Diff of the two buildlogs: -- --- b1/build.log 2025-11-10 16:15:01.402503449 +0000 +++ b2/build.log 2025-11-10 17:56:19.489765162 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Dec 13 08:17:43 -12 2026 -I: pbuilder-time-stamp: 1797193063 +I: Current time: Tue Nov 11 06:15:51 +14 2025 +I: pbuilder-time-stamp: 1762791351 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/forky-reproducible-base.tgz] I: copying local configuration @@ -29,53 +29,85 @@ dpkg-source: info: applying detect_mpi.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/2870280/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/3763284/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 10 16:17 /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/3763284/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/3763284/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='forky' - HOME='/root' - HOST_ARCH='arm64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="3" [2]="3" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.3.3(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 nocheck' + DIRSTACK=() + DISTRIBUTION=forky + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='493e5dca528e4c8380e62f9f6798e153' - 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='2870280' - PS1='# ' - PS2='> ' + INVOCATION_ID=f7228a72d36a4101be6b8c116ebf8c92 + 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=3763284 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.COFYmeQA/pbuilderrc_0M1v --distribution forky --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.COFYmeQA/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/bin/systemd-run' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.COFYmeQA/pbuilderrc_qOEF --distribution forky --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.COFYmeQA/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/2870280/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 10 12:30 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/3763284/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -288,7 +320,7 @@ Get: 139 http://deb.debian.org/debian forky/main arm64 python3.13-dev arm64 3.13.9-1 [504 kB] Get: 140 http://deb.debian.org/debian forky/main arm64 python3-dev arm64 3.13.7-1 [26.1 kB] Get: 141 http://deb.debian.org/debian forky/main arm64 libscalapack-mpich-dev arm64 2.2.2-1 [11.1 kB] -Fetched 117 MB in 2s (61.4 MB/s) +Fetched 117 MB in 0s (240 MB/s) Preconfiguring packages ... Selecting previously unselected package libexpat1:arm64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19964 files and directories currently installed.) @@ -751,8 +783,8 @@ Setting up tzdata (2025b-5) ... Current default time zone: 'Etc/UTC' -Local time is now: Sun Dec 13 20:20:07 UTC 2026. -Universal Time is now: Sun Dec 13 20:20:07 UTC 2026. +Local time is now: Mon Nov 10 16:17:27 UTC 2025. +Universal Time is now: Mon Nov 10 16:17:27 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/3763284/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for forky +I: user script /srv/workspace/pbuilder/3763284/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 @@ -921,24 +957,24 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -echo "# Request modules from user: pnnl" >> nwchem_config.h +cp util_module_avail_F.begin ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h -cp util_module_avail_F.begin ../util/util_module_avail.F -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h -echo "CONFIG_LIBS = " >> nwchem_config.h echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG +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 NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG +echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG @@ -9179,21 +9215,21 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "# Request modules from user: pnnl" >> 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 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_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "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 "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 "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG @@ -9211,20 +9247,20 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for 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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# 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 "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 The following subdirectories are built: >> NWCHEM_CONFIG 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 "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 @@ -9250,8 +9286,8 @@ test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64 Making libraries in 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 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 ; \ @@ -10806,14 +10842,6 @@ 107 | if(rtdb_get(rtdb, key, mt_int, num_elem, tagfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -geom_freeze.F:54:49: - - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 -...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). geom_numcore.F:112:54: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -10822,6 +10850,14 @@ 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-openmpi/src/geom' geom_getsym.F:87:16: @@ -10975,7 +11011,6 @@ 4082 | logical function geom_lst_get_coord(x,y,z,n,irc) | ^ note: '__result_geom_lst_get_coord' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/geom' geom_input.F:2890:72: 2890 | gamma = sign(gamma,aijkl) @@ -11026,6 +11061,7 @@ 6307 | integer n1,n2,n,itr,it,nn,ii | ^~ Warning: 'ii' may be used uninitialized [-Wmaybe-uninitialized] +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/geom' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/geom' 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 geom.o geom_input.o geom_input2.o geom_3d.o geom_2d.o geom_1d.o geom_numcore.o geom_checksum.o geom_print_ecce.o geom_freeze.o geom_fragment.o geom_getsym.o geom_driver_utils.o geom_hnd.o @@ -11084,12 +11120,12 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/inp' Making libraries in input make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/input' -Compiling memory_input.F... Compiling input_parse.F... +Compiling input_mem.F... +Compiling memory_input.F... Compiling input_set.F... Compiling input_title.F... Compiling get_inp_file.F... -Compiling input_mem.F... Compiling memory_def.F... Compiling speech_input.F... input_set.F:173:12: @@ -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 @@ -11130,10 +11166,10 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/pstat' Compiling pstat_init.F... Compiling pstat_term.F... -Compiling pstat_alloc.F... -Compiling pstat_on.F... Compiling pstat_off.F... +Compiling pstat_alloc.F... Compiling pstat_pr_all.F... +Compiling pstat_on.F... Compiling pstat_free.F... Compiling pstat_pr_han.F... Compiling pstat_pr_det.F... @@ -11146,8 +11182,8 @@ 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_f2c.c... Compiling rtdb.c... @@ -11218,8 +11254,8 @@ rtdb.c:547:7: note: 'status' declared here 547 | int status; | ^~~~~~ -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rtdb' Compiling hdbm.c... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rtdb' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rtdb/hdbm' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rtdb/hdbm' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwcutil.lock @@ -11238,13 +11274,13 @@ Making libraries in task make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/task' Compiling task_energy.F... -Compiling task_optimize.F... Compiling task_freq.F... -Compiling task_hessian.F... Compiling task_gradient.F... -Compiling task_thermo.F... -Compiling task_dynamics.F... +Compiling task_optimize.F... +Compiling task_hessian.F... Compiling task_et.F... +Compiling task_dynamics.F... +Compiling task_thermo.F... Compiling task_save_state.F... Compiling task.F... Compiling task_input.F... @@ -11265,14 +11301,7 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_dynamics.F:94:61: - - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_num_grad.F... task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11281,46 +11310,15 @@ 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_energy.F:284:59: - - 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_energy.F:68:57: +task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_energy.F:151:57: - - 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_energy.F:160:58: - - 160 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_energy.F:163:59: - - 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) - | 1 + | 2 ...... - 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) + 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)). +Compiling task_vscf.F... task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -11337,6 +11335,22 @@ 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)) @@ -11355,26 +11369,49 @@ 166 | logical status, ignore, numerical, analytic | ^~~~~~ note: 'status' was declared here -Compiling task_num_grad.F... -Compiling task_vscf.F... -task_gradient.F:560:50: +Compiling task_property.F... +Compiling task_dntmc.F... +task_energy.F:284:59: - 320 | $ numerical)) numerical = .false. - | 2 + 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 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: + 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_energy.F:68:57: - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 68 | 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 + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_property.F... -Compiling task_dntmc.F... +task_energy.F:151:57: + + 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) + | 1 +...... + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +task_energy.F:160:58: + + 160 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +...... + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +task_energy.F:163:59: + + 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) + | 1 +...... + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling task_bsse.F... task_optimize.F:145:55: 87 | if (.not. rtdb_get(rtdb, 'opt:driver', mt_log, 1, ousedriver)) @@ -11391,16 +11428,6 @@ 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_bsse.F... -Compiling task_jefftce.F... -task_dntmc.F:77:61: - - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -11417,8 +11444,15 @@ 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_dntmc.F:77:61: + + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_jefftce.F... task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -11435,6 +11469,10 @@ 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_ncc.F... +Compiling task_rfcf.F... +Compiling task_gwmol.F... +Compiling task_bsemol.F... task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11443,8 +11481,6 @@ 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_gwmol.F... -Compiling task_bsemol.F... Compiling task_aoints.F... Compiling task_nadtrc.F... task_gwmol.F:82:53: @@ -11487,24 +11523,6 @@ 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)) @@ -11545,6 +11563,24 @@ 564 | if (.not. rtdb_put( rtdb, ctmp, mt_int ,nmon, mmon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_aoints.F: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) @@ -11569,15 +11605,14 @@ Compiling gensym_extra.F... Compiling sym_vec_sym.F... Compiling ludcmp.F... -Compiling mprint.f... Compiling opprint.f... +Compiling mprint.f... Compiling sym_put_geom.F... Compiling spgen.F... -Compiling sym_map.F... Compiling sym_nwc.F... +Compiling sym_map.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 @@ -11588,23 +11623,24 @@ 32 | integer iop,lgth,unitf,print_level,i,j | ^~~~ note: 'lgth' was declared here +Compiling sym_grp_name.F... Compiling sym_ap_cart.F... +Compiling sym_cent_map.F... +Compiling sym_num_ops.F... +gensym.f:314:10: + + 314 | isym=nops*3 + | ^~~~ +Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] 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... Compiling sym_op_get.F... Compiling sym_pr_all.F... Compiling sym_geom_prj.F... -gensym.f:314:10: - - 314 | isym=nops*3 - | ^~~~ -Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] Compiling cross_prod.F... Compiling sym_op_cname.F... Compiling sym_pr_ops.F... @@ -11613,10 +11649,13 @@ Compiling sym_tr_bs_op.F... Compiling sym_bs_irrep.F... Compiling sym_op_type.F... -Compiling sym_char_tab.F... Compiling sym_pr_ctab.F... Compiling sym_inv_op.F... +Compiling sym_char_tab.F... Compiling sym_mo_adapt.F... +Compiling sym_g_sym.F... +Compiling wrcell.F... +Compiling dctr.f... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -11627,9 +11666,6 @@ 25 | integer class, op, ir, itrace, i | ^~~~~~ note: 'itrace' was declared here -Compiling sym_g_sym.F... -Compiling wrcell.F... -Compiling dctr.f... Compiling sym_irrepname.F... Compiling sym_abelian.F... Compiling sym_mol.F... @@ -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_bas_op.F... Compiling sym_mo_ap_op.F... +Compiling sym_bas_op.F... Compiling sym_bs_ir_id.F... Compiling sym_sh_pair.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/symmetry' @@ -11664,9 +11700,9 @@ Compiling util_sgroup.F... Compiling util_host.c... Compiling util_date.c... -Compiling input_echo.F... Compiling util_transpose.F... Compiling ga_iter_diag.F... +Compiling input_echo.F... Compiling ga_maxelt.F... Compiling nga_idamax.F... Compiling ga_pcg_min.F... @@ -11675,6 +11711,7 @@ Compiling ga_ran_fill.F... Compiling ga_mix.F... Compiling ga_list.F... +Compiling ga_it_proj.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -11693,14 +11730,9 @@ 83 | logical converged | ^~~~~~~~~ note: 'converged' was declared here -Compiling ga_it_proj.F... Compiling ga_screen.F... Compiling ga_get_diag.F... Compiling fortchar.c... -Compiling seq_output.F... -Compiling ga_mat2col.F... -Compiling util_ch_brd.F... -Compiling two_ind_trn.F... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -11709,6 +11741,10 @@ 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling seq_output.F... +Compiling ga_mat2col.F... +Compiling util_ch_brd.F... +Compiling util_pname.F... fortchar.c: In function 'fcrcv_': fortchar.c:80:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] 80 | } while ( clength == lenbuf && cstring[clength] != '\0'); @@ -11716,21 +11752,12 @@ fortchar.c:68:10: note: while referencing 'cstring' 68 | char cstring[FC_MAXLEN]; | ^~~~~~~ -Compiling util_pname.F... -util_ch_brd.F:35:42: - - 31 | call ga_brdcst(type, ls, mitob1, origin) - | 2 -...... - 35 | if (ls .gt. 0) call ga_brdcst(type, c, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling two_ind_trn.F... Compiling sread.F... Compiling swrite.F... Compiling banner.f... Compiling util_print.F... Compiling util_module_avail.F... -cp util_v_stub.F util_version.F swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -11739,21 +11766,40 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +cp util_v_stub.F util_version.F Compiling util_nwchem_version.F... +util_ch_brd.F:35:42: + + 31 | call ga_brdcst(type, ls, mitob1, origin) + | 2 +...... + 35 | if (ls .gt. 0) call ga_brdcst(type, c, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling util_ga_version.F... Compiling util_nwchem_paper.F... Compiling util_nwchem_srcdir.F... Compiling utilc_nwchem_srcdir.c... -Compiling utilc_mpic2f.c... Compiling util_mpic2f.F... +Compiling utilc_mpic2f.c... Compiling mk_fit_xf.F... Compiling int_2c_ga.F... -Compiling ga_local_mdot.F... Compiling ma_solve.F... +Compiling ga_local_mdot.F... Compiling util_cpusec.F... Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... +Compiling ga_trace_dg.F... +Compiling lcopy.f... +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). mk_fit_xf.F:95:10: 95 | If (Type .eq. 1) then @@ -11774,63 +11820,53 @@ 61 | Logical Status, DoSplit | ^~~~~~~ note: 'dosplit' was declared here -Compiling ga_trace_dg.F... -Compiling lcopy.f... Compiling util_legal.F... Compiling util_file_name.F... Compiling util_io_unit.F... Compiling util_speak.c... Compiling util_rtdb_speak.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_file_copy.c... -Compiling util_file_unlink.c... Compiling util_system.c... +Compiling util_file_unlink.c... Compiling util_sleep.c... -Compiling util_rtdb_state.F... util_system.c: In function 'util_system_': +Compiling util_rtdb_state.F... util_system.c:22:12: warning: unused variable 'Siginit' [-Wunused-variable] 22 | void (*Siginit)(); | ^~~~~~~ util_system.c:21:9: warning: unused variable 'i' [-Wunused-variable] 21 | int i; | ^ -Compiling ecce_print.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] -Compiling util_random.F... util_legal.F:320:15: 320 | integer len_newchr | ^~~~~~~~~~ note: 'len_newchr' was declared here -Compiling util_job.F... -Compiling util_getenv.F... util_file_copy.c: In function 'util_file_parallel_copy': -Compiling util_getarg.F... util_file_copy.c:74:34: warning: unused variable 'msgbuf' [-Wunused-variable] 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~ util_file_copy.c:74:22: warning: unused variable 'msgnread' [-Wunused-variable] 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ +Compiling ecce_print.c... +Compiling util_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 util_md_c.c... Compiling dgewr.F... -Compiling atoi.F... Compiling indint.F... Compiling util_wall_remain.c... +Compiling atoi.F... Compiling ga_normf.F... Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... @@ -11838,6 +11874,15 @@ Compiling movecs_ecce.F... Compiling get_density.F... Compiling moeig_read.F... +corr_mk_ref.F:384:14: + + 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 384 | $ NFrzVir) ) Then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util_debug.c... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -11846,15 +11891,16 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_debug.c... -corr_mk_ref.F:384:14: +nw_inp_from_file.F:46:72: - 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)). + 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 util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -11887,16 +11933,9 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nw_inp_from_file.F:46:72: - - 46 | end - | ^ -Warning: '__result_nw_inp_from_characte' may be used uninitialized [-Wmaybe-uninitialized] -nw_inp_from_file.F:1:44: - - 1 | logical function nw_inp_from_character(rtdb, string) - | ^ -note: '__result_nw_inp_from_characte' was declared here +Compiling util_erf.F... +Compiling util_cflush.c... +Compiling util_ascii_plot.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -11913,14 +11952,15 @@ 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... Compiling ga_it2.F... Compiling ga_lkain_ext.F... Compiling ma_print.F... Compiling freeze_input.F... +Compiling ga_extra.F... +Compiling util_test.F... +Compiling util_ga_test.F... +Compiling util.c... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -11929,13 +11969,11 @@ 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ga_extra.F... -Compiling util_test.F... -Compiling util_ga_test.F... -Compiling util.c... Compiling util_patch_test.F... Compiling util_ndim_test.F... Compiling util_perf_test.F... +Compiling util_test_lu.F... +Compiling util_test_eig.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -12016,7 +12054,7 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_test_lu.F... +Compiling util_dra_test.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -12081,7 +12119,7 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling util_test_eig.F... +Compiling util_eaf_test.F... