)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:251:28: - - 55 | call dcfftb(nz,tmp,tmp(tz)) - | 2 -...... - 251 | call dcfftb(nz,tmp,tmp(tz)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:344:24: - - 175 | call dcfftf(ny,tmp,tmp(ty)) - | 2 -...... - 344 | call dcfftf(nx,tmp,tmp(tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:344:28: - - 175 | call dcfftf(ny,tmp,tmp(ty)) - | 2 -...... - 344 | call dcfftf(nx,tmp,tmp(tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_cosmo.F:256:58: 254 | value = btdb_put(rtdb,'nwpw_cosmo:Qt',mt_log,1,(Qt.and.Qt0)) @@ -72377,17 +72421,9 @@ 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)). Compiling nwpw_gaunt.F... -Compiling nwpw_gintegrals3.F... Compiling nwpw_compcharge.F... +Compiling nwpw_gintegrals3.F... Compiling nwpw_xc.F... Compiling nwpw_vosko.F... Compiling nwpw_gga.F... @@ -72395,6 +72431,7 @@ Compiling nwpw_GaussBessel.F... Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -72416,7 +72453,6 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -73381,8 +73417,8 @@ Making all in TAMD make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/TAMD' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/TAMD' -Compiling tamd_input.F... Compiling tamd.F... +Compiling tamd_input.F... tamd_input.F:195:47: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -73719,6 +73755,14 @@ 1498 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tamd.F:66:51: + + 50 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) + | 2 +...... + 66 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,zfixed)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). tamd_input.F:1582:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -73743,6 +73787,14 @@ 1610 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tamd.F:734:57: + + 708 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) + | 2 +...... + 734 | > btdb_put(rtdb,rtdb_name,mt_dbl,nmeta,ztamd) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tamd_input.F:1612:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -73879,22 +73931,6 @@ 2194 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd.F:66:51: - - 50 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) - | 2 -...... - 66 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,zfixed)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tamd.F:734:57: - - 708 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) - | 2 -...... - 734 | > btdb_put(rtdb,rtdb_name,mt_dbl,nmeta,ztamd) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tamd.F:2357:72: 2357 | do i=1,ndim @@ -73940,6 +73976,7 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' 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) @@ -73980,17 +74017,6 @@ 452 | if (.not.btdb_get(rtdb,'md_xs:rmax',mt_dbl,1,rmax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling feff6Lib.F... -md_xs.F:271:13: - - 271 | if (mc_algorithm.eq.0) then - | ^ -Warning: 'mc_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -md_xs.F:39:55: - - 39 | integer seed,mc_napply,mc_ngroups,mc_group_size,mc_algorithm - | ^~~~~~~~~~~~ -note: 'mc_algorithm' was declared here feff6Lib.F:163:19: 163 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, @@ -74026,6 +74052,16 @@ 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:39:55: + + 39 | integer seed,mc_napply,mc_ngroups,mc_group_size,mc_algorithm + | ^~~~~~~~~~~~ +note: 'mc_algorithm' was declared here feff6Lib.F:11528:72: 11528 | fz1 = fzn+20.0d0*(fz3-fzn)*(blx-xbl+0.05d0) @@ -74065,8 +74101,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/nwpwxc' Compiling nwpwxc_block.F... Compiling nwpwxc_add.F... -Compiling nwpwxc_nwchem.F... Compiling nwpwxc_query.F... +Compiling nwpwxc_nwchem.F... Compiling nwpwxc_vdw3d.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/nwpwxc' nwpwxc_nwchem.F:256:33: @@ -74105,12 +74141,12 @@ Compiling nwpwxc_x_att.F... Compiling nwpwxc_x_b88.F... Compiling nwpwxc_x_bnl.F... -Compiling nwpwxc_x_campbe.F... +Compiling nwpwxc_x_camb88.F... Compiling nwpwxc_x_camlsd.F... +Compiling nwpwxc_x_campbe.F... Compiling nwpwxc_x_cams12.F... Compiling nwpwxc_x_dirac.F... Compiling nwpwxc_x_gill.F... -Compiling nwpwxc_x_camb88.F... Compiling nwpwxc_x_hse08.F... Compiling nwpwxc_x_ft97.F... Compiling nwpwxc_x_m05.F... @@ -74141,6 +74177,13 @@ Compiling nwpwxc_c_pkzb99.F... Compiling nwpwxc_c_tpss03.F... Compiling nwpwxc_c_vs98.F... +Compiling nwpwxc_c_lsda.F... +Compiling nwpwxc_c_vwn1.F... +Compiling nwpwxc_c_vwn1_rpa.F... +Compiling nwpwxc_c_vwn2.F... +Compiling nwpwxc_c_vwn3.F... +Compiling nwpwxc_c_vwn4.F... +Compiling nwpwxc_c_vwn5.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -74151,18 +74194,11 @@ 104 | double precision zeta, ccc | ^~~ note: 'ccc' was declared here -Compiling nwpwxc_c_lsda.F... -Compiling nwpwxc_c_vwn1.F... -Compiling nwpwxc_c_vwn1_rpa.F... -Compiling nwpwxc_c_vwn2.F... -Compiling nwpwxc_c_vwn3.F... -Compiling nwpwxc_c_vwn4.F... -Compiling nwpwxc_c_vwn5.F... Compiling nwpwxc_c_op.F... Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... -Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... +Compiling nwpwxc_vdw3c.F... Compiling nwpwxc_x_b97.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] @@ -74171,11 +74207,34 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ +Compiling nwpwxc_c_b97.F... +Compiling nwpwxc_xc_kt1.F... +Compiling nwpwxc_c_spbe.F... +Compiling nwpwxc_x_ssbD_1.F... +Compiling nwpwxc_c_perdew81.F... +Compiling nwpwxc_c_perdew86.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxc_vdw3c.F:3035:9: 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1~~~~~~~~~~~~~~~~~~~~~~ Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' +nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] + 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here + 552 | double Gec_a0_ra,Gec_a0_rara; + | ^~~~~~~~~ +nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] + 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here + 553 | double Gec_b0_rb,Gec_b0_rbrb; + | ^~~~~~~~~ nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -74192,10 +74251,6 @@ 612 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling nwpwxc_c_b97.F... -Compiling nwpwxc_xc_kt1.F... -Compiling nwpwxc_c_spbe.F... -Compiling nwpwxc_x_ssbD_1.F... nwpwxc_vdw3c.F:1311:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -74228,6 +74283,7 @@ 1738 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6ij,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling nwpwxc_x_pw91.F... nwpwxc_vdw3c.F:2381:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -74260,31 +74316,11 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_c_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... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh -nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] - 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here - 552 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ -nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] - 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here - 553 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... @@ -74492,24 +74528,17 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/psi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/psi' Compiling dipole.F... -Compiling orthocheck.f... Compiling dipole_efield.F... -Compiling psi.F... +Compiling orthocheck.f... Compiling psi_spin2.F... +Compiling psi.F... +Compiling geodesic2.F... Compiling geodesic.F... Compiling Grassman.F... -Compiling geodesic2.F... Compiling psi_dmatrix.F... Compiling psi_read.F... -Compiling rho_write.F... Compiling psi_write.F... -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_write.F... Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -74526,83 +74555,11 @@ 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_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: +rho_write.F:90:26: - 104 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 -...... - 586 | 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: @@ -74732,8 +74689,88 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:105:26: + + 104 | call iwrite(6,version,1) + | 2 + 105 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:108:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 108 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:264:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 264 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:267:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 267 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_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_write.F:425:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 425 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:428:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 428 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:583:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 583 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:586:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 586 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rho_read.F... Compiling v_psi_read.F... +Compiling v_psi_write.F... rho_read.F:82:25: 81 | call iread(5,version,1) @@ -74780,7 +74817,6 @@ 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_write.F... v_psi_write.F:101:26: 100 | call iwrite(6,version,1) @@ -74798,6 +74834,7 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_new.F... Compiling v_psi_new.F... +Compiling psi_history.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -74806,8 +74843,8 @@ 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling psi_history.F... Compiling psi_write_filename.F... +Compiling psi_read_filename.F... psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -74823,6 +74860,7 @@ 95 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling polarizability.F... psi_write_filename.F:243:26: 91 | call iwrite(6,version,1) @@ -74839,9 +74877,6 @@ 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_read_filename.F... -Compiling berry_phase_pol.F... -Compiling polarizability.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -74905,6 +74940,7 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... psi.F:5993:40: @@ -75222,6 +75258,14 @@ Compiling psi_H.F... Compiling psi_Hv4.F... Compiling electron.F... +psi_H.F:113:42: + + 107 | > dbl_mb(Hpsi_r(1))) + | 2 +...... + 113 | > 2*nfft3d,dcpl_mb(vall(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_Hv4.F:112:39: 104 | > dbl_mb(Hpsi_r(1))) @@ -75246,14 +75290,6 @@ 1020 | call D3dB_rr_Mul(1,dcpl_mb(vall(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_H.F:113:42: - - 107 | > dbl_mb(Hpsi_r(1))) - | 2 -...... - 113 | > 2*nfft3d,dcpl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_H.F:581:72: 581 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) @@ -75363,9 +75399,9 @@ Making all in coulomb make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/coulomb' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/coulomb' -Compiling coulomb.F... Compiling coulomb2.F... Compiling coulomb_screened.F... +Compiling coulomb.F... Compiling coulomb_screened_small.F... Compiling coulomb_filter.F... coulomb2.F:399:27: @@ -75376,6 +75412,34 @@ 399 | call D3dB_rc_fft3f(2,dcpl_mb(tmpx(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +coulomb_screened.F:83:32: + + 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) + | 2 + 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +coulomb_screened.F:801:72: + + 801 | call sub_coulomb_screened_init_print(dcpl_mb(tmp1(1)),rcut,pp) + | 1 +Warning: Type mismatch in argument 'vc' at (1); passed COMPLEX(8) to REAL(8) +coulomb_screened.F:1051:24: + + 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) + | 2 +...... + 1051 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +coulomb_screened.F:1080:32: + + 149 | call D3dB_r_SMul1(1,scal1,dcpl_mb(gk(1))) + | 2 +...... + 1080 | call D3dB_r_SMul1(1,scal1,dbl_mb(gr(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). coulomb_screened_small.F:83:32: 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) @@ -75423,34 +75487,6 @@ 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). -coulomb_screened.F:83:32: - - 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 - 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -coulomb_screened.F:801:72: - - 801 | call sub_coulomb_screened_init_print(dcpl_mb(tmp1(1)),rcut,pp) - | 1 -Warning: Type mismatch in argument 'vc' at (1); passed COMPLEX(8) to REAL(8) -coulomb_screened.F:1051:24: - - 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 -...... - 1051 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -coulomb_screened.F:1080:32: - - 149 | call D3dB_r_SMul1(1,scal1,dcpl_mb(gk(1))) - | 2 -...... - 1080 | call D3dB_r_SMul1(1,scal1,dbl_mb(gr(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/coulomb' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/coulomb' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpspw.lock @@ -75465,8 +75501,8 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... -Compiling v_dirac.F... Compiling v_exc.F... +Compiling v_dirac.F... Compiling v_mexc.F... Compiling v_bwexc.F... Compiling v_bwexc_euv.F... @@ -75475,7 +75511,6 @@ Compiling pbesol.f... Compiling revpbe.f... Compiling blyp.f... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -75492,45 +75527,26 @@ 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)). +make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' 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:36:28: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) - | ^~~~~~ -note: 'fdn' declared here -v_bwexc_euv.F:398:72: +v_mexc.F:387:72: - 398 | fdn(1) = xfdn(1) + 387 | fdn(1) = xfdn(1) | ^ Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:30: +v_mexc.F:41:30: - 42 | integer xagr(2),xfn(2),xfdn(2) + 41 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here -v_bwexc_euv.F:394:72: - - 394 | fn(1) = xfn(1) - | ^ -Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:23: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^~~~~~ -note: 'xfn' declared here -v_bwexc_euv.F:398:72: +v_mexc.F:387:72: - 398 | fdn(1) = xfdn(1) + 387 | fdn(1) = xfdn(1) | ^ Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:30: +v_mexc.F:41:30: - 42 | integer xagr(2),xfn(2),xfdn(2) + 41 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here v_bwexc.F:82:72: @@ -75634,30 +75650,50 @@ | ^~~~~~~ note: 'xfdn' declared here Compiling bnl2007_x.F... -Compiling beef_gga.f... Compiling hsepbe.F... -v_mexc.F:387:72: +Compiling beef_gga.f... +Compiling pw92c.f... +v_bwexc_euv.F:94:72: - 387 | fdn(1) = xfdn(1) + 94 | tmp(1) = fdn(1) + | ^ +Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:36:28: + + 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) + | ^~~~~~ +note: 'fdn' declared here +v_bwexc_euv.F:398:72: + + 398 | fdn(1) = xfdn(1) | ^ Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:30: +v_bwexc_euv.F:42:30: - 41 | integer xagr(2),xfn(2),xfdn(2) + 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here -v_mexc.F:387:72: +v_bwexc_euv.F:394:72: - 387 | fdn(1) = xfdn(1) + 394 | fn(1) = xfn(1) + | ^ +Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:23: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^~~~~~ +note: 'xfn' declared here +v_bwexc_euv.F:398:72: + + 398 | fdn(1) = xfdn(1) | ^ Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:30: +v_bwexc_euv.F:42:30: - 41 | integer xagr(2),xfn(2),xfdn(2) + 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here Compiling vs98.f... -Compiling pw92c.f... Compiling tpss03.f... Compiling scan.f... Compiling r2scan.f... @@ -75666,6 +75702,7 @@ Compiling pbe96c.f... Compiling m06.f... Compiling m06-l.f... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/exchange-correlation' Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... @@ -75687,7 +75724,6 @@ 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/exchange-correlation' make[8]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpspw.lock @@ -75729,11 +75765,51 @@ Compiling pspw_hfx.F... Compiling pspw_shfx.F... Compiling pspw_hfx_localized.F... +pspw_hfx_localized.F:306:23: + + 296 | > psi_r,1, + | 2 +...... + 306 | > psi1,1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_hfx_localized.F:481:36: + + 296 | > psi_r,1, + | 2 +...... + 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pspw_hfx_localized.F:727:53: + + 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) + | 2 +...... + 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_hfx_localized.F:732:36: + + 300 | > dcpl_mb(A(1)),1.0d0, + | 2 +...... + 732 | > dbl_mb(tmat2(1)), 1.0d0, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_shfx.F:946:72: 946 | > real_mb(dn(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) +pspw_hfx.F:99:37: + + 46 | if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on)) + | 2 +...... + 99 | > mt_dbl,1,rcut)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). pspw_shfx.F:948:72: 948 | > real_mb(vij(1))) @@ -75870,46 +75946,6 @@ 1420 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_hfx_localized.F:306:23: - - 296 | > psi_r,1, - | 2 -...... - 306 | > psi1,1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_hfx_localized.F:481:36: - - 296 | > psi_r,1, - | 2 -...... - 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_hfx_localized.F:727:53: - - 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) - | 2 -...... - 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_hfx_localized.F:732:36: - - 300 | > dcpl_mb(A(1)),1.0d0, - | 2 -...... - 732 | > dbl_mb(tmat2(1)), 1.0d0, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_hfx.F:99:37: - - 46 | if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on)) - | 2 -...... - 99 | > mt_dbl,1,rcut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/hfx' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/hfx' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpspw.lock @@ -75939,8 +75975,8 @@ Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... Compiling psp_stress.F... -Compiling semicore_force.F... Compiling semicore.F... +Compiling semicore_force.F... Compiling psp_U.F... Compiling psp_ld.F... psp_stress.F:558:22: @@ -76027,56 +76063,6 @@ 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psp_olddebug.F:227:72: - - 227 | > dbl_mb(sum(1)+3*(n-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: - - 35 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[0]' was declared here -psp_olddebug.F:229:72: - - 229 | > dbl_mb(sum(1)+1+3*(n-1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: - - 35 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[1]' was declared here -psp_olddebug.F:231:72: - - 231 | > dbl_mb(sum(1)+2+3*(n-1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:15: - - 35 | integer G(3),npack1,nion,nu - | ^~~~ -note: 'g[2]' was declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:29: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^~~~~~~~~~ -note: 'density' declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:29: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^~~~~~~~~~ -note: 'density' declared here paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -76268,36 +76254,56 @@ 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) -psp_U.F:394:72: +psp_olddebug.F:227:72: - 394 | > dbl_mb(asum(1)+3*(n-1))) + 227 | > dbl_mb(sum(1)+3*(n-1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:15: +psp_olddebug.F:35:15: - 200 | integer G(3),npack1,nion,nu + 35 | integer G(3),npack1,nion,nu | ^~~~ note: 'g[0]' was declared here -psp_U.F:396:72: +psp_olddebug.F:229:72: - 396 | > dbl_mb(asum(1)+1+3*(n-1))) + 229 | > dbl_mb(sum(1)+1+3*(n-1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:15: +psp_olddebug.F:35:15: - 200 | integer G(3),npack1,nion,nu + 35 | integer G(3),npack1,nion,nu | ^~~~ note: 'g[1]' was declared here -psp_U.F:398:72: +psp_olddebug.F:231:72: - 398 | > dbl_mb(asum(1)+2+3*(n-1))) + 231 | > dbl_mb(sum(1)+2+3*(n-1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:15: +psp_olddebug.F:35:15: - 200 | integer G(3),npack1,nion,nu + 35 | integer G(3),npack1,nion,nu | ^~~~ note: 'g[2]' was declared here +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:29: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^~~~~~~~~~ +note: 'density' declared here +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:29: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^~~~~~~~~~ +note: 'density' declared here psp.F:4336:22: 4334 | call iread(5,psp_type,1) @@ -76639,6 +76645,36 @@ 4808 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) +psp_U.F:394:72: + + 394 | > dbl_mb(asum(1)+3*(n-1))) + | ^ +Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:15: + + 200 | integer G(3),npack1,nion,nu + | ^~~~ +note: 'g[0]' was declared here +psp_U.F:396:72: + + 396 | > dbl_mb(asum(1)+1+3*(n-1))) + | ^ +Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:15: + + 200 | integer G(3),npack1,nion,nu + | ^~~~ +note: 'g[1]' was declared here +psp_U.F:398:72: + + 398 | > dbl_mb(asum(1)+2+3*(n-1))) + | ^ +Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:15: + + 200 | integer G(3),npack1,nion,nu + | ^~~~ +note: 'g[2]' was declared here paw.F:1195:72: 1195 | call Pack_tt_idot(0,dbl_mb(G(1)),dbl_mb(xtmp(1)),fion(1,ii)) @@ -76669,11 +76705,6 @@ 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^~~~ note: 'g[2]' was declared here -paw.F:3420:19: - - 3420 | real*8 wij,taunt - | ^~~~~ -Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:2032:72: 2032 | > dbl_mb(xtmp(1)),fion(1,ii)) @@ -76704,6 +76735,11 @@ 1920 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^~~~ note: 'g[2]' was declared here +paw.F:3420:19: + + 3420 | real*8 wij,taunt + | ^~~~~ +Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:3534:72: 3534 | > dbl_mb(sum(1))) @@ -76745,8 +76781,8 @@ Making all in Grsm_list make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/Grsm_list' -Compiling pspw_Grsm_list.F... Compiling pspw_lmbfgs.F... +Compiling pspw_Grsm_list.F... Compiling pspw_lmbfgs2.F... Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... @@ -76791,22 +76827,6 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs3.F:80:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_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_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -76847,22 +76867,6 @@ 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (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) @@ -76887,6 +76891,38 @@ 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_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_lmbfgs3.F:80:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs3.F:93:25: + + 86 | > dbl_mb(ss(1)), + | 2 +...... + 93 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpspw.lock @@ -76989,13 +77025,14 @@ Compiling psp_formatter.F... Compiling psp_stress_formatter.F... Compiling pawppv1.F... -Compiling HGH_local.F... Compiling hghppv1.F... +Compiling HGH_local.F... Compiling HGH_nonlocal.F... Compiling Tesseral.F... Compiling kbppv3.F... Compiling kbppv3-stress.F... Compiling setup_kbpp.f... +Compiling kbpp_ray.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -77004,7 +77041,22 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling kbpp_ray.F... +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)). +hghppv1.F:121:27: + + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). psp_stress_formatter.F:79:33: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -77013,30 +77065,22 @@ 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: +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) -kbppv3.F:110:48: +psp_stress_formatter.F:108:58: - 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:121:27: - - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hghppv1.F:359:23: 357 | call iwrite(2,psp_type,1) @@ -77077,85 +77121,6 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:371:23: - - 369 | call iwrite(2,psp_type,1) - | 2 - 370 | call iwrite(2,version,1) - 371 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:374:23: - - 372 | call dwrite(2,unita,9) - | 2 - 373 | call cwrite(2,atom,2) - 374 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:375:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 375 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:392:41: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 392 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:393:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 393 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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) -psp_formatter.F:78:33: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:120:48: 112 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77164,7 +77129,6 @@ 120 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3.f... pawppv1.F:430:23: 428 | call iwrite(2,psp_type,1) @@ -77261,6 +77225,78 @@ 475 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3-stress.F:100:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3-stress.F:104:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3-stress.F:322:23: + + 321 | call iwrite(2,version,1) + | 2 + 322 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:110:48: + + 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:371:23: + + 369 | call iwrite(2,psp_type,1) + | 2 + 370 | call iwrite(2,version,1) + 371 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:374:23: + + 372 | call dwrite(2,unita,9) + | 2 + 373 | call cwrite(2,atom,2) + 374 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:375:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 375 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:392:41: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 392 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:393:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 393 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling integrate_kbppv3.f... Compiling integrate_kbppv3_new.f... Compiling integrate_kbppv3_ray.f... Compiling integrate_stress.F... @@ -77367,72 +77403,13 @@ 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.f... +Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... Compiling kbppv3e_stress.F... -kbppv3d.F:297:72: - - 297 | > ierr) - | ^ -Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:48: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~~~ -note: 'sc_r_indx' declared here -kbppv3d.F:184:72: - - 184 | call Parallel_Brdcst_values(MASTER,msglen,dbl_mb(wp_indx)) - | ^ -Warning: 'wp_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:32: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~ -note: 'wp_indx' declared here -kbppv3d.F:297:72: - - 297 | > ierr) - | ^ -Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:48: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~~~ -note: 'sc_r_indx' declared here -kbppv3d.F:184:72: - - 184 | call Parallel_Brdcst_values(MASTER,msglen,dbl_mb(wp_indx)) - | ^ -Warning: 'wp_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:32: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~ -note: 'wp_indx' declared here -kbppv3d.F:297:72: - - 297 | > ierr) - | ^ -Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:48: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~~~ -note: 'sc_r_indx' declared here -kbppv3d.F:297:72: - - 297 | > ierr) - | ^ -Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] -kbppv3d.F:39:48: - - 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx - | ^~~~~~~~~ -note: 'sc_r_indx' declared here +Compiling integrate_kbppv3e.f... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77512,8 +77489,67 @@ 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3e.f... Compiling integrate_kbppv3e_new.f... +kbppv3d.F:297:72: + + 297 | > ierr) + | ^ +Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] +kbppv3d.F:39:48: + + 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx + | ^~~~~~~~~ +note: 'sc_r_indx' declared here +kbppv3d.F:184:72: + + 184 | call Parallel_Brdcst_values(MASTER,msglen,dbl_mb(wp_indx)) + | ^ +Warning: 'wp_indx' may be used uninitialized [-Wmaybe-uninitialized] +kbppv3d.F:39:32: + + 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx + | ^~~~~~~ +note: 'wp_indx' declared here +kbppv3d.F:297:72: + + 297 | > ierr) + | ^ +Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] +kbppv3d.F:39:48: + + 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx + | ^~~~~~~~~ +note: 'sc_r_indx' declared here +kbppv3d.F:184:72: + + 184 | call Parallel_Brdcst_values(MASTER,msglen,dbl_mb(wp_indx)) + | ^ +Warning: 'wp_indx' may be used uninitialized [-Wmaybe-uninitialized] +kbppv3d.F:39:32: + + 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx + | ^~~~~~~ +note: 'wp_indx' declared here +kbppv3d.F:297:72: + + 297 | > ierr) + | ^ +Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] +kbppv3d.F:39:48: + + 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx + | ^~~~~~~~~ +note: 'sc_r_indx' declared here +kbppv3d.F:297:72: + + 297 | > ierr) + | ^ +Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] +kbppv3d.F:39:48: + + 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx + | ^~~~~~~~~ +note: 'sc_r_indx' declared here Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... @@ -77533,14 +77569,13 @@ Compiling wvfnc_init.F... Compiling wvfnc_new.F... Compiling wvfnc_expander_input.F... -Compiling wvfnc_reformat.F... Compiling wvfnc_expander.F... -Compiling wvfnc_adjust.F... -Compiling wvfnc_convert_restricted.F... Compiling wvfnc_ionize.F... +Compiling wvfnc_reformat.F... +Compiling wvfnc_adjust.F... Compiling v_wvfnc_init_input.F... -Compiling v_wvfnc_new.F... Compiling v_wvfnc_init.F... +Compiling v_wvfnc_new.F... wvfnc_init_input.F:244:43: 234 | > mt_int,1,nup)) @@ -77565,6 +77600,7 @@ 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling wvfnc_convert_restricted.F... wvfnc_new.F:169:20: 168 | call iwrite(6,version,1) @@ -77612,116 +77648,52 @@ 301 | call dwrite(6,fx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_adjust.F:163:19: - - 162 | call iread(5,version,1) - | 2 - 163 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:166:19: +wvfnc_init.F:56:57: - 162 | call iread(5,version,1) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 166 | call iread(5,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:172:20: + 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: - 171 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 - 172 | 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_adjust.F:175:20: +wvfnc_init.F:118:20: - 171 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 ...... - 175 | 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_adjust.F:220:22: - - 162 | call iread(5,version,1) - | 2 -...... - 220 | call iread(3,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:223:22: +wvfnc_init.F:141:22: - 162 | call iread(5,version,1) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 223 | call iread(3,nex,2) + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:240:28: - - 164 | call dread(5,unita,9) - | 2 -...... - 240 | call dread(5,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_adjust.F:300:26: - - 173 | call dwrite(6,unita,9) - | 2 -...... - 300 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_adjust.F:314:25: - - 162 | call iread(5,version,1) - | 2 -...... - 314 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:317:25: - - 162 | call iread(5,version,1) - | 2 -...... - 317 | call iread(5,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:336:28: - - 162 | call iread(5,version,1) - | 2 -...... - 336 | call iread(3,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:339:28: - - 162 | call iread(5,version,1) - | 2 -...... - 339 | call iread(3,nex,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:404:19: +wvfnc_expander.F:63:19: - 162 | call iread(5,version,1) + 62 | call iread(5,version,1) | 2 -...... - 404 | call iread(4,ngrid,3) + 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_adjust.F:407:19: +v_wvfnc_init_input.F:154:35: - 162 | call iread(5,version,1) - | 2 + 144 | > mt_int,1,nup)) + | 2 ...... - 407 | call iread(4,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 154 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_reformat.F:67:19: 66 | call iread(5,version,1) @@ -77768,59 +77740,44 @@ 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_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: +wvfnc_expander.F:66:19: - 59 | call iwrite(6,version,1) - | 2 + 62 | call iread(5,version,1) + | 2 ...... - 63 | call iwrite(6,ne,2) - | 1 + 66 | call iread(5,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: - - 61 | call dwrite(6,unita,9) - | 2 -...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:90:20: +wvfnc_expander.F:76:20: - 89 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,ngrid,3) + 76 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: +wvfnc_expander.F:79:20: - 89 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 ...... - 93 | call iwrite(6,ne,2) + 79 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: +wvfnc_expander.F:109:23: - 91 | call dwrite(6,unita,9) - | 2 + 64 | call dread(5,unita,9) + | 2 ...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:116:24: + + 77 | call dwrite(6,unita,9) + | 2 +...... + 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_ionize.F:84:19: @@ -77868,14 +77825,29 @@ 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init_input.F:154:35: +v_wvfnc_new.F:60:20: - 144 | > mt_int,1,nup)) - | 2 + 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 ...... - 154 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). + 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_convert_restricted.F:60:19: 59 | call iread(5,version,1) @@ -77883,6 +77855,14 @@ 60 | call iread(5,ngrid,3) | 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)). wvfnc_convert_restricted.F:63:19: 59 | call iread(5,version,1) @@ -77938,84 +77918,142 @@ 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: +wvfnc_adjust.F:163:19: - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_init.F:115:20: + 162 | call iread(5,version,1) + | 2 + 163 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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_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: +wvfnc_adjust.F:166:19: - 62 | call iread(5,version,1) + 162 | call iread(5,version,1) | 2 ...... - 66 | call iread(5,ne,2) + 166 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:76:20: +wvfnc_adjust.F:172:20: - 75 | call iwrite(6,version,1) + 171 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,3) + 172 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:79:20: +wvfnc_adjust.F:175:20: - 75 | call iwrite(6,version,1) + 171 | call iwrite(6,version,1) | 2 ...... - 79 | call iwrite(6,ne,2) + 175 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:109:23: +wvfnc_adjust.F:220:22: - 64 | call dread(5,unita,9) - | 2 + 162 | call iread(5,version,1) + | 2 ...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 220 | call iread(3,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_adjust.F:223:22: + + 162 | call iread(5,version,1) + | 2 +...... + 223 | call iread(3,nex,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_adjust.F:240:28: + + 164 | call dread(5,unita,9) + | 2 +...... + 240 | call dread(5,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:116:24: +wvfnc_adjust.F:300:26: - 77 | call dwrite(6,unita,9) - | 2 + 173 | call dwrite(6,unita,9) + | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 + 300 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_adjust.F:314:25: + + 162 | call iread(5,version,1) + | 2 +...... + 314 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_adjust.F:317:25: + + 162 | call iread(5,version,1) + | 2 +...... + 317 | call iread(5,ne0,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_adjust.F:336:28: + + 162 | call iread(5,version,1) + | 2 +...... + 336 | call iread(3,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_adjust.F:339:28: + + 162 | call iread(5,version,1) + | 2 +...... + 339 | call iread(3,nex,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_adjust.F:404:19: + + 162 | call iread(5,version,1) + | 2 +...... + 404 | call iread(4,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_adjust.F:407:19: + + 162 | call iread(5,version,1) + | 2 +...... + 407 | call iread(4,ne0,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling pspw_wannier_input.F... +Compiling pspw_wannier.F... +Compiling silvestrelli_overlap.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -78024,15 +78062,7 @@ 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling pspw_wannier.F... -Compiling silvestrelli_overlap.F... Compiling silvestrelli_minimize.F... -Compiling pspw_wannier_old.F... -Compiling silvestrelli_overlap_old.F... -Compiling silvestrelli_minimize_old.F... -Compiling pspw_wannier2.F... -Compiling pspw_translate.F... -Compiling expand_cell.F... silvestrelli_overlap.F:60:72: 60 | psis = rgrid(1) + n2ft3d @@ -78043,6 +78073,22 @@ 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_overlap_old.F... +Compiling silvestrelli_minimize_old.F... +Compiling pspw_wannier2.F... +silvestrelli_overlap.F:187:72: + + 187 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:168:15: + + 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^~~~~~~~ +note: 'rgrid' declared here +Compiling pspw_translate.F... +Compiling expand_cell.F... pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -78069,6 +78115,7 @@ 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^~~~~~~~ note: 'rgrid' declared here +Compiling wvfnc_expand_cell.F... expand_cell.F:51:44: 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) @@ -78077,17 +78124,7 @@ 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling wvfnc_expand_cell.F... -silvestrelli_overlap.F:187:72: - - 187 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:168:15: - - 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^~~~~~~~ -note: 'rgrid' declared here +Compiling band_reformat_c_wvfnc.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -78134,29 +78171,7 @@ 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)). -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) @@ -78267,6 +78282,27 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +makenodefunctions.F:113:72: + + 113 | call psi_derivative_f(itype,gx,gy,gz,psir) + | 1 +Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) +makenodefunctions.F:133:28: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +makenodefunctions.F:133:33: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/makepsi' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpspw.lock @@ -78280,29 +78316,29 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/cpsd' Compiling cpsd_input.F... Compiling cpmd_input.F... -Compiling cpsdv5.F... -Compiling mmsdv1.F... Compiling cpmdv5.F... +Compiling mmsdv1.F... +Compiling cpsdv5.F... Compiling inner_loop_md.F... Compiling mm_loop.F... Compiling psi_lmbda.f... Compiling psi_lmbda_sic.f... -Compiling psi_lmbda_paw.f... cpsdv5.F:793:2: 793 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] +Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... -cpmd_input.F:172:54: +Compiling psi_lmbda3.f... +cpsd_input.F:136:54: - 155 | > geometry_optimize) + 116 | > geometry_optimize) | 2 ...... - 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) + 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling psi_lmbda3.f... psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -78319,15 +78355,6 @@ 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsd_input.F:136:54: - - 116 | > geometry_optimize) - | 2 -...... - 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling psi_lmbda_omp.F... inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78344,8 +78371,16 @@ 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling psi_lmbda_omp.F... +cpmd_input.F:172:54: + + 155 | > geometry_optimize) + | 2 +...... + 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling psi_lmbda_paw1.f... -Compiling fei_output.F... cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -78370,7 +78405,6 @@ 998 | > dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling dipole_motion.F... cpsdv5.F:999:19: 232 | call ycopy(60,0.0d0,0,E,1) @@ -78379,7 +78413,9 @@ 999 | > dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling fei_output.F... Compiling pspw_et.F... +Compiling dipole_motion.F... Compiling runsocket.F... runsocket.F:100:42: @@ -78398,6 +78434,14 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). Compiling inner_loop.F... +pspw_et.F:1594:41: + + 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) + | 2 +...... + 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop.F:478:27: 452 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78414,14 +78458,6 @@ 539 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_et.F:1594:41: - - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 -...... - 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/cpsd' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpspw.lock @@ -78433,15 +78469,19 @@ Making all in cgsd make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/cgsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/cgsd' +Compiling cgsd_input.F... Compiling pspw_noit_energy.F... Compiling pspw_energy.F... -Compiling cgsd_input.F... Compiling pspw_gradient.F... Compiling pspw_bq_gradient.F... Compiling pspw_stress.F... -Compiling cgmontecarlov1.F... Compiling cgsdv5.F... +Compiling cgmontecarlov1.F... Compiling cgoptimize1.F... +Compiling mmmdv1.F... +Compiling cgmdv5.F... +Compiling cgsd_noit_energy.F... +Compiling cgsd_energy.F... pspw_energy.F:65:51: 49 | > runme)) @@ -78450,16 +78490,6 @@ 65 | if (rtdb_get(rtdb,'cgsd:wcut',mt_dbl,1,wcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling mmmdv1.F... -Compiling cgmdv5.F... -cgsd_input.F:445:54: - - 437 | > frac_coord) - | 2 -...... - 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). pspw_energy.F:114:21: 82 | value = rtdb_put(rtdb,'cgsd:wcut',mt_dbl,1,wcut) @@ -78468,99 +78498,79 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling cgsd_noit_energy.F... -Compiling cgsd_energy.F... -Compiling cgsd_excited.F... -cgmdv5.F:1079:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1079 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1082:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1082 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1092:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1092 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmdv5.F:1095:25: +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 ...... - 1095 | > 6,lstress) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_oep_eigenvalues.F... -mmmdv1.F:719:25: +cgoptimize1.F:719:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,dipole) + 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: +cgoptimize1.F:729:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: +cgoptimize1.F:732:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:716:25: +cgsdv5.F:712:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 716 | > 3,dipole) + 712 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: +cgsdv5.F:715:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 715 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +cgsdv5.F:727:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 727 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: +cgsdv5.F:730:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 730 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgminimize.F... +cgsd_input.F:445:54: + + 437 | > frac_coord) + | 2 +...... + 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling cgsd_excited.