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -12154,7 +12192,6 @@ 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_dra_test.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -12171,7 +12208,6 @@ 54 | call ga_put(g_a,i, i, j, j, znumber, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_eaf_test.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -12198,7 +12234,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling util_sf_test.F... Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -12231,6 +12266,9 @@ 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: 95 | & converge_precond)) @@ -12263,8 +12301,6 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_xyz.F... -Compiling util_ma.F... Compiling util_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... Compiling util_dgeev.F... @@ -12280,6 +12316,7 @@ Compiling nwmolden.F... Compiling ao_1prdm_read.F... Compiling ao_1prdm_write.F... +Compiling util_strips.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -12290,11 +12327,10 @@ 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... +Compiling util_isnan.c... Compiling util_gpu_affinity.F... Compiling util_scalapack.F... Compiling util_norm2.F... @@ -12308,8 +12344,8 @@ Compiling linux_printaff.c... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util' Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util/md5' Compiling util_version.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/util/md5' Compiling util_scalapack_info.F... util_md.F:852:72: @@ -12331,6 +12367,53 @@ 824 | integer idim,i,j,k,l,m | ^ note: 'k' was declared here +Compiling md5wrap.c... +Compiling md5.c... +md5.c: In function 'MD5Init': +md5.c:104:6: warning: old-style function definition [-Wold-style-definition] + 104 | void MD5Init (context) + | ^~~~~~~ +md5.c: In function 'MD5Update': +md5.c:120:6: warning: old-style function definition [-Wold-style-definition] + 120 | void MD5Update (context, input, inputLen) + | ^~~~~~~~~ +md5.c: In function 'MD5Final': +md5.c:162:6: warning: old-style function definition [-Wold-style-definition] + 162 | void MD5Final (digest, context) + | ^~~~~~~~ +md5.c: In function 'MD5Transform': +md5.c:191:13: warning: old-style function definition [-Wold-style-definition] + 191 | static void MD5Transform (state, block) + | ^~~~~~~~~~~~ +md5.c: In function 'Encode': +md5.c:284:13: warning: old-style function definition [-Wold-style-definition] + 284 | static void Encode (output, input, len) + | ^~~~~~ +md5.c: In function 'Decode': +md5.c:302:13: warning: old-style function definition [-Wold-style-definition] + 302 | static void Decode (output, input, len) + | ^~~~~~ +md5.c: In function 'MD5_memcpy': +md5.c:317:13: warning: old-style function definition [-Wold-style-definition] + 317 | static void MD5_memcpy (output, input, len) + | ^~~~~~~~~~ +md5.c: In function 'MD5_memset': +md5.c:330:13: warning: old-style function definition [-Wold-style-definition] + 330 | static void MD5_memset (output, value, len) + | ^~~~~~~~~~ +md5wrap.c: In function 'checksum_update': +md5wrap.c:61:25: warning: passing argument 2 of 'MD5Update' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] + 61 | MD5Update(&context, buf, (unsigned int) len); + | ^~~ +In file included from md5wrap.c:4: +md5.h:38:28: note: expected 'unsigned char *' but argument is of type 'const void *' + 38 | void MD5Update (MD5_CTX *, unsigned char *, unsigned int); + | ^~~~~~~~~~~~~~~ +/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 +md5wrap.c: At top level: +md5wrap.c:109:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] + 109 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) + | ^~~~~~~~~~~~~~~~~~~~~~ ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -12381,54 +12464,9 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling md5.c... -Compiling md5wrap.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': -/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 -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' +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 ga_matpow.F... Compiling util_pack.F... Compiling dabssum.F... @@ -12451,11 +12489,18 @@ Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.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 stpr_sjacobi.F... +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 +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_memcpy.c... Compiling ga_accback.c... +Compiling ga_asymmetr.c... +Compiling util_gnxtval.c... +Compiling util_mirror.F... +Compiling nxtask.F... +Compiling ga_copy_dz.F... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -12466,24 +12511,15 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^~~~~~~~~~ note: 'rnorm_prev' was declared here -Compiling ga_asymmetr.c... -Compiling util_gnxtval.c... -Compiling nxtask.F... -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 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, | ^~~~~~~~~~~~~~~~~~~~~~~~~~~ ga_accback.c: In function 'nga_access_callback_release_': -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' 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... nxtask.F:125:72: @@ -12496,8 +12532,13 @@ | ^ note: '__result_nxtask0' was declared here Compiling util_test_cholesky.F... -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] 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... +Compiling zsum.f... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -12506,22 +12547,6 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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=] - 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) @@ -12542,6 +12567,17 @@ 932 | I = NOS + 1 - II | ^ note: 'i' was declared here +util_talker.c: In function 'util_talker_': +util_talker.c:88:76: warning: '%s' directive output may be truncated writing up to 255 bytes into a region of size 99 [-Wformat-truncation=] + 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", + | ^~ + 89 | addr_name_buf); + | ~~~~~~~~~~~~~ +util_talker.c:88:9: note: 'snprintf' output between 10 and 265 bytes into a destination of size 108 + 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 89 | addr_name_buf); + | ~~~~~~~~~~~~~~ util_rsg.f:102:16: 102 | if (e2(m) .le. c) go to 120 @@ -12620,12 +12656,12 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/bq' Making libraries in cons make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/cons' -Compiling cons.F... Compiling cons_input.F... +Compiling cons.F... Compiling cons_utils.F... Compiling cons_springs.F... -Compiling cons_data.F... Compiling cons_rtdb.F... +Compiling cons_data.F... cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then @@ -12672,8 +12708,8 @@ Compiling mxcombv1.F... Compiling sum.F... Compiling maxx.F... -Compiling mxsubs.F... Compiling peigs_dgop.F... +Compiling mxsubs.F... mxsubs.F:571:16: 571 | ireslt = mxwrit (data,isize,ito,itype) @@ -12727,7 +12763,8 @@ Compiling exact_mem.F... Compiling exactd_mem.F... Compiling int_1cg.F... -Compiling int_1e3ov.F... +Compiling int_2e2c.F... +Compiling int_1estv.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -12735,20 +12772,19 @@ :10:0: note: this is the location of the previous definition -Compiling int_1estv.F... -Compiling int_2e2c.F... -Compiling int_2e3c.F... +Compiling int_1e3ov.F... Compiling int_acc.F... +Compiling int_2e3c.F... +Compiling int_chk_init.F... +Compiling int_chk_sh.F... Compiling int_canon.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS Warning: 'USE_TEXAS' redefined -Compiling int_chk_init.F... :10:0: note: this is the location of the previous definition -Compiling int_chk_sh.F... Compiling int_func_c.F... Compiling int_init.F... Compiling int_l1e3ov.F... @@ -12765,11 +12801,10 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling int_l1epe.F... -Compiling int_l2e3c.F... Compiling int_l2e2c.F... +Compiling int_l2e3c.F... Compiling int_lgen1e.F... Compiling int_mem.F... -Compiling int_mpolel.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -12778,16 +12813,19 @@ 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling int_mpolel.F... Compiling int_mpole.F... Compiling int_nint.F... Compiling int_pgen1e.F... Compiling int_projpole.F... Compiling int_term.F... +Compiling intd_1eh1.F... int_mpole.F:315:72: 315 | if (Li.eq.-1) i_gen = i_gen_save | ^ Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] +Compiling intd_1eov.F... int_mpole.F:103:15: 103 | integer i_gen_save, j_gen_save @@ -12808,13 +12846,11 @@ 168 | if (Li.eq.-1) i_gen = i_gen_save | ^ Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] -Compiling intd_1eh1.F... int_projpole.F:88:15: 88 | integer i_gen_save | ^~~~~~~~~~ note: 'i_gen_save' was declared here -Compiling intd_1eov.F... Compiling intd_1eke.F... Compiling int_1er.F... Compiling intd_2e2c.F... @@ -12822,6 +12858,7 @@ Compiling intd_2e4c.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) @@ -12830,7 +12867,7 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intbd_init4c.F... +Compiling intbd_2e4c.F... intd_2e4c.F:286:21: 286 | call ycopy(3,0.0d00,0,roff,1) @@ -12839,6 +12876,7 @@ 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 intbdd_init4c.F... intd_2e4c.F:307:31: 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) @@ -12847,7 +12885,7 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intbd_2e4c.F... +Compiling intbdd_2e4c.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -12856,11 +12894,7 @@ 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intbdd_init4c.F... -Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... -Compiling intdd_1eh1.F... -Compiling intdd_1eov.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -12869,6 +12903,7 @@ 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intdd_1eh1.F... intbd_2e4c.F:293:32: 227 | call ycopy (numint,eri,1,scr,1) @@ -12877,8 +12912,6 @@ 293 | call ycopy((3*nint_s),0.0d00,0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intdd_2e2c.F... -Compiling intdd_2e4c.