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -78601,62 +78611,88 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:712:25: +Compiling cgsd_oep_eigenvalues.F... +cgsd_energy.F:281:36: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 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 cgminimize.F... +cgmdv5.F:1079:25: + + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 712 | > 3,dipole) + 1079 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:715:25: +cgmdv5.F:1082:25: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 715 | > 3,cdipole) + 1082 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:727:25: +cgmdv5.F:1092:25: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 727 | > 9,stress) + 1092 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:730:25: +cgmdv5.F:1095:25: - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 730 | > 6,lstress) + 1095 | > 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: +mmmdv1.F:719:25: - 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) - | 2 - 280 | call ecce_print1('iterative total energy difference', - 281 | > mt_dbl, deltae, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cgsd_energy.F:1209:19: + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 719 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +mmmdv1.F:729:25: - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 ...... - 1209 | call ycopy(9,tstress,1,xcstress,1) - | 1 + 729 | > 9,stress) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsd_energy.F:1547:19: +mmmdv1.F:732:25: - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 ...... - 1547 | call ycopy(9,tstress,1,xcstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) + 732 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... @@ -78665,8 +78701,28 @@ Compiling bfgsminimizeABC.F... Compiling bybminimize0.F... Compiling bybminimize.F... +cgoptimize1.F:429:13: + + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:15: + + 75 | integer opt_algorithm + | ^~~~~~~~~~~~~ +note: 'opt_algorithm' was declared here Compiling bybminimize2.F... Compiling sdminimize.F... +cgsdv5.F:651:13: + + 651 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:18: + + 61 | real*8 EV,EVQ,pi,rs + | ^~~ +note: 'evq' was declared here Compiling nominimize.F... bybminimize.F:270:72: @@ -78701,16 +78757,6 @@ 135 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -cgoptimize1.F:429:13: - - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:15: - - 75 | integer opt_algorithm - | ^~~~~~~~~~~~~ -note: 'opt_algorithm' was declared here kp_structure.F:28:27: 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV @@ -78727,16 +78773,6 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^~~~~~~ note: 'kold[0]' was declared here -cgsdv5.F:651:13: - - 651 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:18: - - 61 | real*8 EV,EVQ,pi,rs - | ^~~ -note: 'evq' was declared here cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -78760,12 +78796,11 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... Compiling analysis.F... Compiling orb_pop.F... -Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... +Compiling orb_pop_kawai.F... Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... @@ -78777,6 +78812,7 @@ 75 | > dbl_mb(b0(1)+(k-1)*6))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/analysis/APC' analysis.F:167:40: 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -78868,18 +78904,34 @@ Compiling cell_optimize_input.F... Compiling cell_optimize.F... Compiling update_unitcell.F... +Compiling force_fd.F... Compiling pspw_stress_numerical.F... Compiling pspw_force_numerical.F... -Compiling force_fd.F... Compiling stress_fd.F... -cell_optimize.F:44:32: +cell_optimize_input.F:250:32: - 36 | > mt_int,1,optimize_strategy) + 244 | > mt_int,1,optimize_strategy) | 2 ...... - 44 | > mt_int,6,optimize_lattice) + 250 | > mt_int,6,optimize_lattice) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cell_optimize_input.F:253:32: + + 244 | > mt_int,1,optimize_strategy) + | 2 +...... + 253 | > mt_int,9,optimize_lattice_vectors) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cell_optimize_input.F:256:32: + + 244 | > mt_int,1,optimize_strategy) + | 2 +...... + 256 | > mt_dbl,6,lattice_tolerances) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) @@ -78890,36 +78942,20 @@ 15 | integer r1(2),nion,nionplus3 | ^~~~~ note: 'r1' declared here -cell_optimize.F:48:32: +cell_optimize.F:44:32: 36 | > mt_int,1,optimize_strategy) | 2 ...... - 48 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cell_optimize_input.F:250:32: - - 244 | > mt_int,1,optimize_strategy) - | 2 -...... - 250 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize_input.F:253:32: - - 244 | > mt_int,1,optimize_strategy) - | 2 -...... - 253 | > mt_int,9,optimize_lattice_vectors) + 44 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize_input.F:256:32: +cell_optimize.F:48:32: - 244 | > mt_int,1,optimize_strategy) + 36 | > mt_int,1,optimize_strategy) | 2 ...... - 256 | > mt_dbl,6,lattice_tolerances) + 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). stress_fd.F:131:53: @@ -79008,12 +79044,12 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/cell_optimize' Making all in qmmm make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm' -Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm' +Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_2qmmm.F... Compiling pspw_springs.F... pspw_qmmm_input.F:170:47: @@ -79348,41 +79384,17 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lcao' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lcao' Compiling lcao_wvfnc.F... +Compiling lcao_write_matrix.F... Compiling wvfnc_new_lcao_density.F... Compiling lcao_generate_kematrix.F... -Compiling lcao_write_matrix.F... Compiling lcao_generate_smatrix.F... -Compiling lcao_generate_vlmatrix.F... Compiling lcao_generate_vnlmatrix.F... -Compiling lcao_generate_vhxcmatrix.F... +Compiling lcao_generate_vlmatrix.F... Compiling lcao_init_dn.F... -Compiling lcao_new_dn.F... +Compiling lcao_generate_vhxcmatrix.F... Compiling lcao_make_psi.F... -wvfnc_new_lcao_density.F:371:29: - - 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) - | 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_vhxcmatrix.F:172:31: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling lcao_new_dn.F... Compiling lcao_write_psi.F... -lcao_generate_vhxcmatrix.F:172:44: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -79425,6 +79437,30 @@ 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi | ^~~~~~~~ note: 'vlr_l' declared here +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_vhxcmatrix.F:172:31: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +lcao_generate_vhxcmatrix.F:172:44: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling lcaov1.F... lcao_write_psi.F:73:23: @@ -79497,19 +79533,18 @@ Making all in paw_utils make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/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-7.3.1/build-mpich/src/nwpw/paw/paw_utils' +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_utils.F... Compiling io_utils.F... -Compiling chkerr.F... Compiling double_factorial.f... -Compiling bessel_transform.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling chkerr.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling paw_spher_grid.F... Compiling paw_gauss_weights.F... +Compiling paw_spher_grid.F... +Compiling bessel_transform.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] double_factorial.f:15:72: @@ -79522,6 +79557,7 @@ 1 | double precision function double_factorial(n) | ^ note: '__result_double_factorial' was declared here +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_utils' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_utils' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpaw.lock @@ -79535,9 +79571,9 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_basis' Compiling paw_basis.F... Compiling paw_small_basis.F... +Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] paw_basis.F:365:27: @@ -79791,10 +79827,10 @@ Making all in paw_special_functions make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_special_functions' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_special_functions' -Compiling paw_spher_func.F... Compiling paw_double_factorial.F... -Compiling paw_gamma_function.F... +Compiling paw_spher_func.F... Compiling paw_hypergeom1F1.F... +Compiling paw_gamma_function.F... paw_hypergeom1F1.F:12:48: 12 | DOUBLE PRECISION FUNCTION PAW_HYPERGEOM1F1 (N, L, Z) @@ -79883,8 +79919,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_hartree' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_hartree' Compiling paw_matrix_hartree.F... -Compiling paw_pot_hartree.F... Compiling paw_energy_hartree_atom.F... +Compiling paw_pot_hartree.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] @@ -79912,9 +79948,9 @@ Making all in paw_mult make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_mult' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_mult' +Compiling paw_mult_energy.F... Compiling paw_mult.F... Compiling paw_mult_interaction.F... -Compiling paw_mult_energy.F... paw_mult.F:1118:40: 1118 | call ycopy((lmax+1)*nkatm,0.0d0,0,coeff,1) @@ -80008,8 +80044,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_xc' Compiling paw_xc.F... Compiling paw_vosko.F... -Compiling paw_dirac_x.F... Compiling paw_gga.F... +Compiling paw_dirac_x.F... paw_xc.F:1315:72: 1315 | > rho_prime(1,1,ms)) @@ -80222,8 +80258,8 @@ Compiling paw_psi2.F... Compiling paw_psi_new.F... Compiling paw_psi_H.F... -Compiling paw_electron.F... Compiling paw_geodesic.F... +Compiling paw_electron.F... paw_psi.F:167:22: 167 | call ycopy(8*nn,0.0d0,0,tmp,1) @@ -80464,8 +80500,8 @@ Compiling paw_sd.F... Compiling paw_cpmd.F... Compiling paw_inner_loop.F... -Compiling psi_marat_write.F... Compiling paw_inner_loop_md.F... +Compiling psi_marat_write.F... Compiling paw_output.F... paw_inner_loop_md.F:331:32: @@ -80539,6 +80575,14 @@ 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_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_inner_loop.F:327:40: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) @@ -80603,14 +80647,6 @@ 675 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_sd.F:903:40: - - 331 | call ycopy(20,0.0d0,0,E,1) - | 2 -...... - 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) @@ -80644,10 +80680,10 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/cgsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/cgsd' Compiling paw_energy.F... -Compiling paw_noit_energy.F... Compiling paw_gradient.F... -Compiling paw_minimizer.F... Compiling paw_stress.F... +Compiling paw_noit_energy.F... +Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... @@ -80711,11 +80747,6 @@ 46 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -paw_update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) @@ -80772,6 +80803,11 @@ 362 | call ycopy(6,ke_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +paw_update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] paw_update_unitcell.F:15:15: 15 | integer r1(2),nion,nionplus3 @@ -80795,8 +80831,8 @@ Making all in band make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band' Compiling band_input.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band' Making all in minimizer +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/minimizer' band_input.F:282:54: @@ -80810,8 +80846,8 @@ Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... -Compiling band_stress.F... Compiling band_gradient.F... +Compiling band_stress.F... band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -80830,25 +80866,17 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band' Compiling band_minimizer.F... -Compiling c_cgsd_noit_energy.F... Compiling c_cgsd_energy.F... -Compiling c_cgsd_energy_stress.F... +Compiling c_cgsd_noit_energy.F... Compiling c_cgsd_energy_gradient.F... -Compiling c_cgsd_excited.F... +Compiling c_cgsd_energy_stress.F... Compiling c_cgminimize.F... Compiling c_cgminimize2.F... -Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... Compiling c_bfgsminimizeABC.F... +Compiling c_cgsd_excited.F... +Compiling c_cgminimizeABC.F... Compiling c_bybminimize0.F... -band_minimizer.F:648:25: - - 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) - | 2 -...... - 648 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -80857,6 +80885,14 @@ 64 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +band_minimizer.F:648:25: + + 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) + | 2 +...... + 648 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_minimizer.F:658:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -80876,7 +80912,6 @@ Compiling c_bybminimize.F... Compiling c_bybminimize2.F... Compiling c_sdminimize.F... -Compiling c_nominimize.F... c_bybminimize2.F:318:20: 283 | > dbl_mb(rho_in(1)),1, @@ -80893,6 +80928,7 @@ 319 | > dcpl_mb(rho_junk(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling c_nominimize.F... band_minimizer.F:652:72: 652 | > 3*nion,dbl_mb(fion(1))) @@ -80927,36 +80963,36 @@ 693 | > mt_int,1,norbs_dos)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -band_interpolate_structure.F:22:27: +band_kp_structure.F:23:27: - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV + 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^~~~~~~ Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:22:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:262:72: +band_kp_structure.F:23:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] +band_kp_structure.F:190:72: - 262 | dist = (kv(1)-kold(1))**2 + 190 | dist = (kv(1)-kold(1))**2 | ^ Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:22:27: +band_kp_structure.F:23:27: - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV + 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^~~~~~~ note: 'kold[0]' was declared here -band_kp_structure.F:23:27: +band_interpolate_structure.F:22:27: - 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV + 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV | ^~~~~~~ Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:23:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:190:72: +band_interpolate_structure.F:22:27: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] +band_interpolate_structure.F:262:72: - 190 | dist = (kv(1)-kold(1))**2 + 262 | dist = (kv(1)-kold(1))**2 | ^ Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:23:27: +band_interpolate_structure.F:22:27: - 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV + 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV | ^~~~~~~ note: 'kold[0]' was declared here band_structure.F:60:31: @@ -80990,6 +81026,21 @@ Compiling band_cpmd.F... Compiling band_inner_loop.F... Compiling band_inner_loop_md.F... +band_inner_loop.F:389:72: + + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) +band_inner_loop.F:389:72: + + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) +band_inner_loop.F:389:72: + + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:311:35: 154 | call ycopy(2*nfft3d,0.0d0,0,dbl_mb(xcp(1)),1) @@ -81082,21 +81133,26 @@ 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_inner_loop.F:389:72: +band_inner_loop_md.F:516:17: - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop.F:389:72: + 516 | if (np.gt.1) call Parallel_SumAll(eke) + | ^ +Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] +band_inner_loop_md.F:41:37: - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop.F:389:72: + 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq + | ^~ +note: 'np' declared here +band_inner_loop_md.F:535:18: - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) + 535 | if (np.gt.1) call Parallel_SumAll(eke) + | ^ +Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] +band_inner_loop_md.F:41:37: + + 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq + | ^~ +note: 'np' declared here band_sd.F:922:72: 922 | write(luout,1457) E(20),E(20)/n2(ispin) @@ -81117,26 +81173,6 @@ 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall | ^~~~~ note: 'n2' declared here -band_inner_loop_md.F:516:17: - - 516 | if (np.gt.1) call Parallel_SumAll(eke) - | ^ -Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] -band_inner_loop_md.F:41:37: - - 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq - | ^~ -note: 'np' declared here -band_inner_loop_md.F:535:18: - - 535 | if (np.gt.1) call Parallel_SumAll(eke) - | ^ -Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] -band_inner_loop_md.F:41:37: - - 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq - | ^~ -note: 'np' declared here band_cpmd.F:1147:72: 1147 | > smearfermi(2),smearfermi(2)*EV @@ -81175,8 +81211,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/cell_optimize' Compiling band_stress_numerical.F... Compiling band_stress_fd.F... -Compiling band_cell_optimize.F... Compiling band_update_unitcell.F... +Compiling band_cell_optimize.F... band_cell_optimize.F:42:32: 34 | > mt_int,1,optimize_strategy) @@ -81225,6 +81261,7 @@ Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_orb.F... Compiling integrate_kbpp_band_local_new.F... +Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81256,7 +81293,6 @@ 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_nonlocal_new.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -81298,6 +81334,7 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... +Compiling integrate_kbpp_band_stress_local.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -81321,17 +81358,18 @@ 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_band_stress_local.F... Compiling integrate_kbpp_band_stress_nonlocal.F... -Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... Compiling integrate_kbpp_band_stress_nonlocal_new.F... +Compiling integrate_kbpp_band_stress_ray.F... Compiling HGH_band_local.F... Compiling HGH_band_nonlocal.F... Compiling Tesseral_band.F... -Compiling Spherical_band.F... Compiling hghpp_band.F... +Compiling Spherical_band.F... Compiling rkbpp_band.F... +Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_nonlocal.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -81380,9 +81418,6 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling kbpp_e_band.F... -Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling integrate_kbpp_e_band_nonlocal_new.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81439,6 +81474,7 @@ 697 | call ycopy(nprj*ngx*ngy*ngz*4,0.0d0,0,vnl,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling integrate_kbpp_e_band_nonlocal_new.F... rkbpp_band.F:625:43: 625 | call Parallel_Vector_SumAll(4*ngsize,rho_sc_k) @@ -81497,7 +81533,18 @@ Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... Compiling integrate_kbpp_e_band_ray.F... +rkbpp_band.F:854:72: + + 854 | return + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here Compiling kbpp_e_band_stress.F... +Compiling integrate_kbpp_e_band_stress_local.F... kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81521,19 +81568,6 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_e_band_stress_local.F... -rkbpp_band.F: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_local_new.F... -Compiling integrate_kbpp_e_band_stress_ray.F... rkbpp_band.F:761:72: 761 | f(k)=a*vv*rho(k) @@ -81544,6 +81578,8 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here +Compiling integrate_kbpp_e_band_stress_local_new.F... +Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/kbpp' @@ -81558,10 +81594,127 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/makepsi' Compiling c_wvfnc_new.F... -Compiling c_wvfnc_expander.F... Compiling c_wvfnc_adjust.F... +Compiling c_wvfnc_expander.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_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) c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) @@ -81781,123 +81934,6 @@ 309 | call dwrite(6,ry,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_adjust.F: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) -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)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/makepsi' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libband.lock @@ -81912,26 +81948,11 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/lib/cpsp' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/lib/cpsp' Compiling cpsp.F... -Compiling cpsp_projector.F... Compiling cpsp_relativistic.F... +Compiling cpsp_projector.F... Compiling cpsp_stress.F... Compiling c_semicore.F... Compiling c_semicore_force.F... -cpsp_stress.F:587:22: - - 586 | call iread(5,version,1) - | 2 - 587 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp_stress.F:615:49: - - 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -81972,6 +81993,21 @@ 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +cpsp_stress.F:587:22: + + 586 | call iread(5,version,1) + | 2 + 587 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsp_stress.F:615:49: + + 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) + | 2 +...... + 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -82124,11 +82160,6 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsp_stress.F:249:47: - - 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift - | ^~~~~~~~~~ -Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:570:72: 570 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -82159,6 +82190,11 @@ 383 | integer nfft3d,G(3),npack1,npack | ^~~~ note: 'g[2]' was declared here +cpsp_stress.F:249:47: + + 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift + | ^~~~~~~~~~ +Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:837:72: 837 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -82351,8 +82387,8 @@ Making all in coulomb make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/lib/coulomb' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/lib/coulomb' -Compiling c_coulomb.F... Compiling c_coulomb_screened.F... +Compiling c_coulomb.F... c_coulomb_screened.F:190:32: 165 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) @@ -82533,16 +82569,18 @@ Making all in psi make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/lib/psi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/lib/psi' -Compiling c_geodesic.F... Compiling cpsi.F... +Compiling c_geodesic.F... Compiling c_geodesic2.F... Compiling cpsi_lmbda.F... Compiling cpsi_lmbda2.F... Compiling cpsi_KS.F... Compiling BGrsm.F... -Compiling cpsi_spin2.F... Compiling c_check.F... +Compiling cpsi_spin2.F... Compiling cpsi_read.F... +Compiling cpsi_write.F... +Compiling crho_read.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -82553,15 +82591,20 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -Compiling cpsi_write.F... -Compiling crho_write.F... -Compiling crho_read.F... -crho_write.F:90:26: +crho_read.F:87:25: - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 + 86 | call iread(5,version,1) + | 2 + 87 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_read.F:110:56: + + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) BGrsm.F:113:34: @@ -82579,6 +82622,87 @@ 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling crho_write.F... +Compiling cpsi_new.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) cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -82682,103 +82806,57 @@ 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) -crho_read.F:87:25: - - 86 | call iread(5,version,1) - | 2 - 87 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_read.F:110:56: - - 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cpsi_new.F... -Compiling v_cpsi_new.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) -Compiling v_cpsi_read.F... -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: +crho_write.F:90:26: - 107 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 -...... - 319 | 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) -cpsi_write.F:449:23: +c_geodesic.F:928:25: - 107 | call iwrite(6,version,1) + 402 | > dbl_mb(ynewshift)) | 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: + 928 | > Ynew(1+(nb-1)*nbshift)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1018:25: - 107 | call iwrite(6,version,1) - | 2 + 805 | > dbl_mb(tGshift),npack1, + | 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: + 1018 | > tG(1+(nb-1)*nbshift),npack1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1507:30: - 107 | call iwrite(6,version,1) - | 2 + 392 | > dbl_mb(vtshift), + | 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: + 1507 | > dcpl_mb(Bdag), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1523:30: - 107 | call iwrite(6,version,1) - | 2 + 1421 | > dbl_mb(cpsi_data_get_allptr(Vt_tag)), + | 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: + 1523 | > dcpl_mb(tmp2(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1668:72: - 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: + 1668 | denergy = denergy + denergyB + | ^ +Warning: 'denergy' is used uninitialized [-Wuninitialized] +c_geodesic.F:1594:15: - 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) + 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag + | ^~~~~~~ +note: 'denergy' was declared here +Compiling v_cpsi_new.F... +Compiling v_cpsi_read.F... v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -82818,66 +82896,7 @@ 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:928:25: - - 402 | > dbl_mb(ynewshift)) - | 2 -...... - 928 | > Ynew(1+(nb-1)*nbshift)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1018:25: - - 805 | > dbl_mb(tGshift),npack1, - | 2 -...... - 1018 | > tG(1+(nb-1)*nbshift),npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1507:30: - - 392 | > dbl_mb(vtshift), - | 2 -...... - 1507 | > dcpl_mb(Bdag), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1523:30: - - 1421 | > dbl_mb(cpsi_data_get_allptr(Vt_tag)), - | 2 -...... - 1523 | > dcpl_mb(tmp2(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1668:72: - - 1668 | denergy = denergy + denergyB - | ^ -Warning: 'denergy' is used uninitialized [-Wuninitialized] -c_geodesic.F:1594:15: - - 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag - | ^~~~~~~ -note: 'denergy' was declared here Compiling v_cpsi_write.F... -Compiling c_rho_symmetrizer.F... -Compiling cpsi_printeigall.F... -v_cpsi_write.F:92:23: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_write.F:101:23: - - 91 | call iwrite(6,version,1) - | 2 -...... - 101 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -82918,6 +82937,7 @@ 3241 | > dbl_mb(psi_ptr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling c_rho_symmetrizer.F... cpsi_KS.F:1728:72: 1728 | > dbl_mb(psi_ptr)) @@ -82977,6 +82997,22 @@ 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) +Compiling cpsi_printeigall.F... +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) @@ -83335,8 +83371,8 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/dplot' Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/analysis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/analysis' Making all in APC +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/analysis/APC' Compiling band_analysis.F... @@ -83410,8 +83446,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band' Making all in ofpw make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw' Making all in minimizer +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... Compiling task_ofpw.F... @@ -83477,8 +83513,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw/cpsd' Compiling ofpwsd.F... -Compiling chi_lmbda.f... Compiling inner_loop_ofpw.F... +Compiling chi_lmbda.f... inner_loop_ofpw.F:160:32: 141 | call ycopy(2*npack0,0.0d0,0,dcpl_mb(vl(1)),1) @@ -83532,8 +83568,8 @@ Making all in chi make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw/lib/chi' -Compiling chi_write.F... Compiling chi_read.F... +Compiling chi_write.F... Compiling chi_new.F... Compiling chi_expander.F... chi_write.F:86:23: @@ -83551,6 +83587,37 @@ 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) @@ -83597,37 +83664,6 @@ 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw/lib/chi' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libofpw.lock @@ -83749,29 +83785,20 @@ Compiling dcfftb.F... Compiling scfftb.F... Compiling dcfftf.F... -Compiling dcffti.F... Compiling scfftf.F... +Compiling dcffti.F... +Compiling scffti.F... Compiling dcftb1.F... Compiling scftb1.F... Compiling dcftf1.F... -Compiling scffti.F... Compiling scftf1.F... Compiling dcfti1.F... Compiling scfti1.F... Compiling dpssb.F... Compiling spssb.F... Compiling dpssb2.F... -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -scfti1.F:12:7: - - 12 | 102 ntry = ntryh(j) - | ^~~~ -note: 'ntry' was declared here Compiling spssb2.F... +Compiling dpssb3.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -83788,20 +83815,18 @@ 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... -dcfti1.F:19:72: +Compiling spssb3.F... +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:18:19: +scfti1.F:12:7: - 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... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -83834,7 +83859,6 @@ 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 dpssb5.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -83883,6 +83907,20 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dcfti1.F:19:72: + + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:19: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^~~~ +note: 'ntry' was declared here +Compiling spssb4.F... +Compiling dpssb5.F... +Compiling spssb5.F... +Compiling dpssf.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -83947,8 +83985,6 @@ 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssb5.F... -Compiling dpssf.F... Compiling spssf.F... Compiling dpssf2.F... dpssf2.F:25:41: @@ -83969,7 +84005,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf2.F... Compiling dpssf3.F... -Compiling spssf3.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -84002,7 +84037,9 @@ 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... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -84051,10 +84088,8 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf4.F... Compiling dpssf5.F... Compiling spssf5.F... -Compiling drfftb.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -84119,6 +84154,7 @@ 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... @@ -84131,6 +84167,20 @@ Compiling drfti1.F... Compiling srfti1.F... Compiling dradb2.F... +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:7: + + 14 | 102 ntry = ntryh(j) + | ^~~~ +note: 'ntry' was declared here +Compiling sradb2.F... +Compiling dradb3.F... +Compiling sradb3.F... +Compiling dradb4.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -84147,21 +84197,6 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb2.F... -Compiling dradb3.F... -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sradb3.F... -srfti1.F:14:7: - - 14 | 102 ntry = ntryh(j) - | ^~~~ -note: 'ntry' was declared here -Compiling dradb4.F... -Compiling sradb4.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -84194,6 +84229,7 @@ 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... Compiling dradb5.F... dradb4.F:54:44: @@ -84244,8 +84280,6 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradb5.F... -Compiling dradbg.F... -Compiling sradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -84310,6 +84344,8 @@ 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... Compiling dradf2.F... dradf2.F:29:44: @@ -84361,7 +84397,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf3.F... Compiling dradf4.F... -Compiling sradf4.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -84409,7 +84444,10 @@ 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 sradf4.F... Compiling dradf5.F... +Compiling sradf5.F... +Compiling dradfg.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -84417,6 +84455,7 @@ 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradfg.F... dradf5.F:42:46: 40 | do i = 1, ((ido - 1)/2) @@ -84473,9 +84512,6 @@ 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf5.F... -Compiling dradfg.F... -Compiling sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/fft/pfft1.0/fftpack' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpfft.lock @@ -84495,8 +84531,8 @@ Compiling mapchk.F... Compiling prlst2.F... Compiling xstop.F... -Compiling gexit.F... Compiling pairup.F... +Compiling gexit.F... Compiling igdiff.F... Compiling lstcnt.F... Compiling lstind.F... @@ -84509,8 +84545,8 @@ Compiling mfftc1.F... Compiling mfftr1.F... Compiling mcfftr.F... -Compiling mrfftr.F... Compiling pfft1i.F... +Compiling mrfftr.F... Compiling pfft1.F... Compiling wrkspc2.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/fft/pfft1.0/pfft' @@ -84558,21 +84594,22 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/analyz' Compiling ana_angle.F... Compiling ana_atrad.F... -Compiling ana_chgdst.F... Compiling ana_bond.F... +Compiling ana_chgdst.F... Compiling ana_data.F... -Compiling ana_diel.F... Compiling ana_define.F... -Compiling ana_esppt.F... +Compiling ana_diel.F... Compiling ana_groups.F... +Compiling ana_finish.F... +Compiling ana_esppt.F... Compiling ana_hbond.F... Compiling ana_index.F... -Compiling ana_finish.F... Compiling ana_init.F... Compiling ana_inirms.F... Compiling ana_initx.F... Compiling ana_input.F... Compiling ana_pltgrd.F... +Compiling ana_rama.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -84580,8 +84617,6 @@ 90 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ana_rama.F... -Compiling ana_rdhdr.F... ana_define.F:160:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -84590,9 +84625,11 @@ 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... +Compiling ana_rdtop.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -84601,7 +84638,8 @@ 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... +Compiling ana_report.F... +Compiling ana_rmsdev.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -84617,8 +84655,6 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling ana_report.F... -Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... ana_report.F:135:58: @@ -84635,6 +84671,9 @@ Compiling ana_tag.F... Compiling ana_task.F... Compiling ana_torsion.F... +Compiling ana_wtfram.F... +Compiling ana_wthdr.F... +Compiling ana_wrtpdb.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -84642,9 +84681,6 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_wtfram.F... -Compiling ana_wthdr.F... -Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... Compiling ana_xaver.F... ana_task.F:1004:72: @@ -84743,30 +84779,6 @@ Compiling md_finish.F... Compiling prp_init.F... Compiling prp_main.F... -md_input.F:1849:52: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1849 | if(.not.rtdb_put(irtdb,'md:idscb',mt_int,nscb,idscb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -md_input.F:1881:50: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1881 | if(.not.rtdb_put(irtdb,'md:facpmf',mt_dbl,1,facpmf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -md_input.F:1889:54: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_start.F:1986:7: 1717 | call md_abort('Unable to read restart file in md_rest ',me) @@ -84814,6 +84826,30 @@ 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +md_input.F:1849:52: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1849 | if(.not.rtdb_put(irtdb,'md:idscb',mt_int,nscb,idscb)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +md_input.F:1881:50: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1881 | if(.not.rtdb_put(irtdb,'md:facpmf',mt_dbl,1,facpmf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +md_input.F:1889:54: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_main.F:1608:57: 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) @@ -84941,11 +84977,11 @@ Compiling cf_f.F... Compiling cf_finish.F... Compiling cf_forces.F... -Compiling cf_init.F... -Compiling cf_induce.F... Compiling cf_forcep.F... -Compiling cf_list.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... @@ -84961,7 +84997,6 @@ | 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... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -85002,6 +85037,7 @@ 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cf_uhop.F... Compiling pme_init.F... Compiling pme_fft.F... Compiling pme_grid.F... @@ -85429,17 +85465,18 @@ Making libraries in drdy make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/drdy' Compiling atsym.F... -Compiling drdy.F... Compiling drdy_input.F... Compiling Input_for_drdy.F... +Compiling drdy.F... Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... Compiling rgener.F... Compiling ratoms.F... Compiling rstat.F... -Compiling rgeom.F... Compiling rpath.F... +Compiling rgeom.F... Compiling rgsad.F... +Compiling rphwrt.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -85448,27 +85485,33 @@ 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 trans.F... Compiling potset_nwchem.F... -Compiling drdy_center.F... +Compiling trans.F... Compiling tranf.F... +Compiling drdy_center.F... Compiling rotx.F... Compiling moiten.F... Compiling pot2.F... Compiling rotmat.F... Compiling rotg.F... -Compiling rotf.F... Compiling restor.F... +Compiling rotf.F... Compiling drdy_nwc_get.F... -Compiling saddle.F... Compiling react2.F... +Compiling saddle.F... Compiling setpth.F... Compiling diagf.F... Compiling pmlqsp.F... -Compiling mxlneq.F... +drdy_nwc_get.F:24:55: + + 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) + | 2 +...... + 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). setpth.F:33:10: 33 | if (u0(ilrg,1)*dir .lt. 0.0d00) then @@ -85479,14 +85522,7 @@ 12 | Integer i,ierr,ilrg | ^~~~ note: 'ilrg' was declared here -drdy_nwc_get.F:24:55: - - 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) - | 2 -...... - 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling mxlneq.F... Compiling pmclqa.F... Compiling path.F... Compiling path2.F... @@ -85496,7 +85532,6 @@ Compiling dsdt.F... Compiling rsp.F... Compiling pmcube.F... -Compiling fdiag.