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -12887,10 +12920,20 @@ 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_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... Compiling intp_1eke.F... Compiling intp_1eov.F... +Compiling intp_1epe.F... +Compiling intp_2e2c.F... +Compiling intp_2e3c.F... +Compiling intp_mpole.F... +Compiling intp_2e3ct.F... +Compiling intp_1e1cpe.F... +Compiling intp_mpolel.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -12899,35 +12942,23 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intp_1epe.F... -Compiling intp_2e2c.F... -Compiling intp_2e3c.F... -Compiling intp_mpole.F... -Compiling intp_1e1cpe.F... -Compiling intp_2e3ct.F... Compiling intp_txyz.F... -Compiling intp_mpolel.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 + | ^ +Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] intp_mpolel.F:202:10: 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then | ^ Warning: 'num_int' is used uninitialized [-Wuninitialized] -Compiling intpd_1epe.F... intp_mpolel.F:121:40: 121 | integer l_int, ij_int, ij_int_x, num_int | ^~~~~~~ note: 'num_int' declared here -Compiling intpd_2e2c.F... -Compiling intpd_2e3c.F... -intp_mpole.F:203:72: - - 203 | if (Li.eq.-1) i_gen = i_gen_save - | ^ -Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] intp_mpole.F:83:15: 83 | integer i_gen_save, j_gen_save @@ -12943,7 +12974,12 @@ 83 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here +Compiling intpd_1eke.F... +Compiling intpd_1eov.F... +Compiling intpd_1epe.F... +Compiling intpd_2e2c.F... Compiling intpd_2e3ct.F... +Compiling intpd_2e3c.F... Compiling intpd_mpolel.F... Compiling intso_1e.F... Compiling intd_1eso.F... @@ -12960,9 +12996,9 @@ Compiling int_giaobq10.F... Compiling int_giao_2e.F... Compiling int_pso.F... +Compiling int_dso.F... Compiling int_ops.F... Compiling intd_1epot.F... -Compiling int_dso.F... Compiling intd_1epot_cosmo.F... Compiling int_veloc.F... Compiling int_angmom.F... @@ -12993,18 +13029,15 @@ Compiling hf3mkr.f... Compiling hf3pot.F... Compiling defNxyz.F... -Compiling getNxyz.F... Compiling matchNxyz.F... -Compiling hf1.F... +Compiling getNxyz.F... Compiling hf1mke3.f... +Compiling hf1.F... Compiling hf1mkr.f... Compiling hf1set3.F... -Compiling hf2.F... Compiling hf2mkr.F... +Compiling hf2.F... Compiling hf2oi.f... -Compiling hf3OIs.f... -Compiling hfabc.f... -Compiling hfctr3.f... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -13015,6 +13048,9 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^~~ note: 'npp' declared here +Compiling hf3OIs.f... +Compiling hfabc.f... +Compiling hfctr3.f... Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... @@ -13213,21 +13249,21 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/deriv' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/deriv' Compiling hf1d.F... -Compiling hfd2oi.f... Compiling hf2d.F... +Compiling hfd2oi.f... Compiling hfderi.F... -Compiling hfdnai.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... hf1d.F:50:38: 50 | & O2I,KEI,NAI,canAB,dryrun,W0,maxW0, | 1 Warning: Rank mismatch in argument 'w0' at (1) (rank-1 and scalar) +Compiling hf2d_3a.F... Compiling hf2d_3a2b.F... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... @@ -13279,6 +13315,311 @@ 805 | s=zero | ^ note: 'zero' was declared here +assemblx.F:1438:72: + + 1438 | * bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1456:72: + + 1456 | * bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1473:72: + + 1473 | * bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1491:72: + + 1491 | * bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1506:72: + + 1506 | * bl(indx),ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1519:72: + + 1519 | * bl(indx), ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1531:72: + + 1531 | * bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1543:72: + + 1543 | * bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1555:72: + + 1555 | * bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1567:72: + + 1567 | * bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1582:72: + + 1582 | * lck,lcij,bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1593:72: + + 1593 | * lcl,lcij,bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1604:72: + + 1604 | * lci,lckl,bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1615:72: + + 1615 | * lcj,lckl,bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1626:72: + + 1626 | * lcij,lckl,bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:680:72: + + 680 | * bl(idx1),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:680:72: + + 680 | * bl(idx1),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:698:72: + + 698 | * bl(idx1),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:698:72: + + 698 | * bl(idx1),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:715:72: + + 715 | * bl(idx2),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:715:72: + + 715 | * bl(idx2),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:733:72: + + 733 | * bl(idx2),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:733:72: + + 733 | * bl(idx2),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:748:72: + + 748 | * bl(idx1),bl(indx),ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:748:72: + + 748 | * bl(idx1),bl(indx),ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:761:72: + + 761 | * bl(idx2),bl(indx), ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:761:72: + + 761 | * bl(idx2),bl(indx), ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: + + 773 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: + + 773 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: + + 773 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: + + 785 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: + + 785 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: + + 785 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: + + 797 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: + + 797 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: + + 797 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: + + 809 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: + + 809 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: + + 809 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: + + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: + + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: + + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: + + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: + + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: + + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: + + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: + + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: + + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: + + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: + + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: + + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: + + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: + + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: + + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:55:72: + + 55 | * bl(ibuf2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:64:72: + + 64 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:69:72: + + 69 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:76:72: + + 76 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:81:72: + + 81 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:91:72: + + 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:96:72: + + 96 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -13529,6 +13870,74 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +amshift.F:82:72: + + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: + + 141 | * bl(indxx),lni*lnj,lnk*lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: + + 168 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: + + 180 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: + + 195 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: + + 219 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: + + 251 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: + + 299 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +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) spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -13624,6 +14033,11 @@ 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:523:25: + + 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) @@ -13699,11 +14113,6 @@ 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'ijklpres' 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) spec_calcint.F:406:72: 406 | * bl(isymm),nblspec) @@ -13754,111 +14163,41 @@ 1404 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' 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) -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_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: - - 195 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1455:72: 1455 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: - - 1455 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -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) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -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:893:72: +texas_face.F:1757:25: - 893 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1438:72: + 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: - 1438 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: + 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: - 893 | * isbl_size,isbl_point) + 84 | * bl(nblock1),nbl1,nbl2,nbl4) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) spec_block.F:94:72: 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_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_block.F:94:72: 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_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_block.F:114:72: 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) @@ -13889,56 +14228,6 @@ 122 | * bl(mxsize),bl(mxpair)) | 1 Warning: Type mismatch in argument 'mxpair' 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_block.F:41:72: 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) @@ -13949,46 +14238,11 @@ 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -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_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) @@ -14019,306 +14273,126 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1456:72: - - 1456 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1473:72: - - 1473 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1491:72: - - 1491 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1506:72: - - 1506 | * bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1519:72: - - 1519 | * bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1531:72: - - 1531 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1543:72: - - 1543 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1555:72: - - 1555 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1567:72: - - 1567 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1582:72: - - 1582 | * lck,lcij,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1593:72: - - 1593 | * lcl,lcij,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1604:72: - - 1604 | * lci,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1615:72: - - 1615 | * lcj,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1626:72: - - 1626 | * lcij,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: - - 680 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: - - 680 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:698:72: - - 698 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:698:72: - - 698 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:715:72: - - 715 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:715:72: - - 715 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: - - 733 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: - - 733 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:748:72: - - 748 | * bl(idx1),bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:748:72: - - 748 | * bl(idx1),bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: - - 761 | * bl(idx2),bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: - - 761 | * bl(idx2),bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: - - 797 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: - - 797 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: - - 797 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: - - 809 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: +spec_calcint.F:1455:72: - 809 | * bl(idx1),bl(idx2),bl(indx)) + 1455 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: - 809 | * bl(idx1),bl(idx2),bl(indx)) + 1459 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 1459 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 893 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 893 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 897 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 897 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 1793 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 1793 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 1815 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 1815 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 1819 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 1819 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 1237 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 1237 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 1241 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 1241 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:55:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 55 | * bl(ibuf2),bl(indx)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:64:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 64 | * bl(iaax),bl(ibbx),bl(iccx)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:69:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 69 | * bl(iaax),bl(ibbx),bl(iccx)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:76:72: +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 76 | * bl(iaax),bl(ibbx),bl(iccx)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:81:72: +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: - 81 | * bl(iaax),bl(ibbx),bl(iccx)) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:91:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: - 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:96:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: - 96 | * bl(iaax),bl(ibbx),bl(iccx)) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) Compiling precalc2.F... Compiling prepint.F... precalc2.F:34:72: @@ -14401,45 +14475,7 @@ 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -texas_face.F: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) Compiling lab_reorder.F... -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 rt123.F... Compiling shells.F... Compiling time.f... @@ -14550,11 +14586,10 @@ 7 | #define USE_TEXAS Warning: 'USE_TEXAS' redefined +Compiling uniq_pairs.F... :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 ) @@ -14575,6 +14610,7 @@ 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +Compiling transfor.F... precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -14616,8 +14652,6 @@ | ^~~~~~ note: 'factab' was declared here Compiling gencon.f... -Compiling derivat.F... -Compiling convert.f... gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -14633,39 +14667,11 @@ 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... -trobsa.F:292:72: - - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: - - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: - - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: - - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: - - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) spec_destiny.F:341:72: 341 | icfx(integ_n0)=iix(1) @@ -14706,6 +14712,36 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +trobsa.F:292:72: + + 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:329:72: + + 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:348:72: + + 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:364:72: + + 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:372:72: + + 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:382:72: + + 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) precalc2.F:579:72: 579 | fctpp= abs( est_ip*est_jp ) @@ -14893,8 +14929,8 @@ Compiling ecp_angint.f... Compiling ecp_angrad.f... Compiling ecp_bess_asy.F... -Compiling ecp_bess_pow.f... Compiling ecp_bessel.f... +Compiling ecp_bess_pow.f... Compiling ecp_c2slower.f... Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... @@ -14909,6 +14945,9 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling ecp_cstrans.F... +Compiling ecp_down_m.f... +Compiling ecp_gaussq.f... +Compiling ecp_init_c2s.F... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -14919,9 +14958,6 @@ 20 | double precision wa,wb,wc,zero,half | ^~ note: 'wa' was declared here -Compiling ecp_down_m.f... -Compiling ecp_gaussq.f... -Compiling ecp_init_c2s.F... Compiling ecp_init_con.F... Compiling ecp_int0.F... Compiling ecp_int1.F... @@ -14958,7 +14994,6 @@ Compiling ecp_t1_Q3int.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... @@ -14992,11 +15028,11 @@ Compiling hnd_vstat.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/NWints/hondo' Compiling hnd_whermt.F... -Compiling hnd_rt123.F... -Compiling hnd_root4.F... Compiling hnd_root5.F... -Compiling hnd_1emem.F... Compiling hnd_droot.F... +Compiling hnd_1emem.F... +Compiling hnd_root4.F... +Compiling hnd_rt123.F... Compiling hnd_init.F... Compiling hnd_set_acc.F... Compiling hnd_stvint.F... @@ -15005,6 +15041,7 @@ Compiling hnd_initd.F... Compiling hnd_d1emem.F... Compiling hnd_stvintd.F... +Compiling hnd_dderij.F... hnd_sxyz.F:18:51: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -15020,11 +15057,10 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^~ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_dderij.F... Compiling hnd_sd_ij.F... Compiling hnd_tvd_ij.F... -Compiling hnd_hlf_ij.F... Compiling hnd_ddtxyz.F... +Compiling hnd_hlf_ij.F... Compiling hnd_dervxyz.F... Compiling hnd_initdd.F... Compiling hnd_dd1emem.F... @@ -15033,10 +15069,10 @@ Compiling hnd_deriaj.F... Compiling hnd_terminate.F... Compiling hnd_denxyz.F... -Compiling hnd_giaoh01.F... Compiling hnd_elfder.F... -Compiling hnd_giaoh11.F... +Compiling hnd_giaoh01.F... Compiling hnd_giaol10.F... +Compiling hnd_giaoh11.F... Compiling hnd_giaos10.F... Compiling hnd_giaotv10.F... Compiling hnd_giaobq10.F... @@ -15069,7 +15105,6 @@ 81 | gnm(ig,1,n+1,2)=b00(ig,n)*gnm(ig,1,n,1)+d00(ig,1)*gnm(ig,1,n+1,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_jkbcdf.F... hnd_giagnm.F:82:29: 79 | do 100 n=2,nmax-1 @@ -15142,6 +15177,7 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... @@ -15157,8 +15193,8 @@ Compiling hnd_init_dso.F... Compiling hnd_init_1emtpl.F... Compiling hnd_init_pso.F... -Compiling hnd_veloc.F... Compiling hnd_init_ops.F... +Compiling hnd_veloc.F... Compiling hnd_angmom.F... Compiling hnd_dipxyz.F... Compiling hnd_init_dip.F... @@ -15191,6 +15227,11 @@ Compiling rel_onel.F... Compiling rel_mpole.F... Compiling rel_pvp.F... +Compiling rel_pot.F... +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 \\ @@ -15199,13 +15240,8 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_pot.F... -Compiling rel_pot2.F... -Compiling rel_2e4c_sf.F... -Compiling rel_LLSS.F... -Compiling rel_SSLL.F... -Compiling rel_SSSS.F... Compiling rel_init_con.F... +Compiling rel_SSSS.F... Compiling dmd_input.F... Compiling zora_input.F... Compiling x2c_input.F... @@ -15228,8 +15264,8 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_SSLLd.F... Compiling rel_LLSSd.F... +Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... rel_oneld_cosmo.F:115:15: @@ -15248,8 +15284,8 @@ make[4]: Entering 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' Compiling int_1edk_ga.F... -Compiling dk_input.F... Compiling dkdiv_energy.F... +Compiling dk_input.F... Compiling int_pxvp_ga.F... Compiling int_1edkso_ga.F... Compiling bas_create_uncont.F... @@ -15291,16 +15327,17 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/atomscf' Compiling orderd.F... Compiling atcond.F... -Compiling denat.F... Compiling outpud.F... -Compiling hamild.F... Compiling teigd.F... +Compiling denat.F... Compiling atomd.F... +Compiling hamild.F... Compiling denmad.F... Compiling jacod.F... Compiling pdfded.F... -Compiling cmergd.F... Compiling tracd.F... +Compiling cmergd.F... +Compiling densid.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -15309,7 +15346,6 @@ 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling densid.F... Compiling densid_z.F... Compiling oeigd.F... Compiling shalfd.F... @@ -15317,6 +15353,9 @@ Compiling creded.F... Compiling square.F... Compiling tramad.F... +Compiling datoms.F... +Compiling guess_mem.F... +Compiling starcd.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -15327,9 +15366,6 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^~ note: 'tt' was declared here -Compiling datoms.F... -Compiling guess_mem.F... -Compiling starcd.F... Compiling writel.F... Compiling printbasis.F... Compiling atscf_ecp.F... @@ -15352,11 +15388,21 @@ Compiling rhf_fock_2e.F... Compiling scf_lindep.F... Compiling ga_atom_blk.F... +Compiling scf_input.F... Compiling scf.F... Compiling schwarz_init.F... -Compiling scf_input.F... Compiling vectors_inp.F... Compiling int_1e_ga.F... +scf_lindep.F:69:51: + + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 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 schwarz_pr.F... +Compiling ga_orth_mos.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -15365,14 +15411,6 @@ 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -scf_input.F:79:64: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -15381,7 +15419,14 @@ 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling schwarz_pr.F... +scf_input.F:79:64: + + 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vectors_inp.F:248:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -15390,16 +15435,8 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -scf_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... +Compiling int2e_balance.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -15416,11 +15453,10 @@ 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling int2e_balance.F... Compiling vectors.F... Compiling scf_sym_scr.F... -Compiling mull_pop.F... Compiling ga_cont_blk.F... +Compiling mull_pop.F... Compiling matrix_exp.F... Compiling scf_pstat.F... Compiling schwarz_max.F... @@ -15428,18 +15464,25 @@ Compiling movecs_rotate.F... Compiling movecs_molden.F... Compiling ao_fock_2e.F... -int_1e_ga.F:727:72: +Compiling fock_2e.F... +Compiling fock_2e_et.F... +mull_pop.F:162:44: - 727 | ocache=ocache_save - | ^ -Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -Compiling movecs_lock.F... -int_1e_ga.F:646:15: + 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) + | 2 +...... + 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mull_pop.F:177:40: - 646 | logical ocache_save - | ^~~~~~~~~~~ -note: 'ocache_save' was declared here -Compiling fock_2e.F... + 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) + | 2 + 176 | do i = 1,nbf_at + 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling movecs_lock.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -15448,15 +15491,16 @@ 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_et.F... -int_1e_ga.F:444:72: +Compiling fock_2e_a.F... +Compiling print_aoints.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 movecs_lock.F:77:26: @@ -15467,25 +15511,16 @@ 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_a.F... -mull_pop.F:162:44: +int_1e_ga.F:444:72: - 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) - | 2 -...... - 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mull_pop.F:177:40: + 444 | ocache=ocache_save + | ^ +Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] +int_1e_ga.F:229:15: - 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) - | 2 - 176 | do i = 1,nbf_at - 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling print_aoints.F... -Compiling fock_2e_b.F... + 229 | logical ocache_save + | ^~~~~~~~~~~ +note: 'ocache_save' was declared here fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -15534,16 +15569,27 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling fock_2e_b.F... Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... Compiling rohf.F... -Compiling rohf_wrap.F... Compiling rohf_nr_sol.F... +Compiling rohf_wrap.F... Compiling rohf_canon.F... Compiling rohf_k2cf.F... Compiling rohf_precon.F... +Compiling rohf_shift.F... +Compiling rohf_step.F... +rohf.F:135:14: + + 135 | $ int_mb(k_irs), nmo) + | 1 +...... + 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -15640,15 +15686,62 @@ 341 | if (.not. ga_destroy(g_tmp2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_shift.F... -rohf.F:135:14: +vectors.F:1308:40: - 135 | $ int_mb(k_irs), nmo) - | 1 + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 ...... - 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)). + 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:1162:41: + + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 +...... + 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:195:43: + + 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors.F:77:41: + + 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +vectors.F:851:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:868:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: + + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 +...... + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -15697,9 +15790,9 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_step.F... Compiling rohf_rotate.F... Compiling scf_get_info.F... +Compiling rohf_hscale.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -15708,70 +15801,32 @@ 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... -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)). Compiling rohf_fock.F... -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: +Compiling rohf_fock2g.F... +Compiling scf_movecs.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... +Compiling rohf_dens.F... +scf_movecs.F:94:40: - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 + 16 | $ g_movecs)) + | 2 ...... - 868 | call ga_inquire(g_a, type, nrow, ncol) - | 1 + 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) -vectors.F:952:50: +scf_get_info.F:363:58: - 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then - | 2 + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 1 ...... - 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_fock2g.F... -Compiling scf_movecs.F... -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... + 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 movecs_phase.F... rohf_fock.F:256:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -15804,29 +15859,11 @@ 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) -Compiling rohf_hessv2.F... -scf_movecs.F:94:40: - - 16 | $ g_movecs)) - | 2 -...... - 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_dens.F... -Compiling movecs_phase.F... Compiling riscf_fock.F... -scf_get_info.F:363:58: - - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 -...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling riscf_init.F... Compiling riscf_list.F... Compiling riscf_tidy.F... +Compiling riscf_trans.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -15843,6 +15880,7 @@ 294 | $ g_tmp2, 1, nvir, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling do_riscf.F... rohf_hessv2.F:314:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -15939,11 +15977,6 @@ 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 do_riscf.F... -Compiling riscf_trans.F... -Compiling riscf_dovecs.F... -Compiling rohf_scat.F... -Compiling uhf.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -15952,15 +15985,17 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... +Compiling riscf_dovecs.F... +Compiling rohf_scat.F... riscf_list.F:101:40: 101 | logical function riscf_del_3c_ints (handle) | ^ Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] -Compiling print_integ_list.F... +Compiling uhf.F... +Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -16001,6 +16036,7 @@ 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling print_integ_list.F... Compiling print_1eints.F... Compiling riscf_square.F... Compiling riscf_io.F... @@ -16015,7 +16051,21 @@ Compiling movecs_pr_anal.F... Compiling rohf_lagr.F... Compiling rohf_diis.F... +vectors.F:997:72: + + 997 | end + | ^ +Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] Compiling rhf_fock.F... +vectors.F:873:39: + + 873 | logical function movecs_converged(rtdb, basis, scftype, filename) + | ^ +note: '__result_movecs_converged' was declared here +Compiling multipole.F... +Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... +Compiling localize.