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) @@ -85507,24 +85542,15 @@ 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm | ^~~~~ note: 'slast' was declared here +Compiling fdiag.F... Compiling potsp.F... Compiling projct.F... Compiling pythag.F... Compiling getstr.F... Compiling io.F... Compiling sumout.F... -Compiling wfiles.F... -rsp.F:311:16: - - 311 | IF (E2(M) .LE. C) GO TO 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -rsp.F:308:10: - - 308 | C = B * B - | ^ -note: 'c' was declared here Compiling nwc_gen.F... +Compiling wfiles.F... nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -85541,6 +85567,16 @@ 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rsp.F:311:16: + + 311 | IF (E2(M) .LE. C) GO TO 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +rsp.F:308:10: + + 308 | C = B * B + | ^ +note: 'c' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/drdy' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o @@ -85551,8 +85587,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/drdy' Making libraries in vscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/vscf' -Compiling vscf_input.F... Compiling vscf.F... +Compiling vscf_input.F... vscf_input.F:75:55: 43 | if (.not. rtdb_put(rtdb,'vscf:ngrid',mt_int,1,ngrid)) @@ -85629,18 +85665,18 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/vscf' Making libraries in qmmm make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/qmmm' -Compiling task_qmmm_gradient.F... -Compiling qmmm_link.F... Compiling qmmm.F... +Compiling task_qmmm_gradient.F... Compiling mm_interface.F... +Compiling qmmm_link.F... Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... -Compiling qmmm_main.F... Compiling qmmm_check_forces.F... -Compiling qmmm_esp.F... +Compiling qmmm_main.F... Compiling qmmm_bq.F... +Compiling qmmm_esp.F... qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -85663,6 +85699,21 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling qmmm_cons.F... +Compiling qmmm_geom.F... +qmmm_check_forces.F:100:56: + + 47 | > mt_int,1,nregion)) + | 2 +...... + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_bq_data.F... +qmmm_data.F:111:72: + + 111 | + call errquit(pname//'failed to get bqzone from mm',0) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -85671,11 +85722,6 @@ 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) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) qmmm_data.F:126:43: 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then @@ -85692,32 +85738,6 @@ 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)). -qmmm_check_forces.F:100:56: - - 47 | > mt_int,1,nregion)) - | 2 -...... - 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_esp.F:182:36: - - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 -...... - 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_esp.F:605:34: - - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 -...... - 605 | > mt_dbl,n,dbl_mb(i_epot))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmmm_geom.F... -Compiling qmmm_bq_data.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -85743,48 +85763,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling task_qmmm_optimize.F... -qmmm_esp.F:316:19: - - 316 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:272:15: - - 272 | logical ofile - | ^~~~~ -note: 'ofile' was declared here Compiling task_qmmm_dynamics.F... -Compiling qmmm_output.F... -Compiling mm_utils.F... -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)). -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)). -task_qmmm_dynamics.F:152:16: - - 152 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -85801,17 +85780,8 @@ 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)). -qmmm_esp.F:436:19: - - 436 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:388:15: - - 388 | logical ofile - | ^~~~~ -note: 'ofile' was declared here -Compiling qmmm_input.F... +Compiling qmmm_output.F... +Compiling mm_utils.F... qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) @@ -85820,29 +85790,23 @@ 230 | + mt_int,nr,int_mb(i_ires))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmmm_pes.F... -Compiling qmmm_property.F... -qmmm_input.F:550:44: +Compiling qmmm_input.F... +qmmm_esp.F:182:36: - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 ...... - 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: + 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: - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 ...... - 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) + 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:385:72: 385 | log_mb(i_maps+i-1) = flag @@ -85853,16 +85817,30 @@ 338 | logical flag | ^~~~ note: 'flag' was declared here -qmmm_pes.F:112:28: +qmmm_output.F:70:43: - 104 | + 1,ncycles)) - | 2 + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 ...... - 112 | + 2,rb)) + 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: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) (REAL(8)/INTEGER(8)). -Compiling task_qmmm_fep.F... -Compiling task_qmmm_abc.F... +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_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -86021,16 +85999,32 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmmm_input.F:550:44: + + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 +...... + 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_input.F:627:28: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +...... + 831 | 998 call errquit(pname//'no token found '//token,0, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). +qmmm_input.F:627:72: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_pes.F:24:16: - - 24 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -86055,6 +86049,21 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_esp.F:316:19: + + 316 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:272:15: + + 272 | logical ofile + | ^~~~~ +note: 'ofile' was declared here +task_qmmm_dynamics.F:152:16: + + 152 | logical status + | ^~~~~~ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_energy.F:1671:72: 1671 | if(nregion.eq.0) return @@ -86065,30 +86074,6 @@ 1524 | function task_qmmm_energy_pes(irtdb) | ^ note: '__result_task_qmmm_energy_pes' was declared here -task_qmmm_abc.F:355:34: - - 250 | > mt_dbl,1,eref)) then - | 2 -...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:369:62: - - 268 | > mt_dbl,1,eref)) - | 2 -...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:119:11: - - 119 | > fn, - | 1 -...... - 295 | call ga_brdcst(msg_qmmm_misc,ostatus, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_geom.F:709:28: 709 | > 0, @@ -86118,6 +86103,63 @@ 281 | if(.not.rtdb_put(irtdb, energyname, mt_dbl, 1, 0d0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +qmmm_geom.F:1091:72: + + 1091 | + call errquit('qmmm: Failed to print geometry',0) + | 1 +Warning: Missing actual argument for argument '_formal_4' at (1) +Compiling qmmm_pes.F... +qmmm_esp.F:436:19: + + 436 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:388:15: + + 388 | logical ofile + | ^~~~~ +note: 'ofile' was declared here +Compiling qmmm_property.F... +task_qmmm_optimize.F:654:16: + + 654 | logical status + | ^~~~~~ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +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)). +task_qmmm_optimize.F:422:72: + + 422 | return + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_optimize.F:365:16: + + 365 | logical status + | ^~~~~~ +note: 'status' was declared here +Compiling task_qmmm_abc.F... +task_qmmm_energy.F:1420:72: + + 1420 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1273:6: + + 1273 | function task_qmmm_energy_pes0(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here +qmmm_pes.F:24:16: + + 24 | logical status + | ^~~~~~ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -86150,41 +86192,35 @@ 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) -qmmm_geom.F:1091:72: +task_qmmm_abc.F:355:34: - 1091 | + call errquit('qmmm: Failed to print geometry',0) - | 1 -Warning: Missing actual argument for argument '_formal_4' at (1) -task_qmmm_optimize.F:654:16: + 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: - 654 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] + 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_abc.F:457:15: 457 | logical ostatus | ^~~~~~~ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_optimize.F:422:72: - - 422 | return - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_optimize.F:365:16: - - 365 | logical status - | ^~~~~~ -note: 'status' was declared here -task_qmmm_energy.F:1420:72: - - 1420 | if(nregion.eq.0) return - | ^ -Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1273:6: - - 1273 | function task_qmmm_energy_pes0(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here task_qmmm_fep.F:272:15: 272 | logical ostatus @@ -86280,16 +86316,24 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/qmd' Compiling qmd_init.F... Compiling qmd_driver.F... -Compiling qmd_main.F... Compiling qmd_input.F... +Compiling qmd_main.F... Compiling qmd_start.F... Compiling task_qmd.F... -Compiling qmd_nucl_dt2.F... +Compiling qmd_gradient.F... Compiling qmd_nucl_dt.F... Compiling qmd_geom_store.F... -Compiling qmd_gradient.F... +Compiling qmd_nucl_dt2.F... Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... +qmd_init.F:86:55: + + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -86314,6 +86358,7 @@ 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) +Compiling qmd_write_trj.F... qmd_driver.F:136:55: 133 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -86322,20 +86367,8 @@ 136 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmd_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmd_write_trj.F... -Compiling qmd_ran1.F... Compiling qmd_write_rst.F... -Compiling qmd_gasdev.F... -Compiling qmd_randomize.F... -Compiling qmd_nucl_pos.F... +Compiling qmd_ran1.F... qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -86344,6 +86377,9 @@ 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_gasdev.F... +Compiling qmd_randomize.F... +Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... Compiling qmd_gamdev.F... @@ -86358,6 +86394,24 @@ Compiling qmd_tdks_enmo.F... Compiling qmd_tddft_enmo.F... Compiling qmd_namd_init.F... +Compiling qmd_namd_input.F... +Compiling qmd_set_den.F... +qmd_namd_input.F:46:52: + + 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmd_namd_init.F:72:49: + + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -86374,15 +86428,6 @@ 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_namd_input.F... -qmd_namd_input.F:46:52: - - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -86391,16 +86436,7 @@ 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_set_den.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)). Compiling qmd_civecs_read.F... Compiling qmd_property.F... Compiling qmd_ext.F... @@ -86422,7 +86458,6 @@ Compiling et_det.F... Compiling et_2e.F... Compiling et_movecs_read.F... -Compiling et_vectors_inp.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -86431,8 +86466,9 @@ 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling et_fock.F... Compiling et_dens_prod.F... +Compiling et_vectors_inp.F... +Compiling et_fock.F... Compiling et_omega2_mult.F... et_movecs_read.F:106:43: @@ -86462,13 +86498,13 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce' (standard_in) 1: syntax error Compiling tce_input.F... +Compiling tce_energy.F... Compiling tce_init.F... +Making all in include Compiling tce_energy_fragment.F... -Compiling tce_energy.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce' -(standard_in) 1: syntax error -Making all in include make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/include' +(standard_in) 1: syntax error tce_energy_fragment.F:70:56: 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) @@ -86661,16 +86697,6 @@ 890 | if (.not.rtdb_put(rtdb,'tce:qrot',mt_dbl,anumrot,arot)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_init.F:1195:10: - - 1195 | if (rohf) nmo(2) = nmo(1) - | ^ -Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] -tce_init.F:48:15: - - 48 | logical rohf - | ^~~~ -note: 'rohf' was declared here tce_energy.F:603:15: 592 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -86687,15 +86713,26 @@ 610 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling tce_ao1e.F... +tce_init.F:1195:10: + + 1195 | if (rohf) nmo(2) = nmo(1) + | ^ +Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] +tce_init.F:48:15: + + 48 | logical rohf + | ^~~~ +note: 'rohf' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/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 createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/include' +Compiling dratoga.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -86704,8 +86741,10 @@ 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 dratoga.F... Compiling gatodra.F... +Compiling gatoeaf.F... +Compiling get_block.F... +Compiling put_block.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -86716,16 +86755,13 @@ 22 | integer i,j | ^ note: 'j' was declared here -Compiling gatoeaf.F... -Compiling get_block.F... -Compiling put_block.F... Compiling add_block.F... +Compiling tce_tidy.F... get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_tidy.F... Compiling sf_test.F... put_block.F:64:72: @@ -86740,13 +86776,13 @@ Compiling hbar.F... Compiling tce_mo2e.F... Compiling tce_mo1e_offset.F... +Compiling tce_mo2e_offset.F... +Compiling tce_e_offset.F... add_block.F:29:17: 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_mo2e_offset.F... -Compiling tce_e_offset.F... Compiling tce_guess_t1.F... Compiling tce_guess_t2.F... Compiling tce_zero.F... @@ -86760,15 +86796,7 @@ Compiling sf_print.F... Compiling ma_print_compact.F... Compiling ma_scale.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/include' -Making all in diis Compiling copyfile.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' -Compiling ddotfile.F... -Compiling daxfile.F... -Compiling daxpyfile.F... -Compiling dscalfile.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -86779,12 +86807,22 @@ 68 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here +Compiling ddotfile.F... +Compiling daxfile.F... +Compiling daxpyfile.F... +Compiling dscalfile.F... Compiling tce_aod1.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' Compiling tce_nud1.F... Compiling tce_mod1.F... -Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... +Compiling tce_mod1_offset.F... Compiling tce_mod1_new.F... +Compiling tce_mod1_offset_new.F... +Compiling tce_eom_init.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -86793,8 +86831,6 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_mod1_offset_new.F... -Compiling tce_eom_init.F... Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... @@ -86808,7 +86844,6 @@ Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... @@ -86822,6 +86857,8 @@ Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' +Compiling tce_ao2e_cholesky_2d.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -86830,25 +86867,24 @@ 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... -Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... +Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_trans.F... Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... +Compiling tce_restart.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) | ^ Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_restart.F... get_block_ind.F:61:15: 61 | integer inx1,inx2,inx3,inx4 @@ -86904,8 +86940,6 @@ 59 | integer key_ix,nkey,first_h,second_h | ^~~~~~~~ note: 'second_h' was declared here -Compiling tce_diis.F... -Compiling tce_restart_triples.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -86956,6 +86990,7 @@ 21 | INTEGER size_last | ^~~~~~~~~ note: 'size_last' was declared here +Compiling tce_restart_triples.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87016,28 +87051,6 @@ 45 | integer key_ix,nkey,first_h,second_h | ^~~~~~~~ note: 'second_h' was declared here -tce_mo2e_zones_4a_disk_ga.F:574:72: - - 574 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga.F:78:30: - - 78 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -tce_mo2e_zones_4a_disk_ga_chop.F:580:72: - - 580 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:30: - - 84 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here Compiling tce_restart_quadruples.F... tce_mo2e_offset_intorb.F:597:72: @@ -87089,47 +87102,57 @@ 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:78:30: + + 78 | integer imaxp12,istart,ibuba,sumx + | ^~~~~ +note: 'ibuba' was declared here +Compiling tce_dens_hh_offset.F... +Compiling tce_diis.F... +tce_mo2e_zones_4a_disk_ga_chop.F:580:72: + + 580 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop.F:84:30: + + 84 | integer imaxp12,istart,ibuba,sumx + | ^~~~~ +note: 'ibuba' was declared here +Compiling tce_dens_hp_offset.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... Compiling tce_diis_tidy.F... +Compiling tce_dens_pp_offset.F... +Compiling tce_dens_ph_offset.F... Compiling tce_jacobi_t1.F... Compiling tce_jacobi_t2.F... -Compiling tce_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... Compiling tce_jacobi_t3.F... Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... -Compiling tce_dens_pp_offset.F... -Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... -Compiling tce_jacobi_l4.F... -Compiling tce_jacobi_x1.F... Compiling get_mo_rdm_hp.F... -Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_l1.F... Compiling get_mo_rdm_ph.F... Compiling get_mo_rdm_pp.F... -Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l3.F... Compiling ao_rdm_write.F... -Compiling tce_jacobi_x4.F... -Compiling tce_jacobi_y1.F... Compiling tce_prop_start.F... Compiling tce_property.F... -Compiling tce_jacobi_y2.F... -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... Compiling tce_diagnose_t1.F... Compiling tce_fourindex_driver.F... Compiling tce_fock_create.F... +Compiling tce_jacobi_l4.F... Compiling tce_multipole_create.F... -Compiling tce_fourindex_cleanup.F... +Compiling tce_jacobi_x1.F... Compiling tce_reference_check.F... -Compiling tce_fock_destroy.F... -Compiling tce_multipole_destroy.F... -Compiling tce_create_t1.F... -Compiling tce_create_t2.F... +Compiling tce_jacobi_x2.F... +Compiling tce_fourindex_cleanup.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87138,12 +87161,25 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_fock_destroy.F... +Compiling tce_jacobi_x3.F... +Compiling tce_multipole_destroy.F... +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... +Compiling tce_create_t1.F... +Compiling tce_create_t2.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... Compiling tce_create_x1.F... Compiling tce_create_x2.F... +Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_t3a.F... Compiling tce_create_x3.F... Compiling tce_create_x4.F... +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.F... Compiling tce_create_y1.F... Compiling tce_create_y2.F... Compiling tce_create_y3.F... @@ -87153,8 +87189,6 @@ Compiling tce_clone_x3.F... Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' Compiling tce_clone_y2.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... @@ -87167,13 +87201,15 @@ Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... Compiling tce_y1_offset_new.F... -Compiling tce_y3_offset_new.F... Compiling tce_y2_offset_new.F... +Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... Compiling tce_ccsd_driver.F... Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' Compiling tce_ccsd_perturbative.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... Compiling tce_ccsdt_lambda_driver.F... @@ -87185,12 +87221,25 @@ Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsdtq_symm_polar.F... Compiling tce_ccsd_lambda_response_driver.F... -Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... -Compiling tce_ao2e_new.F... +Compiling tce_ccsd_asym_polar.F... Compiling tce_mo2e_new.F... +Compiling tce_ao2e_new.F... Compiling tce_tile_new.F... Compiling tce_init_new.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... +Compiling tce_ao2e_disk.F... +Compiling tce_mo2e_disk.F... +tce_tile_new.F:112:50: + + 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -87231,29 +87280,17 @@ 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_zones_4a_disk_4s_new_patch.F... -Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -ar: creating /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a -echo /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' -Making all in diis2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' -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... -tce_tile_new.F:112:50: - - 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_mo2e_disk_2eorb.F... +tce_tile_new.F:451:72: + + 451 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile_new.F:387:15: + + 387 | integer nblocks_a,nblocks_ia + | ^~~~~~~~~ +note: 'nblocks_a' was declared here Compiling tce_mo2e_incore_2eorb.F... tce_init_new.F:602:10: @@ -87265,19 +87302,18 @@ 42 | logical rohf | ^~~~ note: 'rohf' was declared here -tce_tile_new.F:451:72: - - 451 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:387:15: - - 387 | integer nblocks_a,nblocks_ia - | ^~~~~~~~~ -note: 'nblocks_a' was declared here Compiling tce_mo2e_incore_2eorb_split.F... Compiling tce_mo2e_hybrid_2eorb_split.F... Compiling tce_mo2e_offset_intorb_hybrid.F... +Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o +ar: creating /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a +echo /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' +Making all in diis2 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' Compiling tce_mo2e_2emet3.F... tce_tile_new.F:750:72: @@ -87289,7 +87325,6 @@ 686 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -87300,6 +87335,29 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: + + 261 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:25: + + 101 | integer size_max1,size_max2,ip_max1,ip_max2 + | ^~~~~~~~~ +note: 'size_max2' declared here +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: + + 261 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:34: + + 96 | integer key_4af,offset_4af,size_4af + | ^~~~~~~~ +note: 'size_4af' was declared here +Compiling tce_mo2e_2emet3_n5.F... +Compiling tce_mo2e_2emet4.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -87320,30 +87378,27 @@ 96 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_mo2e_2emet4.F... -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +Compiling tce_mo2e_2emet4_n5.F... +tce_mo2e_hybrid_2eorb_split.F:262:11: - 261 | if(size_4af.le.size_max2) then + 262 | if(size_4af.le.size_max2) then | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:25: +tce_mo2e_hybrid_2eorb_split.F:102:25: - 101 | integer size_max1,size_max2,ip_max1,ip_max2 + 102 | 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_hybrid_2eorb_split.F:262:11: - 261 | if(size_4af.le.size_max2) then + 262 | if(size_4af.le.size_max2) then | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:34: +tce_mo2e_hybrid_2eorb_split.F:97:34: - 96 | integer key_4af,offset_4af,size_4af + 97 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet4_n5.F... -Compiling tce_diis2.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -87354,8 +87409,6 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_jacobi_tr1.F... -Compiling tce_jacobi_tr2.F... tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -87366,28 +87419,6 @@ 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:102:25: - - 102 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^~~~~~~~~ -note: 'size_max2' declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_hybrid_2eorb_split.F:97:34: - - 97 | integer key_4af,offset_4af,size_4af - | ^~~~~~~~ -note: 'size_4af' was declared here -Compiling get_hash_block_ma.F... -Compiling tce_jacobi_tr3.F... tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -87398,19 +87429,21 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_jacobi_tr4.F... +Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... -Compiling tce_jacobi_lr1.F... +Compiling tce_diis2.F... +Compiling tce_jacobi_tr1.F... +Compiling tce_jacobi_tr2.F... Compiling cc2_energy.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... Compiling ccsd_lambda.F... +Compiling tce_jacobi_tr3.F... +Compiling tce_jacobi_tr4.F... +Compiling tce_jacobi_lr1.F... Compiling ccsd_lr_alpha.F... +Compiling tce_jacobi_lr2.F... Compiling ccsd_qr_beta.F... -Compiling tce_jacobi_lr4.F... +Compiling tce_jacobi_lr3.F... Compiling tce_dgeev.F... -Compiling tce_schmidt.F... -Compiling tensor_read_write.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -87421,6 +87454,12 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^~~~~~ note: 'maxwrk' was declared here +Compiling tce_jacobi_lr4.F... +Compiling tce_schmidt.F... +Compiling tensor_read_write.F... +Compiling tce_diis_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -87437,24 +87476,32 @@ 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)). -Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' Compiling tce_t2a_offset.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... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling tce_eom_xguess.F... +tce_mo2e_zones_4a_disk_ga_act.F:738:72: + + 738 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_act.F:86:30: + + 86 | integer imaxp12,istart,ibuba,sumx + | ^~~~~ +note: 'ibuba' was declared here new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) Compiling tce_eom_yguess.F... +Compiling ma_transpose.F... tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba @@ -87465,25 +87512,16 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling ma_transpose.F... -tce_mo2e_zones_4a_disk_ga_act.F:738:72: +tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - 738 | key_end(i)=ibuba + 700 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_act.F:86:30: +tce_mo2e_zones_4a_disk_ga_N5.F:86:30: 86 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o -echo /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' -Making all in gradients -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/gradients' tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -87494,27 +87532,30 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - - 700 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:30: - - 86 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here +Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o +echo /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' +Making all in gradients +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/gradients' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/gradients' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce' Compiling tce_gradient.F... Compiling ccsd_energy.F... -Compiling ccsd_gradient.F... Compiling ccsd_left.F... +Compiling ccsd_gradient.F... Compiling ccsd_1pdm_hh_mo.F... Compiling ccsd_1pdm_pp_mo.F... +Compiling ccsd_1pdm_hp_mo.F... Compiling ccsd_1pdm_ph_mo.F... Compiling ccsd_2pdm_hhhh_mo.F... -Compiling ccsd_1pdm_hp_mo.F... Compiling ccsd_2pdm_hhhp_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... +Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... +Compiling ccsd_2pdm_hppp_mo.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87523,6 +87564,7 @@ 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_2pdm_pphh_mo.F... tce_gradient.F:940:54: 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -87531,16 +87573,10 @@ 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_hhpp_mo.F... -Compiling ccsd_2pdm_hphh_mo.F... -Compiling ccsd_2pdm_hphp_mo.F... -Compiling ccsd_2pdm_hppp_mo.F... -Compiling ccsd_2pdm_pphh_mo.F... Compiling ccsd_2pdm_pphp_mo.F... Compiling ccsd_2pdm_pppp_mo.F... Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce' Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.F... Compiling zvec_x_a_c_b.F... @@ -87567,8 +87603,8 @@ Compiling wdm_hh_mo_b_a_b.F... Compiling wdm_hh_mo_b_b_a.F... Compiling wdm_hh_mo_b_b_b.F... -Compiling wdm_hh_mo_c_b_a.F... Compiling wdm_hh_mo_c_a.F... +Compiling wdm_hh_mo_c_b_a.F... Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_a.F... Compiling wdm_hh_mo_c_c_b.F... @@ -87609,8 +87645,8 @@ Compiling tce_dens_hphh_offset.F... Compiling tce_dens_hphp_offset.F... Compiling tce_dens_hppp_offset.F... -Compiling tce_dens_pphp_offset.F... Compiling tce_dens_pphh_offset.F... +Compiling tce_dens_pphp_offset.F... Compiling tce_dens_pppp_offset.F... Compiling tce_zvec_x1_offset.F... Compiling tce_2pdm_offset.F... @@ -87622,8 +87658,8 @@ Compiling put_2pdm_hppp.F... Compiling put_2pdm_pphh.F... Compiling put_2pdm_pphp.F... -Compiling tce_1pdm_offset.F... Compiling put_2pdm_pppp.F... +Compiling tce_1pdm_offset.F... Compiling put_1pdm_hh.F... Compiling put_1pdm_hp.F... Compiling put_1pdm_ph.F... @@ -87633,8 +87669,8 @@ Compiling ao_tiles.F... Compiling btrans1.F... Compiling ao_1prdm_write.F... -Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... +Compiling tce_gradients_doit.F... Compiling tce_grad1.F... Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... @@ -87642,6 +87678,7 @@ Compiling eomccsd_energy.F... Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... +Compiling eomccsd_1pdm_hh_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -87650,7 +87687,6 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... @@ -87681,8 +87717,8 @@ Making all in ccsd make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd' -Compiling ccsd_t1.F... Compiling ccsd_e.F... +Compiling ccsd_t1.F... Compiling ccsd_t2.F... Compiling cc2_t1.F... Compiling cc2_t2.F... @@ -87691,8 +87727,8 @@ Compiling ccsd_1prdm_hp.F... Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_pp.F... -Compiling icsd_t1.F... Compiling icsd_t2.F... +Compiling icsd_t1.F... Compiling ccsd_kernels.F... Compiling ccsd_t2_7.F... Compiling ccsd_t2_8.F... @@ -87734,12 +87770,12 @@ Compiling eomccsd_y1.F... 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_denominator.F... Compiling eomccsd_1prdm.F... -Compiling eomccsd_1prdm_hh.F... Compiling eomccsd_1prdm_hp.F... +Compiling eomccsd_1prdm_hh.F... Compiling eomccsd_1prdm_ph.F... Compiling eomccsd_1prdm_pp.F... Compiling eomccsd_x1_old.F... @@ -87756,8 +87792,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/eomccsd' Making all in ccsd_t make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_t' -Compiling cr_ccsd_t.F... Compiling lr_ccsd_t.F... +Compiling cr_ccsd_t.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_t' cr_ccsd_t.F:79:72: @@ -87783,8 +87819,8 @@ 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... +Compiling lambda_ccsd_t_left.F... Compiling ccsd_t_singles_l.F... Compiling ccsd2_t.F... Compiling ccsd2_t_left.F... @@ -87822,6 +87858,11 @@ 36 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here +ccsd2_q.F:58:72: + + 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -87832,18 +87873,12 @@ 42 | integer k_right,l_right | ^~~~~~~ note: 'k_right' declared here -ccsd2_q.F:58:72: - - 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] ccsd2_q.F:33:15: 33 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here Compiling ccsdt2_q_left.F... -Compiling ccsdt2_q_right.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -87854,6 +87889,7 @@ 43 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here +Compiling ccsdt2_q_right.F... Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... @@ -87877,15 +87913,12 @@ 87 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_t_6dts.F... -Compiling ccsd_t_singles_l_6dts.F... -Compiling ccsd_t_doubles_l_6dts.F... -Compiling ccsd_t_dts_kernels_omp.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right_3' is used uninitialized [-Wuninitialized] +Compiling ccsd_t_6dts.F... cr_qcisd_t.F:221:15: 221 | integer k_right_3,l_right_3 @@ -87901,6 +87934,9 @@ 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... @@ -87931,6 +87967,7 @@ 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... 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) @@ -87971,22 +88008,21 @@ 85 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here -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... Compiling cr_eomccsd_t_n2_1_1_2_1.F... -Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_1_2_2.F... -Compiling cr_eomccsd_t_n2_1_1_3.F... +Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_2.F... +Compiling cr_eomccsd_t_n2_1_1_3.F... Compiling cr_eomccsd_t_n2_1_3.F... Compiling cr_eomccsd_t_n2_1_3_1.F... Compiling offset_cr_eomccsd_t_n2_1_3_1.F... Compiling cr_eomccsd_t_n2_1_3_2.F... -Compiling cr_eomccsd_t_n2_1_3_2_1.F... Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... +Compiling cr_eomccsd_t_n2_1_3_2_1.F... Compiling cr_eomccsd_t_n2_1_3_3.F... Compiling cr_eomccsd_t_n2_1_4.F... Compiling cr_eomccsd_t_n2_1_4_1.F... @@ -88019,12 +88055,12 @@ Compiling offset_cr_eomccsd_t_n2_3_1.F... Compiling cr_eomccsd_t_n2_3_2.F... Compiling cr_eomccsd_t_n2_3_2_1.F... -Compiling cr_eomccsd_t_n2_3_3.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... @@ -88065,8 +88101,8 @@ 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.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... @@ -88204,124 +88240,124 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb2.F:295:72: +emb1.F:288:72: - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:82:15: +emb1.F:80:15: - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^~~~~~~~ note: 'k_right1' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:15: +emb1.F:81:15: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^~~~~~~~ note: 'k_right2' declared here -emb2.F:317:72: +emb1.F:312:72: - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:15: +emb1.F:79:15: - 81 | integer k_den,l_den + 79 | integer k_den,l_den | ^~~~~ note: 'k_den' declared here -emb2.F:313:72: +emb1.F:308:72: - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:92:15: +emb1.F:89:15: - 92 | integer k_den0,l_den0 + 89 | integer k_den0,l_den0 | ^~~~~~ note: 'k_den0' declared here -emb2.F:326:72: +emb1.F:321:72: - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:15: +emb1.F:126:15: - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^~~~~~ note: 'k_c2vs' declared here -emb2.F:341:72: +emb1.F:336:72: - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:21: +emb1.F:128:21: - 131 | integer l_c1v,k_c1v + 128 | integer l_c1v,k_c1v | ^~~~~ note: 'k_c1v' declared here -emb1.F:288:72: +emb2.F:295:72: - 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:80:15: +emb2.F:82:15: - 80 | integer k_right1,l_right1 !r0*M3(T1,T2) + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^~~~~~~~ note: 'k_right1' declared here -emb1.F:303:72: +emb2.F:308:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:15: +emb2.F:83:15: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^~~~~~~~ note: 'k_right2' declared here -emb1.F:312:72: +emb2.F:317:72: - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:79:15: +emb2.F:81:15: - 79 | integer k_den,l_den + 81 | integer k_den,l_den | ^~~~~ note: 'k_den' declared here -emb1.F:308:72: +emb2.F:313:72: - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:89:15: +emb2.F:92:15: - 89 | integer k_den0,l_den0 + 92 | integer k_den0,l_den0 | ^~~~~~ note: 'k_den0' declared here -emb1.F:321:72: +emb2.F:326:72: - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:15: +emb2.F:129:15: - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^~~~~~ note: 'k_c2vs' declared here -emb1.F:336:72: +emb2.F:341:72: - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:21: +emb2.F:131:21: - 128 | integer l_c1v,k_c1v + 131 | integer l_c1v,k_c1v | ^~~~~ note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/emb' @@ -88390,13 +88426,13 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cc3' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cc3' Compiling cc3_t3.F... -Compiling ccsdt1b_t3.F... Compiling ccsdt2_t3.F... +Compiling ccsdt1b_t3.F... +Compiling ccsdt3_t3.F... Compiling eomccsdt1_x3.F... Compiling eomcc3_x3.F... Compiling eomccsdt3_x3.F... Compiling cc3_lambda3.F... -Compiling ccsdt3_t3.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cc3' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cc3' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock @@ -88424,8 +88460,8 @@ Compiling mbpt2_e.F... Compiling mbpt2_t1.F... Compiling mbpt2_t2.F... -Compiling mbpt2_t2_b.F... Compiling mbpt2_t3.F... +Compiling mbpt2_t2_b.F... Compiling mbpt2_t1_sd.F... Compiling mbpt2_t2_sd.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mbpt2' @@ -88439,10 +88475,10 @@ Making all in mbpt3 make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mbpt3' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mbpt3' -Compiling mbpt3_t1.F... Compiling mbpt3_e.F... Compiling mbpt3_t2.F... Compiling mbpt3_t1_sd.F... +Compiling mbpt3_t1.F... Compiling mbpt3_t2_sd.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mbpt3' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mbpt3' @@ -88469,8 +88505,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cis' Compiling cis.F... Compiling cis_x1.F... -Compiling cis_xdiagon.F... Compiling cis_xtidy.F... +Compiling cis_xdiagon.F... Compiling cis_xguess.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cis' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cis' @@ -88483,8 +88519,8 @@ Making all in cisd make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cisd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cisd' -Compiling cisd_e.F... Compiling cisd_c1.F... +Compiling cisd_e.F... Compiling cisd_c2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cisd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cisd' @@ -88498,9 +88534,9 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cisdt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cisdt' Compiling cisdt_e.F... -Compiling cisdt_c2.F... Compiling cisdt_c1.F... Compiling cisdt_c3.F... +Compiling cisdt_c2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cisdt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cisdt' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock @@ -88557,14 +88593,14 @@ Making all in cr_eomccsd_t_act make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cr_eomccsd_t_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cr_eomccsd_t_act' -Compiling cr_ccsd_t_E_act.F... Compiling cr_eomccsd_t_act.F... Compiling q3rexpt2_act.F... +Compiling cr_ccsd_t_E_act.F... Compiling cr_ccsd_t_N_act.F... Compiling creomccsd_t_n2_act_mem.F... Compiling cr_eomccsd_tasim.F... -Compiling ccsd_t_d_act.F... Compiling cr_eomt_simac.F... +Compiling ccsd_t_d_act.F... cr_eomccsd_tasim.F:261:72: 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88618,8 +88654,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/sort' Compiling tce_sort_4kg.c... Compiling tce_sort0.F... -Compiling tce_sortacc0.f... Compiling new_sort2.F... +Compiling tce_sortacc0.f... Compiling new_sort4.F... Compiling new_sort6.F... Compiling tce_sort8.F... @@ -88678,10 +88714,10 @@ Compiling eaccsd_x1.F... Compiling eaccsd_x2.F... Compiling tce_print_eax1.F... -Compiling tce_print_eax2.F... Compiling tce_eax1_offset.F... -Compiling tce_eax2_offset.F... +Compiling tce_print_eax2.F... Compiling tce_eom_eaxguess.F... +Compiling tce_eax2_offset.F... Compiling tce_jacobi_eax1.F... Compiling tce_jacobi_eax2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/eaccsd' @@ -88702,8 +88738,8 @@ Compiling tce_print_ipx2.F... Compiling tce_ipx2_offset.F... Compiling tce_eom_ipxguess.F... -Compiling tce_jacobi_ipx2.F... Compiling tce_jacobi_ipx1.F... +Compiling tce_jacobi_ipx2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ipccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ipccsd' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock @@ -88724,9 +88760,9 @@ Compiling ccsdt_t3a.F... Compiling ccsdt_t3_1.F... Compiling ccsdt_t3_1_1.F... +Compiling OFFSET_ccsdt_t3_1_1.F... Compiling ccsdt_t3_1_2.F... Compiling ccsdt_t3_1_2_1.F... -Compiling OFFSET_ccsdt_t3_1_1.F... Compiling OFFSET_ccsdt_t3_1_2_1.F... Compiling ccsdt_t3_1_2_2.F... Compiling ccsdt_t3_1_2_2_1.F... @@ -88735,8 +88771,8 @@ Compiling ccsdt_t3_1_2_3.F... Compiling ccsdt_t3_1_3.F... Compiling ccsdt_t3_1_3_1.F... -Compiling OFFSET_ccsdt_t3_1_3_1.F... Compiling ccsdt_t3_1_3_2.F... +Compiling OFFSET_ccsdt_t3_1_3_1.F... Compiling ccsdt_t3_1_4.F... Compiling ccsdt_t3_1_4_1.F... Compiling OFFSET_ccsdt_t3_1_4_1.F... @@ -88745,8 +88781,8 @@ Compiling ccsdt_t3_1_5_1.F... Compiling OFFSET_ccsdt_t3_1_5_1.F... Compiling ccsdt_t3_1_5_2.F... -Compiling ccsdt_t3_1_6.F... Compiling ccsdt_t3_1_7.F... +Compiling ccsdt_t3_1_6.F... Compiling ccsdt_t3_2.F... Compiling ccsdt_t3_2_1.F... Compiling OFFSET_ccsdt_t3_2_1.F... @@ -88755,8 +88791,8 @@ Compiling ccsdt_t3_2_3_1.F... Compiling OFFSET_ccsdt_t3_2_3_1.F... Compiling ccsdt_t3_2_3_2.F... -Compiling ccsdt_t3_2_5.F... Compiling ccsdt_t3_2_4.F... +Compiling ccsdt_t3_2_5.F... Compiling ccsdt_t3_3.F... Compiling ccsdt_t3_3_1.F... Compiling OFFSET_ccsdt_t3_3_1.F... @@ -88778,8 +88814,8 @@ Compiling ccsdt_t3_5_2_1.F... Compiling OFFSET_ccsdt_t3_5_2_1.F... Compiling ccsdt_t3_5_2_2.F... -Compiling ccsdt_t3_5_3.F... Compiling ccsdt_t3_6.F... +Compiling ccsdt_t3_5_3.F... Compiling ccsdt_t3_6_1.F... Compiling OFFSET_ccsdt_t3_6_1.F... Compiling ccsdt_t3_6_2.F... @@ -88826,11 +88862,11 @@ Compiling ccsdt_t3a_1_3_1.F... Compiling OFFSET_ccsdt_t3a_1_3_1.F... Compiling ccsdt_t3a_1_3_2.F... -Compiling ccsdt_t3a_1_4.F... Compiling ccsdt_t3a_1_4_1.F... +Compiling ccsdt_t3a_1_4.F... Compiling OFFSET_ccsdt_t3a_1_4_1.F... -Compiling ccsdt_t3a_1_5.F... Compiling ccsdt_t3a_1_4_2.F... +Compiling ccsdt_t3a_1_5.F... Compiling ccsdt_t3a_1_5_1.F... Compiling OFFSET_ccsdt_t3a_1_5_1.F... Compiling ccsdt_t3a_1_5_2.F... @@ -88849,8 +88885,8 @@ Compiling ccsdt_t3a_3.F... Compiling ccsdt_t3a_3_1.F... Compiling OFFSET_ccsdt_t3a_3_1.F... -Compiling ccsdt_t3a_3_2_1.F... Compiling ccsdt_t3a_3_2.F... +Compiling ccsdt_t3a_3_2_1.F... Compiling OFFSET_ccsdt_t3a_3_2_1.F... Compiling ccsdt_t3a_3_2_2.F... Compiling ccsdt_t3a_3_3.F... @@ -88876,8 +88912,8 @@ Compiling ccsdt_t3a_7.F... Compiling ccsdt_t3a_8.F... Compiling ccsdt_t3a_8_1.F... -Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling ccsdt_t3a_8_1_1.F... +Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling OFFSET_ccsdt_t3a_8_1_1.F... Compiling ccsdt_t3a_8_1_2.F... Compiling ccsdt_t3a_8_1_2_1.F... @@ -88904,12 +88940,12 @@ Compiling acolo_o.F... Compiling acolo_o_1p.F... Compiling acolo_o_2p.F... -Compiling acolo_1p_2h.F... Compiling acolo_2h.F... -Compiling acolo_1p_1h.F... Compiling acolo_1h.F... -Compiling acolo_2p_1h.F... +Compiling acolo_1p_2h.F... +Compiling acolo_1p_1h.F... Compiling acolo_1p.F... +Compiling acolo_2p_1h.F... Compiling acolo_1a_2h.