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -16037,24 +16087,99 @@ 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 multipole.F... -Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.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 int_dip_ga.F... Compiling fock_xc.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) Compiling fock_xc_dm3d.F... +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) Compiling fock_j_fit.F... +uhf.F:1592:32: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1592 | if (odebug) call ga_print(g_grad) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rohf_jkfac.F... fock_xc.F:119:54: 104 | & calc_type)) then @@ -16063,7 +16188,6 @@ 119 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling rohf_jkfac.F... fock_xc.F:196:28: 196 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) @@ -16106,6 +16230,15 @@ 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 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) +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +Compiling ga_get2eri.F... fock_xc_dm3d.F:121:54: 106 | & calc_type)) then @@ -16114,11 +16247,62 @@ 121 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling fock_2e_cam.F... -Compiling rohf_hessv3.F... -Compiling uhf_jkfac.F... -Compiling ga_get2eri.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 scf_frozemb.F... +Compiling print_integrals.F... +Compiling rohf_hessv2_ext.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -16167,12 +16351,6 @@ 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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 print_integrals.F... fock_xc_dm3d.F:297:72: 297 | do i=1,dims(1) @@ -16183,14 +16361,6 @@ 64 | integer dims(3),chunk(3) | ^~~~~~~ note: 'dims' declared here -uhf.F:2011:31: - - 429 | call movecs_fix_phase(g_movecs) - | 2 -...... - 2011 | call movecs_fix_phase(g_u) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) fock_xc_dm3d.F:292:72: 292 | g_dens(1)=g_dens_save(1) @@ -16201,86 +16371,6 @@ 75 | integer g_dens_3d,g_dens_save(2) | ^~~~~~~~~~~~~~ note: 'g_dens_save[0]' was declared here -uhf.F:1697:11: - - 361 | if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf)) - | 2 -...... - 1697 | $ max_precond_sub)) max_precond_sub = 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -uhf.F:813:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 813 | call ga_print(g_a_dens) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:814:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 814 | call ga_print(g_b_dens) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1005:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1005 | call ga_print(g_a_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1006:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1006 | call ga_print(g_a_exch) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1218:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1218 | call ga_print(g_a_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1219:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1219 | call ga_print(g_b_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1230:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1230 | call ga_print(cuhf_g_falpha) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1231:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1231 | call ga_print(cuhf_g_fbeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1592:32: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1592 | if (odebug) call ga_print(g_grad) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) localize.F:58:24: 58 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -16333,6 +16423,7 @@ 175 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +Compiling rohf_hessv3_ext.F... localize.F:185:36: 185 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) @@ -16359,75 +16450,10 @@ 863 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_hessv2_ext.F... -Compiling rohf_hessv3_ext.F... -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 uhf_hessv2_ext.F... Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... -scf_dump_evp_input.F:74:72: - - 74 | & action="write",status="replace") - | ^ -Warning: 'funit' may be used uninitialized [-Wmaybe-uninitialized] -scf_dump_evp_input.F:18:18: - - 18 | integer :: funit - | ^~~~~ -note: 'funit' declared here rohf_hessv2_ext.F:102:72: 102 | chunk(1) = dims(1) @@ -16451,6 +16477,16 @@ 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") + | ^ +Warning: 'funit' may be used uninitialized [-Wmaybe-uninitialized] +scf_dump_evp_input.F:18:18: + + 18 | integer :: funit + | ^~~~~ +note: 'funit' declared here uhf_hessv2_ext.F:3800:72: 3800 | chunk(1) = dims(1) @@ -16461,37 +16497,17 @@ 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... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/ddscf/fast' -Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... -Compiling fock_2e_c.F... +Compiling fock_2e_slab.F... Compiling fock_labscal.F... -Compiling fock_2e_task.F... -Compiling fock_scale.F... +Compiling fock_2e_c.F... Compiling fock_densc.F... +Compiling fock_scale.F... Compiling schwarz_atom.F... -Compiling comp4_ext.F... Compiling schwarz_sh.F... -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 comp4_ext.F... Compiling int2e_file.F... Compiling ao_replicated.F... fock_2e_lab.F:1609:46: @@ -16514,6 +16530,26 @@ 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 +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 @@ -16540,10 +16576,8 @@ Compiling anlfit.F... Compiling cart_trans.F... Compiling gauleg.f... -Compiling vsint.F... Compiling solver.F... -Compiling pot_shell.F... -Compiling fastj_direct.F... +Compiling vsint.F... solver.F:1030:15: 1029 | do j = 0,lmax @@ -16574,24 +16608,6 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -Compiling fastj_range.f... -vsint.F:999:72: - - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here -Compiling newfmm.F... -Compiling potential.F... -anlfit.F:615:72: - - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -16608,27 +16624,29 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vsint.F:999:72: + + 999 | n4=n5 + | ^ +Warning: 'n5' is used uninitialized [-Wuninitialized] +vsint.F:999:11: + + 999 | n4=n5 + | ^ +note: 'n5' was declared here +Compiling pot_shell.F... +Compiling fastj_direct.F... +anlfit.F:615:72: + + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] anlfit.F:598:39: 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^~~~ note: 'ptwo' was declared here -newfmm.F:1152:26: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -newfmm.F:1152:30: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling fastj_range.f... anlfit.F:615:72: 615 | D(1)=PTWO @@ -16639,6 +16657,18 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^~~~ note: 'ptwo' was declared here +Compiling newfmm.F... +fastj.F:1639:72: + + 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid + | ^ +Warning: 'potgrid' may be used uninitialized [-Wmaybe-uninitialized] +fastj.F:1256:41: + + 1256 | double precision x, y, z, potfmm, potgrid, fact + | ^~~~~~~ +note: 'potgrid' was declared here +Compiling potential.F... Compiling sint.F... sint.F:146:72: @@ -16650,17 +16680,23 @@ 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' -fastj.F:1639:72: +newfmm.F:1152:26: - 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid - | ^ -Warning: 'potgrid' may be used uninitialized [-Wmaybe-uninitialized] -fastj.F:1256:41: + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +newfmm.F:1152:30: - 1256 | double precision x, y, z, potfmm, potgrid, fact - | ^~~~~~~ -note: 'potgrid' was declared here + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +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 @@ -16671,36 +16707,6 @@ 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^~~~~ note: 'start' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:36: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'xo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'yo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:40: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'yo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:44: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^~ -note: 'zo' was declared here fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -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 @@ -16827,23 +16863,31 @@ Making libraries in moints make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/moints' Compiling atwtest.F... -Compiling mointdriver.F... Compiling direct_mp2.F... +Compiling mointdriver.F... Compiling moints_1e.F... -Compiling moints_dbg.F... Compiling moints_gsh1.F... +Compiling moints_dbg.F... Compiling moints_mem.F... Compiling moints_mp2.F... -Compiling moints_stats.F... Compiling moints_full.F... +Compiling moints_stats.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/moints' -mointdriver.F:96:28: +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 + 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +moints_mp2.F:167:54: + + 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + | 2 +...... + 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). moints_stats.F:54:39: @@ -16877,22 +16921,14 @@ 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: +mointdriver.F:96:28: - 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 2 + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 ...... - 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 1 + 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) @@ -16924,8 +16960,8 @@ Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) Compiling moints_cutil.c... Compiling moints_aodisk.F... -Compiling moints_2x.F... Compiling moints_6x.F... +Compiling moints_2x.F... Compiling moints_semi.F... Compiling moints_aux2.F... moints_aodisk.F:1719:22: @@ -17057,8 +17093,8 @@ 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 +Compiling nwdft.