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsdt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsdt' @@ -88926,8 +88962,8 @@ Compiling ccsdt_density1.F... Compiling ccsdt_lambda1.F... Compiling ccsdt_lambda1_1.F... -Compiling ccsdt_lambda1_2_1.F... Compiling ccsdt_lambda1_2.F... +Compiling ccsdt_lambda1_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_1.F... Compiling ccsdt_lambda1_2_2.F... Compiling ccsdt_lambda1_2_2_1.F... @@ -88961,8 +88997,8 @@ Compiling ccsdt_lambda1_5_3_2.F... Compiling ccsdt_lambda1_5_4.F... Compiling ccsdt_lambda1_5_5.F... -Compiling OFFSET_ccsdt_lambda1_5_5_1.F... Compiling ccsdt_lambda1_5_5_1.F... +Compiling OFFSET_ccsdt_lambda1_5_5_1.F... Compiling ccsdt_lambda1_5_5_2.F... Compiling ccsdt_lambda1_5_6.F... Compiling ccsdt_lambda1_5_6_1.F... @@ -88976,8 +89012,8 @@ 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... +Compiling ccsdt_lambda1_6_2_2.F... Compiling OFFSET_ccsdt_lambda1_6_2_2_1.F... Compiling ccsdt_lambda1_6_2_2_2.F... Compiling ccsdt_lambda1_6_2_3.F... @@ -88989,8 +89025,8 @@ 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_1.F... Compiling ccsdt_lambda1_6_5.F... +Compiling ccsdt_lambda1_6_5_1.F... Compiling OFFSET_ccsdt_lambda1_6_5_1.F... Compiling ccsdt_lambda1_6_5_2.F... Compiling ccsdt_lambda1_6_6.F... @@ -89037,8 +89073,8 @@ Compiling ccsdt_lambda1_8_5_2.F... Compiling ccsdt_lambda1_8_5_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_5_2_1.F... -Compiling ccsdt_lambda1_8_6_1.F... Compiling ccsdt_lambda1_8_6.F... +Compiling ccsdt_lambda1_8_6_1.F... Compiling OFFSET_ccsdt_lambda1_8_6_1.F... Compiling ccsdt_lambda1_8_6_2.F... Compiling ccsdt_lambda1_8_6_2_1.F... @@ -89048,8 +89084,8 @@ Compiling ccsdt_lambda1_8_7.F... Compiling ccsdt_lambda1_8_7_1.F... Compiling OFFSET_ccsdt_lambda1_8_7_1.F... -Compiling ccsdt_lambda1_8_7_3.F... Compiling ccsdt_lambda1_8_7_2.F... +Compiling ccsdt_lambda1_8_7_3.F... Compiling ccsdt_lambda1_8_8.F... Compiling ccsdt_lambda1_8_9.F... Compiling ccsdt_lambda1_8_9_1.F... @@ -89085,8 +89121,8 @@ Compiling ccsdt_lambda1_9_4_2.F... Compiling ccsdt_lambda1_9_4_3.F... Compiling ccsdt_lambda1_9_5.F... -Compiling OFFSET_ccsdt_lambda1_9_5_1.F... Compiling ccsdt_lambda1_9_5_1.F... +Compiling OFFSET_ccsdt_lambda1_9_5_1.F... Compiling ccsdt_lambda1_9_5_2.F... Compiling ccsdt_lambda1_9_5_2_1.F... Compiling OFFSET_ccsdt_lambda1_9_5_2_1.F... @@ -89134,8 +89170,8 @@ 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... +Compiling OFFSET_ccsdt_lambda1_14_6_1.F... Compiling ccsdt_lambda1_14_7_1.F... Compiling OFFSET_ccsdt_lambda1_14_7_1.F... Compiling ccsdt_lambda1_14_8.F... @@ -89153,8 +89189,8 @@ Compiling ccsdt_lambda1_15_1.F... Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_2.F... -Compiling ccsdt_lambda1_15_3_1.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... Compiling ccsdt_lambda1_15_4_1.F... @@ -89189,8 +89225,8 @@ Compiling OFFSET_ccsdt_lambda1_18_2_1.F... Compiling ccsdt_lambda1_18_2_2.F... Compiling ccsdt_lambda1_18_3.F... -Compiling OFFSET_ccsdt_lambda1_18_3_1.F... Compiling ccsdt_lambda1_18_3_1.F... +Compiling OFFSET_ccsdt_lambda1_18_3_1.F... Compiling ccsdt_lambda1_18_3_2.F... Compiling ccsdt_lambda1_18_4.F... Compiling ccsdt_lambda1_18_5.F... @@ -89260,12 +89296,12 @@ Compiling ccsdt_lambda2_7_3.F... Compiling ccsdt_lambda2_8.F... Compiling ccsdt_lambda2_8_1.F... +Compiling OFFSET_ccsdt_lambda2_8_1.F... Compiling ccsdt_lambda2_8_2.F... Compiling ccsdt_lambda2_8_3.F... -Compiling OFFSET_ccsdt_lambda2_8_1.F... Compiling ccsdt_lambda2_9.F... -Compiling ccsdt_lambda2_10.F... Compiling ccsdt_lambda2_10_1.F... +Compiling ccsdt_lambda2_10.F... Compiling OFFSET_ccsdt_lambda2_10_1.F... Compiling ccsdt_lambda2_10_2.F... Compiling ccsdt_lambda2_10_2_1.F... @@ -89309,10 +89345,10 @@ Compiling OFFSET_ccsdt_lambda2_11_4_1.F... Compiling ccsdt_lambda2_11_4_2.F... Compiling ccsdt_lambda2_11_5.F... -Compiling ccsdt_lambda2_11_5_1.F... Compiling OFFSET_ccsdt_lambda2_11_5_1.F... -Compiling ccsdt_lambda2_11_6.F... +Compiling ccsdt_lambda2_11_5_1.F... Compiling ccsdt_lambda2_11_5_2.F... +Compiling ccsdt_lambda2_11_6.F... Compiling ccsdt_lambda2_11_7.F... Compiling ccsdt_lambda2_12.F... Compiling ccsdt_lambda2_12_1.F... @@ -89325,16 +89361,16 @@ Compiling ccsdt_lambda2_12_4.F... Compiling ccsdt_lambda2_12_5.F... Compiling ccsdt_lambda2_12_6.F... -Compiling OFFSET_ccsdt_lambda2_12_6_1.F... Compiling ccsdt_lambda2_12_6_1.F... +Compiling OFFSET_ccsdt_lambda2_12_6_1.F... Compiling ccsdt_lambda2_12_7.F... Compiling ccsdt_lambda2_12_7_1.F... Compiling OFFSET_ccsdt_lambda2_12_7_1.F... Compiling ccsdt_lambda2_13.F... Compiling ccsdt_lambda2_13_1.F... Compiling OFFSET_ccsdt_lambda2_13_1.F... -Compiling ccsdt_lambda2_13_3.F... Compiling ccsdt_lambda2_13_2.F... +Compiling ccsdt_lambda2_13_3.F... Compiling ccsdt_lambda2_14.F... Compiling ccsdt_lambda2_14_1.F... Compiling OFFSET_ccsdt_lambda2_14_1.F... @@ -89342,8 +89378,8 @@ Compiling ccsdt_lambda2_15.F... Compiling ccsdt_lambda2_15_1.F... Compiling OFFSET_ccsdt_lambda2_15_1.F... -Compiling ccsdt_lambda2_15_2.F... Compiling ccsdt_lambda2_16.F... +Compiling ccsdt_lambda2_15_2.F... Compiling ccsdt_lambda2_16_1.F... Compiling OFFSET_ccsdt_lambda2_16_1.F... Compiling ccsdt_lambda2_16_2.F... @@ -89359,8 +89395,8 @@ Compiling OFFSET_ccsdt_lambda2_19_1.F... Compiling ccsdt_lambda2_19_2.F... Compiling ccsdt_lambda2_19_3.F... -Compiling OFFSET_ccsdt_lambda2_19_3_1.F... Compiling ccsdt_lambda2_19_3_1.F... +Compiling OFFSET_ccsdt_lambda2_19_3_1.F... Compiling ccsdt_lambda2_19_4.F... Compiling ccsdt_lambda2_19_4_1.F... Compiling OFFSET_ccsdt_lambda2_19_4_1.F... @@ -89431,8 +89467,8 @@ Compiling eomccsdt_density1_2.F... Compiling eomccsdt_density1_3_1.F... Compiling eomccsdt_density1_3_2.F... -Compiling eomccsdt_density1_3_4_1.F... Compiling eomccsdt_density1_3_3.F... +Compiling eomccsdt_density1_3_4_1.F... Compiling eomccsdt_density1_3_4_2.F... Compiling eomccsdt_density1_3_4_3.F... Compiling eomccsdt_density1_3_4.F... @@ -89496,8 +89532,8 @@ Compiling eomccsdt_density1_5_8.F... Compiling eomccsdt_density1_5_9_1.F... Compiling eomccsdt_density1_5_9_2.F... -Compiling eomccsdt_density1_5.F... Compiling eomccsdt_density1_5_9.F... +Compiling eomccsdt_density1_5.F... Compiling eomccsdt_density1_6_1.F... Compiling eomccsdt_density1_6_2.F... Compiling eomccsdt_density1_6_3_1.F... @@ -89507,12 +89543,12 @@ Compiling eomccsdt_density1_6_4_2.F... Compiling eomccsdt_density1_6_4.F... Compiling eomccsdt_density1_6_5_1.F... -Compiling eomccsdt_density1_6_5.F... Compiling eomccsdt_density1_6.F... +Compiling eomccsdt_density1_6_5.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... @@ -89572,12 +89608,12 @@ Compiling alpha_1_1_3_1.F... Compiling alpha_1_1_3_2.F... Compiling alpha_1_1_3.F... -Compiling alpha_1_1_4_2.F... Compiling alpha_1_1_4_1.F... +Compiling alpha_1_1_4_2.F... Compiling alpha_1_1_4.F... Compiling alpha_1_1_5_1.F... -Compiling alpha_1_1_5.F... Compiling alpha_1_1_6_1.F... +Compiling alpha_1_1_5.F... Compiling alpha_1_1_6.F... Compiling alpha_1_1.F... Compiling alpha_1_2_1.F... @@ -89628,8 +89664,8 @@ Compiling alpha_2_3_8_1.F... Compiling alpha_2_3_8.F... Compiling alpha_2_3_9_1_1.F... -Compiling alpha_2_3_9_2_1.F... Compiling alpha_2_3_9_1.F... +Compiling alpha_2_3_9_2_1.F... Compiling alpha_2_3_9_2.F... Compiling alpha_2_3_9.F... Compiling alpha_2_3.F... @@ -89673,8 +89709,8 @@ Compiling alpha_2_5_14_1.F... Compiling alpha_2_5_14_2_1.F... Compiling alpha_2_5_14_2.F... -Compiling alpha_2_5_1.F... Compiling alpha_2_5_14.F... +Compiling alpha_2_5_1.F... Compiling alpha_2_5_2_1.F... Compiling alpha_2_5_2.F... Compiling alpha_2_5_3_1.F... @@ -89735,8 +89771,8 @@ Compiling alpha_2_8_4_3_2_1.F... Compiling alpha_2_8_4_3_2.F... Compiling alpha_2_8_4_3.F... -Compiling alpha_2_8_4_4_1.F... Compiling alpha_2_8_4_4.F... +Compiling alpha_2_8_4_4_1.F... Compiling alpha_2_8_4_5_1_1.F... Compiling alpha_2_8_4_5_1.F... Compiling alpha_2_8_4_5.F... @@ -89753,19 +89789,19 @@ Compiling alpha_2_8_6_3_1.F... Compiling alpha_2_8_6_3.F... Compiling alpha_2_8_6_4_1.F... -Compiling alpha_2_8_6_4.F... Compiling alpha_2_8_6.F... Compiling alpha_2_8_7_1_1.F... +Compiling alpha_2_8_6_4.F... Compiling alpha_2_8_7_1.F... Compiling alpha_2_8_7.F... Compiling alpha_2_8_8_1_1.F... Compiling alpha_2_8_8_1.F... Compiling alpha_2_8_8.F... -Compiling alpha_2.F... Compiling alpha_2_8.F... +Compiling alpha_2.F... Compiling dip_r_1_1.F... -Compiling dip_r_1.F... Compiling dip_r_1_2.F... +Compiling dip_r_1.F... Compiling dip_r_2.F... Compiling dip_r.F... Compiling offset_alpha_1_1_1.F... @@ -89774,9 +89810,9 @@ Compiling offset_alpha_1_1_5_1.F... Compiling offset_alpha_1_1_6_1.F... Compiling offset_alpha_1_2_1.F... -Compiling offset_alpha_1_4_1.F... Compiling offset_alpha_1_3_1.F... Compiling offset_alpha_2_1_1.F... +Compiling offset_alpha_1_4_1.F... Compiling offset_alpha_2_2_1_1.F... Compiling offset_alpha_2_2_1.F... Compiling offset_alpha_2_2_2_1.F... @@ -89785,8 +89821,8 @@ Compiling offset_alpha_2_3_1_1.F... Compiling offset_alpha_2_3_1_3_1.F... Compiling offset_alpha_2_3_1_4_1.F... -Compiling offset_alpha_2_3_1.F... Compiling offset_alpha_2_3_2_1.F... +Compiling offset_alpha_2_3_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... @@ -89798,8 +89834,8 @@ Compiling offset_alpha_2_3_9_1_1.F... Compiling offset_alpha_2_3_9_1.F... Compiling offset_alpha_2_3_9_2_1.F... -Compiling offset_alpha_2_4_1_1.F... Compiling offset_alpha_2_4_1.F... +Compiling offset_alpha_2_4_1_1.F... Compiling offset_alpha_2_5_10_1_1.F... Compiling offset_alpha_2_5_10_1.F... Compiling offset_alpha_2_5_10_2_1.F... @@ -89835,8 +89871,8 @@ Compiling offset_alpha_2_6_1_1.F... Compiling offset_alpha_2_6_1.F... Compiling offset_alpha_2_7_1_1.F... -Compiling offset_alpha_2_7_1_2_1.F... Compiling offset_alpha_2_7_1.F... +Compiling offset_alpha_2_7_1_2_1.F... Compiling offset_alpha_2_7_2_1.F... Compiling offset_alpha_2_7_3_1.F... Compiling offset_alpha_2_7_4_1.F... @@ -89853,15 +89889,15 @@ Compiling offset_alpha_2_8_4_1_2_1.F... Compiling offset_alpha_2_8_4_1.F... Compiling offset_alpha_2_8_4_2_1.F... -Compiling offset_alpha_2_8_4_3_1.F... Compiling offset_alpha_2_8_4_3_2_1.F... +Compiling offset_alpha_2_8_4_3_1.F... Compiling offset_alpha_2_8_4_4_1.F... Compiling offset_alpha_2_8_4_5_1_1.F... Compiling offset_alpha_2_8_4_5_1.F... Compiling offset_alpha_2_8_5_1_1.F... Compiling offset_alpha_2_8_5_1.F... -Compiling offset_alpha_2_8_6_1_1.F... Compiling offset_alpha_2_8_5_2_1.F... +Compiling offset_alpha_2_8_6_1_1.F... Compiling offset_alpha_2_8_6_1.F... Compiling offset_alpha_2_8_6_2_1.F... Compiling offset_alpha_2_8_6_3_1.F... @@ -89882,8 +89918,8 @@ Making all in ccsd_beta make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_beta' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_beta' -Compiling beta_1_all.F... Compiling beta_2_all.F... +Compiling beta_1_all.F... Compiling beta_4_all.F... Compiling beta_3_all.F... Compiling beta_all_offsets.F... @@ -89899,8 +89935,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_yr' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_yr' Compiling ccsd_y_o1.F... -Compiling ccsd_yr1.F... Compiling ccsd_y_o2.F... +Compiling ccsd_yr1.F... Compiling ccsd_yr2.F... Compiling ccsd_y_tr1.F... Compiling ccsd_y_tr2.F... @@ -89960,13 +89996,12 @@ Compiling tce_mrcc_tile.F... Compiling tce_mrcc_macpy.F... Compiling tce_mrcc_fillindexarray.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/include' Compiling tce_mrcc_uhf.F... Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... Compiling tce_mrcc_mo2e.F... Compiling tce_mrcc_ao2e.F... -Compiling tce_subnxtask.F... -Compiling tce_mrcc_sublock.c... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -89975,7 +90010,8 @@ 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)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/include' +Compiling tce_subnxtask.F... +Compiling tce_mrcc_sublock.c... Compiling eaf_mrcc.F... tce_subnxtask.F:85:72: @@ -89988,9 +90024,6 @@ | ^ 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_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -90012,11 +90045,16 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling tce_t4ac_offset.F... +Compiling tce_mrcc_refs_sym.F... +Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... +Compiling tce_mrcc_gacp.F... +Compiling tce_mrcc_daxfile.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -90033,15 +90071,7 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_daxfile.F... Compiling tce_mrcc_diis_tidy.F... -Compiling tce_jacobi_sub_t1.F... -Compiling tce_jacobi_sub_t2.F... -Compiling tce_mrcc_c1_offset.F... -Compiling tce_mrcc_c1.F... -Compiling tce_mrcc_c2_offset.F... -Compiling tce_mrcc_c2.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -90052,17 +90082,23 @@ 45 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here +Compiling tce_jacobi_sub_t1.F... +Compiling tce_jacobi_sub_t2.F... +Compiling tce_mrcc_c1.F... +Compiling tce_mrcc_c1_offset.F... +Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... Compiling tce_mrcc_diis_new.F... Compiling tce_mrcc_create_cas1.F... Compiling atpart_nalength_mrcc.F... +Compiling new_ga4ind_N5uhf_mrcc_lm2.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/include' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/include' Making all in ccsd make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/ccsd' -Compiling new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -90094,8 +90130,8 @@ | ^~ note: 'id' was declared here make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/ccsd' -Compiling mr_ccsd_t1.F... 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... @@ -90140,8 +90176,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/ccsd_t' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/ccsd_t' Compiling tce_mrcc_q3vnt1.F... -Compiling tce_mrcc_q3fnt2.F... Compiling tce_mrcc_q3vnt2.F... +Compiling tce_mrcc_q3fnt2.F... Compiling tce_mrcc_ccsdpt.F... Compiling tce_mrcc_ccsdpt_subg.F... Compiling tce_mrcc_q3vnt1_subg.F... @@ -90157,8 +90193,8 @@ Making all in uss make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/uss' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/uss' -Compiling tce_uss_offdiagonal_2.F... Compiling tce_uss_offdiagonal_1.F... +Compiling tce_uss_offdiagonal_2.F... Compiling tce_uss_offdiagonal_3.F... Compiling tce_uss_offdiagonal_4.F... Compiling ccsd_r3.F... @@ -90176,24 +90212,24 @@ 33 | integer l_r4a,k_r4a | ^~~~~ note: 'k_r4a' declared here -tce_uss_offdiagonal_2.F:417:11: +tce_uss_offdiagonal_1.F:376:11: - 417 | if(ioff1.ne.ioff) then + 376 | if(ioff1.ne.ioff) then | ^ Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_2.F:42:32: +tce_uss_offdiagonal_1.F:38:32: - 42 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 + 38 | integer sizenew,ihashold,ioff,sizenew1,ioff1,ioff2 | ^~~~ note: 'ioff' was declared here -tce_uss_offdiagonal_1.F:376:11: +tce_uss_offdiagonal_2.F:417:11: - 376 | if(ioff1.ne.ioff) then + 417 | if(ioff1.ne.ioff) then | ^ Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_1.F:38:32: +tce_uss_offdiagonal_2.F:42:32: - 38 | integer sizenew,ihashold,ioff,sizenew1,ioff1,ioff2 + 42 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^~~~ note: 'ioff' was declared here tce_uss_offdiagonal_3.F:462:11: @@ -90251,11 +90287,11 @@ Compiling mm_coords.F... Compiling mm_vdw.F... Compiling mm_bond.F... -Compiling mm_link.F... Compiling mm_bond_coords.F... +Compiling mm_link.F... Compiling mm_geom.F... -Compiling mm_vdw_coords.F... Compiling mm_bq.F... +Compiling mm_vdw_coords.F... Compiling mm_neb.F... Compiling mm_cons.F... mm_cons.F:68:29: @@ -90357,22 +90393,6 @@ 1140 | integer i1, i2, i3 | ^~ note: 'i3' was declared here -mm_data.F:574:51: - - 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) - | 1 -...... - 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mm_data.F:418:29: - - 289 | call ga_brdcst(msg_smd,e, - | 2 -...... - 418 | call ga_brdcst(msg_smd,g, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mm_bond.F:1651:72: 1651 | xij = br(1,i1)-br(1,i2) @@ -90463,6 +90483,22 @@ 297 | integer i_i, i_j | ^~~ note: 'i_j' was declared here +mm_data.F:574:51: + + 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) + | 1 +...... + 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mm_data.F:418:29: + + 289 | call ga_brdcst(msg_smd,e, + | 2 +...... + 418 | call ga_brdcst(msg_smd,g, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mm_link.F:487:72: 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale @@ -90769,41 +90805,10 @@ Compiling dimqm_f2d.F... Compiling dimqm_iterative.F... Compiling qmr_real.F... +Compiling qmr_complex.F... Compiling matvecReal.F... Compiling matvecComplex.F... -Compiling qmr_complex.F... Compiling dimqm_EqmE.F... -matvecReal.F:59:62: - - 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dimpar_input.F:265:38: - - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmr_complex.F:215:41: - - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_input.F:159:55: - - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -90838,6 +90843,14 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dimqm_input.F:159:55: + + 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -90862,6 +90875,21 @@ 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))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +matvecReal.F:59:62: + + 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). matvecComplex.F:63:62: 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -90869,14 +90897,24 @@ 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmr_complex.F:215:41: + + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 +...... + 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling t2.F... Compiling pphilo.F... Compiling dimqm_fldpot.F... -Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_EqmN.F... +Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... Compiling dimqm_printDipole.F... +Compiling dimqm_indDipoles.F... Compiling dimqm_Dens2Dipoles.F... +Compiling dimqm_printAtoms.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -90886,8 +90924,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). Compiling dimqm_addop.F... -Compiling dimqm_indDipoles.F... -Compiling dimqm_printAtoms.F... Compiling dimqm_lclfld.F... Compiling seeded_qmr_real.F... dimqm_printAtoms.F:39:59: @@ -90898,18 +90934,7 @@ 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(*)). -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 qmr_seed_real.F... -Compiling dimqm_tidy.F... -Compiling seeded_qmr_real_augment.F... -Compiling qmr_seed_complex.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -90966,8 +90991,19 @@ 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 dimqm_broadcast.F... +Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... +Compiling qmr_seed_complex.F... Compiling seeded_qmr_complex.F... +Compiling dimqm_broadcast.F... +seeded_qmr_real.F:121:38: + + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling CubicSpline.F... qmr_seed_real.F:188:37: @@ -90977,15 +91013,6 @@ 188 | $ mt_dbl, 1,sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dim_fock_xc.F... -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -91002,6 +91029,14 @@ 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)). +dimqm_broadcast.F:33:32: + + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 +...... + 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). seeded_qmr_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) @@ -91018,16 +91053,15 @@ 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_getv.F... -dimqm_broadcast.F:33:32: +dimqm_lclfld.F:199:21: - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 + 81 | call ga_zero(g_dipel_i) + | 2 ...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dim_tabcd.F... + 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_fock_xc.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -91051,9 +91085,10 @@ 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_getv.F... +Compiling dim_tabcd.F... Compiling dim_eval_fnl.F... Compiling dim_grid_quadv0.F... -Compiling dim_grid_quadv0a.F... dim_getv.F:107:72: 107 | & time2_xc-time1_xc @@ -91074,6 +91109,7 @@ 78 | double precision time1_xc,time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here +Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... @@ -91222,15 +91258,13 @@ Compiling gwmol.F... Compiling ga_chol_inv_seq.F... Compiling gw_input.F... +Compiling gw_defaults.F... Compiling gw_init.F... Compiling gw_finalize.F... Compiling gw_memory.F... -Compiling gw_vxc.F... Compiling gw_donewton.F... -Compiling gw_defaults.F... +Compiling gw_vxc.F... Compiling gw_cdgw.F... -Compiling gw_cdgw_buildin.F... -Compiling gw_cdgw_newton.F... gw_defaults.F:29:46: 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. @@ -91239,8 +91273,7 @@ 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling gw_cdgw_graph.F... -Compiling gw_analytic.F... +Compiling gw_cdgw_buildin.F... gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -91281,6 +91314,8 @@ 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_newton.F... +Compiling gw_cdgw_graph.F... gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -91288,6 +91323,7 @@ 87 | call ga_brdcst(1038,clusters, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling gw_analytic.F... gw_cdgw_newton.F:175:32: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -91296,18 +91332,6 @@ 175 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling gw_analytic_newton.F... -Compiling gw_analytic_graph.F... -gw_cdgw_newton.F:212:72: - - 212 | Sigma(llmo+iqp-1,isp) = SigmaC + Sigma_X - | ^ -Warning: 'sigmac' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_newton.F:38:41: - - 38 | GWTYP :: I, dI, R, dR, SigmaC, dSigmaC - | ^~~~ -note: 'sigmac' was declared here gw_init.F:86:56: 83 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -91324,15 +91348,8 @@ 333 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/gwmol' -gw_analytic_graph.F:141:32: - - 128 | call ga_brdcst(1038,converged,logs,0) - | 2 -...... - 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling gw_analytic_newton.F... +Compiling gw_analytic_graph.F... gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -91341,6 +91358,17 @@ 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/gwmol' +gw_cdgw_newton.F:212:72: + + 212 | Sigma(llmo+iqp-1,isp) = SigmaC + Sigma_X + | ^ +Warning: 'sigmac' may be used uninitialized [-Wmaybe-uninitialized] +gw_cdgw_newton.F:38:41: + + 38 | GWTYP :: I, dI, R, dR, SigmaC, dSigmaC + | ^~~~ +note: 'sigmac' was declared here gw_analytic_newton.F:101:28: 100 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -91356,6 +91384,14 @@ 203 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +gw_analytic_graph.F:141:32: + + 128 | call ga_brdcst(1038,converged,logs,0) + | 2 +...... + 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_graph.F:326:72: 326 | $ resmat(1:npoints,iqp) ),dim=1)) @@ -91376,21 +91412,22 @@ 35 | double precision timer, timer2, rms3(3), const, nspace | ^~~~~~ note: 'nspace' was declared here -Compiling gw_ri_init.F... Compiling gw_invdiag.F... +Compiling gw_ri_init.F... Compiling gw_tools.F... Compiling gw_analytic_wmn.F... Compiling gw_analytic_sigmac.F... Compiling gw_analytic_addrpa.F... Compiling gw_analytic_ovscale.F... -Compiling gw_analytic_scalxpy.F... -Compiling gw_analytic_sigmac_graph.F... Compiling gw_analytic_rpa.F... +Compiling gw_analytic_sigmac_graph.F... +Compiling gw_analytic_scalxpy.F... Compiling gw_minres.F... Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildpi.F... +Compiling gw_cdgw_buildrn_minres.F... gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -91419,7 +91456,6 @@ 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling gw_cdgw_buildrn_minres.F... gw_cdgw_buildrn_minres.F:207:28: 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) @@ -91428,6 +91464,16 @@ 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 + | ^ +Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] +gw_cdgw_buildpi.F:40:18: + + 40 | logical ok,dorfp + | ^~~~~ +note: 'dorfp' was declared here gw_cdgw_buildrn_minres.F:57:65: 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor @@ -91443,16 +91489,6 @@ 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor | ^ note: 'dfactor.dim[1].stride' was declared here -gw_cdgw_buildpi.F:298:20: - - 298 | elseif (dorfp) then - | ^ -Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildpi.F:40:18: - - 40 | logical ok,dorfp - | ^~~~~ -note: 'dorfp' was declared here gw_ri_init.F:188:72: 188 | offk = k_buf + offset*nij @@ -91480,21 +91516,12 @@ Compiling bse_analytic.F... Compiling bse_davidson.F... Compiling bse_lanczos.F... -Compiling bse_defaults.F... -Compiling bse_ri_init.F... Compiling bse_finalize.F... -bse_input.F:119:50: - - 62 | if (.not.rtdb_put(rtdb, 'bse:analytic', mt_log, 1, .true.)) - | 2 -...... - 119 | if(.not.rtdb_put(rtdb,'bse:elower',mt_dbl,1,temp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling bse_ri_init.F... +Compiling bse_defaults.F... Compiling bse_wmn.F... Compiling bse_analytic_cis.F... Compiling bse_analytic_tda.F... -Compiling bse_oscstr.F... bse_defaults.F:21:47: 12 | ok = rtdb_put(rtdb,'bse:analytic',mt_log,1,.true.) .and. @@ -91503,6 +91530,14 @@ 21 | & rtdb_put(rtdb,'bse:elower',mt_dbl,1,0d0) .and. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +bse_input.F:119:50: + + 62 | if (.not.rtdb_put(rtdb, 'bse:analytic', mt_log, 1, .true.)) + | 2 +...... + 119 | if(.not.rtdb_put(rtdb,'bse:elower',mt_dbl,1,temp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). bse_init.F:107:57: 67 | if (.not.rtdb_get(pars%rtdb,'bse:init',mt_log,1,ldum)) @@ -91519,7 +91554,6 @@ 293 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling bse_puteris.F... bse_davidson.F:128:31: 94 | call ga_set_data(g_x,2,(/npoles,ntrials/),mt_dbl) @@ -91528,7 +91562,6 @@ 128 | call ga_set_data(g_wia,1,npoles,mt_dbl) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling bse_get_eia.F... bse_davidson.F:131:22: 97 | $ (/pars%nblocks,1/),(/ga_nnodes(),1/)) @@ -91553,21 +91586,24 @@ 178 | call ga_brdcst(mt_dbl,dbl_mb(k_dia), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling bse_oscstr.F... +Compiling bse_puteris.F... +Compiling bse_get_eia.F... Compiling bse_davidson_diagonal.F... Compiling bse_davidson_kvec.F... Compiling bse_davidson_guess.F... -Compiling bse_davidson_kortho.F... -Compiling bse_davidson_restart.F... bse_ri_init.F:178:72: 178 | offk = k_buf + offset*nij | ^ Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] +Compiling bse_davidson_kortho.F... bse_ri_init.F:29:34: 29 | integer g_3ceris,shlo,shhi,offset,ld,g_tmp | ^~~~~~ note: 'offset' was declared here +Compiling bse_davidson_restart.F... Compiling bse_davidson_newvecs.F... Compiling bse_davidson_residual.F... Compiling bse_s2.F... @@ -91601,82 +91637,82 @@ ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:28: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' -Compiling yscal.F... Compiling ycopy.F... Compiling ydot.F... Compiling ygemm.F... +Compiling yscal.F... Compiling ygemv.F... Compiling iyamax.F... Compiling ygesv.F... -Compiling yaxpy.F... Compiling ygesvd.F... +Compiling yaxpy.F... Compiling yspsvx.F... Compiling yposv.F... Compiling ysyev.F... Compiling ysyevd.F... Compiling yger.F... Compiling ysyevx.F... -Compiling yrot.F... Compiling ylaset.F... +Compiling yrot.F... Compiling yswap.F... Compiling ygebak.F... Compiling ygebal.F... Compiling ynrm2.F... -Compiling ylascl.F... Compiling ylacpy.F... -Compiling ylange.F... +Compiling ylascl.F... Compiling ytrevc.F... +Compiling ylange.F... Compiling yhseqr.F... Compiling yorghr.F... Compiling ygehrd.F... Compiling ysterf.F... Compiling ylarnv.F... Compiling ylagtf.F... -Compiling ylagts.F... Compiling yasum.F... Compiling ypotri.F... -Compiling ypotrf.F... +Compiling ylagts.F... Compiling ysygv.F... +Compiling ypotrf.F... Compiling ygeev.F... Compiling ygeevx.F... +Compiling ygelss.F... Compiling ygels.F... Compiling ygtsv.F... -Compiling ygelss.F... Compiling ypftrf.F... Compiling ypftri.F... -Compiling ygetrf.F... Compiling ytfsm.F... -Compiling ygetri.F... Compiling ygetrs.F... -Compiling ifily.F... +Compiling ygetrf.F... +Compiling ygetri.F... +Compiling jscal.F... Compiling jaxpy.F... +Compiling ifily.F... Compiling jgemm.F... Compiling jheev.F... -Compiling jscal.F... -Compiling jdotc.F... Compiling jcopy.F... +Compiling jdotc.F... Compiling ijamax.F... Compiling jgesvd.F... Compiling jgetrs.F... -Compiling jgetrf.F... Compiling jgeev.F... +Compiling jgetrf.F... Compiling jlacpy.F... Compiling ysfrk.F... Compiling ysysv.F... Compiling ysytrf.F... Compiling ysytrs.F... Compiling ysymm.F... -Compiling ysymv.F... Compiling ysyr2k.F... +Compiling ysymv.F... Compiling ytrmm.F... Compiling ytrtri.F... -Compiling ysyrk.F... Compiling jlacp2.F... +Compiling ysyrk.F... Compiling jsyrk.F... Compiling jsysv.F... Compiling jsytrf.F... -Compiling ystein.F... Compiling ystebz.F... +Compiling ystein.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/64to32blas' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/64to32blas' GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' @@ -91710,8 +91746,8 @@ Compiling util_version.F... Compiling util_nwchem_version.F... Compiling util_scalapack_info.F... -make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util' Making all in md5 +make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util' make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util/md5' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util/md5' make[3]: Nothing to be done for '/build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwcutil.a'. @@ -95159,7 +95195,7 @@ converting tce_mrcc_ao2e.F to 64-bit integers for BLAS/LAPACK converting tce_subnxtask.F to 64-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 64-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.1255308 +Could not open file: tce_mrcc_sublock.F.3729083 converting eaf_mrcc.F to 64-bit integers for BLAS/LAPACK converting tce_t3ac_offset.F to 64-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 64-bit integers for BLAS/LAPACK @@ -95336,1845 +95372,7 @@ touch 32_to_64 make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src' make[1]: Leaving directory '/build/reproducible-path/nwchem-7.3.1' - debian/rules override_dh_auto_test -make[1]: Entering directory '/build/reproducible-path/nwchem-7.3.1' -dh_testdir -for mpi_flavor in openmpi mpich; do \ - export NWCHEM_TOP=/build/reproducible-path/nwchem-7.3.1/build-${mpi_flavor}; \ - export NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries/; \ - export NWCHEM_NWPW_LIBRARY=${NWCHEM_TOP}/src/nwpw/libraryps/; \ - export RUNTESTS=${NWCHEM_TOP}/QA/runtests.mpi.unix; \ - export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/bin/LINUX64/nwchem}; \ - (cd /build/reproducible-path/nwchem-7.3.1/build-${mpi_flavor}/QA && if [ "" = "yes" ]; then \ - ../debian/testsuite all; \ - else \ - ../debian/testsuite; \ - fi); \ -done --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - Mpirun number of processors option is assumed to be: - -np - If this is not the case then please do: - setenv MPIRUN_NPOPT - where is the number of processors option for - your mpirun. - - Running tests/dft_he2+/dft_he2+ - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/qmmm_grad0/qmmm_grad0 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/auh2o/auh2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/autosym/autosym - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/h2mp2/h2mp2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/h2o/h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/hess_h2o/hess_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/prop_h2o/prop_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/geom_zmatrix/geom_zmatrix - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/rimp2_ne/rimp2_ne - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/small_intchk/small_intchk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tagcheck/tagcheck - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/testtab/testtab - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/h2o_dk/h2o_dk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/cosmo_h2o/cosmo_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/ch5n_nbo/ch5n_nbo - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/h2s_finite/h2s_finite - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/pyqa3/pyqa3 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/startag/startag - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/esp/esp - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/esp_uhf/esp_uhf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/dft_bsse/dft_bsse - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/dplot_dft/dplot_dft - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/dft_meta/dft_meta - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/dft_mpwb1khf/dft_mpwb1khf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/prop_uhf_h2o/prop_uhf_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/et_zn_dimer/et_zn_dimer - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/vectors_rotate/vectors_rotate - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/sad_ch3hf/sad_ch3hf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/band/band - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/pspw/pspw - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/pspw_stress/pspw_stress - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/mcscf_ch2/mcscf_ch2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/dft_li2freq/dft_li2freq - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/n2_ccsd/n2_ccsd - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tddft_h2o/tddft_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tce_ipccsd_f2/tce_ipccsd_f2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/mp2_scs_n2/mp2_scs_n2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tddftgrad_ch2o/tddftgrad_ch2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/water/water_md - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -cat: /build/reproducible-path/nwchem-7.3.1/build-openmpi/QA/testoutputs/water_md.err: No such file or directory - - Running tests/water/water_pme - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -cat: /build/reproducible-path/nwchem-7.3.1/build-openmpi/QA/testoutputs/water_pme.err: No such file or directory - - Running tests/pspw_md/pspw_md - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/cosmo_h3co/cosmo_h3co - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - -Failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - Mpirun number of processors option is assumed to be: - -np - If this is not the case then please do: - setenv MPIRUN_NPOPT - where is the number of processors option for - your mpirun. - - Running tests/dft_he2+/dft_he2+ - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/qmmm_grad0/qmmm_grad0 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/auh2o/auh2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/autosym/autosym - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/h2mp2/h2mp2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/h2o/h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/hess_h2o/hess_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/prop_h2o/prop_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/geom_zmatrix/geom_zmatrix - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/rimp2_ne/rimp2_ne - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/small_intchk/small_intchk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tagcheck/tagcheck - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/testtab/testtab - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/h2o_dk/h2o_dk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/cosmo_h2o/cosmo_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/ch5n_nbo/ch5n_nbo - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/h2s_finite/h2s_finite - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/pyqa3/pyqa3 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/startag/startag - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/esp/esp - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/esp_uhf/esp_uhf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/dft_bsse/dft_bsse - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/dplot_dft/dplot_dft - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/dft_meta/dft_meta - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/dft_mpwb1khf/dft_mpwb1khf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/prop_uhf_h2o/prop_uhf_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/et_zn_dimer/et_zn_dimer - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/vectors_rotate/vectors_rotate - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/sad_ch3hf/sad_ch3hf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/band/band - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/pspw/pspw - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/pspw_stress/pspw_stress - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/mcscf_ch2/mcscf_ch2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/dft_li2freq/dft_li2freq - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/n2_ccsd/n2_ccsd - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tddft_h2o/tddft_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tce_ipccsd_f2/tce_ipccsd_f2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/mp2_scs_n2/mp2_scs_n2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/tddftgrad_ch2o/tddftgrad_ch2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/water/water_md - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -cat: /build/reproducible-path/nwchem-7.3.1/build-mpich/QA/testoutputs/water_md.err: No such file or directory - - Running tests/water/water_pme - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -cat: /build/reproducible-path/nwchem-7.3.1/build-mpich/QA/testoutputs/water_pme.err: No such file or directory - - Running tests/pspw_md/pspw_md - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - - Running tests/cosmo_h3co/cosmo_h3co - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed --------------------------------------------------------------------------- -You requested support for remote tool connections, but no non-loopback -interfaces were found after applying any include or exclude directives: - - Include: NULL - Exclude: NULL - Available: lo - -Please adjust your include or exclude to allow selection of a -non-loopback interface. --------------------------------------------------------------------------- - -Failed -make[1]: [debian/rules:147: override_dh_auto_test] Error 48 (ignored) -make[1]: Leaving directory '/build/reproducible-path/nwchem-7.3.1' +dh: command-omitted: The call to "debian/rules override_dh_auto_test" was omitted due to "DEB_BUILD_OPTIONS=nocheck" create-stamp debian/debhelper-build-stamp dh_prep dh_installdirs @@ -97217,12 +95415,12 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.3.1' dh_md5sums dh_builddeb -dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.3.1-1_arm64.deb'. -dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.3.1-1_all.deb'. -dpkg-deb: building package 'nwchem' in '../nwchem_7.3.1-1_all.deb'. dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.3.1-1_arm64.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.3.1-1_arm64.deb'. +dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.3.1-1_arm64.deb'. dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.3.1-1_arm64.deb'. +dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.3.1-1_all.deb'. +dpkg-deb: building package 'nwchem' in '../nwchem_7.3.1-1_all.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.3.1-1_arm64.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.3.1-1_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -97230,12 +95428,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/563737/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/563737/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/2663210 and its subdirectories -I: Current time: Fri Dec 11 22:42:32 -12 2026 -I: pbuilder-time-stamp: 1797072152 +I: removing directory /srv/workspace/pbuilder/563737 and its subdirectories +I: Current time: Sun Nov 9 20:31:15 +14 2025 +I: pbuilder-time-stamp: 1762669875