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/include' nwdft.F:224:57: @@ -17074,14 +17110,22 @@ Making all in input_dft make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/input_dft' Compiling dft_inpana.F... -Compiling dft_rdinput.F... Compiling dft_input.F... -Compiling grid_inp.F... Compiling tol_inp.F... +Compiling grid_inp.F... Compiling xc_inp.F... +Compiling dft_rdinput.F... Compiling conv_inp.F... Compiling cdft_inp.F... Compiling occup_input.F... +tol_inp.F:70:57: + + 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) + | 2 +...... + 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) @@ -17106,14 +17150,6 @@ 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) -tol_inp.F:70:57: - - 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) - | 2 -...... - 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). cdft_inp.F:71:54: 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) @@ -17210,6 +17246,22 @@ 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: + + 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 2 +...... + 1093 | & mt_dbl, numfunc, cfac(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_inpana.F:1114:55: + + 1072 | if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then + | 2 +...... + 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). xc_inp.F:4106:55: 3902 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) @@ -17234,22 +17286,6 @@ 209 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dft_inpana.F:1093:28: - - 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 2 -...... - 1093 | & mt_dbl, numfunc, cfac(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_inpana.F:1114:55: - - 1072 | if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then - | 2 -...... - 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/input_dft' 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 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 @@ -17264,33 +17300,14 @@ Compiling dft_main0d.F... Compiling dft_scf.F... Compiling print_irrep_occp.F... -Compiling dft_scfutil.F... Compiling dft_fockbld.F... +Compiling dft_scfutil.F... Compiling dft_symbr.F... Compiling dft_pstat.F... Compiling fukui.F... -Compiling dft_diagn.F... -Compiling dft_dump_info.F... Compiling dft_canorg.F... -Compiling dft_fant.F... -dft_main0d.F:118:59: - - 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) - | 2 -...... - 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_main0d.F:193:51: - - 131 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then - | 2 -...... - 193 | if(.not.rtdb_get(rtdb,'zora:cutoff',mt_dbl,1,zoracutoff)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_printinfo.F... -Compiling dft_fock_efield.F... +Compiling dft_dump_info.F... +Compiling dft_diagn.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -17339,34 +17356,30 @@ 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_frac_mo.F... -Compiling dft_nwmolden.F... -dft_scfutil.F:109:72: +Compiling dft_fant.F... +dft_main0d.F:118:59: - 109 | & 1, 1, nbf_ao, 1, 1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -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)). + 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_printinfo.F... 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)). +Compiling dft_fock_efield.F... dft_fockbld.F:81:24: 81 | double precision time1_ke,time2_ke @@ -17402,6 +17415,21 @@ 82 | double precision time1_pot,time2_pot | ^~~~~~~~~ note: 'time2_pot' was declared here +Compiling dft_frac_mo.F... +dft_scfutil.F:109:72: + + 109 | & 1, 1, nbf_ao, 1, 1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +dft_scfutil.F:153:58: + + 151 | & frac_occ )) frac_occ=.false. + | 2 + 152 | c + 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dft_nwmolden.F... dft_scf.F:278:43: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -17434,6 +17462,14 @@ 460 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_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:743:61: 364 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) @@ -17506,15 +17542,17 @@ 2449 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_frac_mo.F:59:9: +dft_canorg.F:221:53: - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 ...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 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_spinflip.F... +Compiling dft_quickguess.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/scf_dft' dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -17523,8 +17561,6 @@ 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_quickguess.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/scf_dft' dft_diagn.F:170:72: 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 @@ -17583,8 +17619,8 @@ Compiling dft_s2_value.F... Compiling dft_scfcvg.F... Compiling diis_bld12.F... -Compiling diis_bsolve.F... Compiling diis_core.F... +Compiling diis_bsolve.F... Compiling diis_driver.F... Compiling diis_hamwgt.F... Compiling dft_fdist_init.F... @@ -17629,11 +17665,12 @@ Compiling dft_cg_guess.F... Compiling dft_cg_solve.F... Compiling dft_get_conv_info.F... -Compiling dft_roks_fock.F... Compiling dft_roks_energy.F... -Compiling dft_roks_hessv.F... +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... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -17642,9 +17679,6 @@ 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_nr_solve.F... -Compiling dft_roks_search_precond.F... -Compiling dft_roks_step_energy.F... dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -17653,7 +17687,10 @@ 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... dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -17662,24 +17699,6 @@ 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_uks_hessv_2e.F... -dft_cg_info.F:54:11: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 54 | $ nr_gswitch)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_uks_hessv.F... -dft_cg_info.F:60:56: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). dft_roks_fock.F:385:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -17688,14 +17707,6 @@ 385 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_cg_info.F:72:55: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_roks_fock.F:385:46: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -17728,58 +17739,48 @@ 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: - - 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 -Compiling dft_uks_nr_solve.F... -Compiling dft_uks_search_precond.F... -dft_roks_hessv_2e.F:265:72: +Compiling dft_uks_hessv.F... +dft_roks_fock.F:436:72: - 265 | & time2_2e-time1_2e + 436 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:24: +Compiling dft_uks_nr_solve.F... +dft_roks_fock.F:110:24: - 38 | 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_roks_hessv_2e.F:265:72: +dft_roks_fock.F:436:72: - 265 | & time2_2e-time1_2e + 436 | & time2_2e-time1_2e | ^ Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:34: +dft_roks_fock.F:110:34: - 38 | 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_roks_hessv_2e.F:371:72: +dft_roks_fock.F:473:72: - 371 | & time2_xc-time1_xc + 473 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:44: +dft_roks_fock.F:110:44: - 38 | 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_roks_fock.F:473:72: + + 473 | & time2_xc-time1_xc + | ^ +Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_fock.F:110:54: + + 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^~~~~~~~ +note: 'time2_xc' was declared here dft_cg_solve.F:120:11: 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. @@ -17788,65 +17789,100 @@ 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:371:72: +dft_cg_info.F:54:11: - 371 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:54: + 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: - 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:331:49: + 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: - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) 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: + 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: - 436 | & time2_2e-time1_2e + 265 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:24: +Compiling dft_uks_step_energy.F... +Compiling dft_uks_search_precond.F... +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 +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_uks_energy.F:331:49: + + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 +...... + 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_uks_hessv_2e.F:204:72: 204 | & time2_2e-time1_2e @@ -17887,6 +17923,26 @@ 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here +dft_uks_nr_solve.F:199:72: + + 199 | & time2_rot-time1_rot + | ^ +Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_nr_solve.F:46:24: + + 46 | double precision time1_rot, time2_rot + | ^~~~~~~~~ +note: 'time1_rot' was declared here +dft_uks_nr_solve.F:199:72: + + 199 | & time2_rot-time1_rot + | ^ +Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_nr_solve.F:46:35: + + 46 | double precision time1_rot, time2_rot + | ^~~~~~~~~ +note: 'time2_rot' was declared here dft_uks_energy.F:251:72: 251 | & time2_2e-time1_2e @@ -17927,26 +17983,6 @@ 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:24: - - 46 | double precision time1_rot, time2_rot - | ^~~~~~~~~ -note: 'time1_rot' was declared here -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:35: - - 46 | double precision time1_rot, time2_rot - | ^~~~~~~~~ -note: 'time2_rot' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/scf_dft_cg' 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 dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -17959,13 +17995,13 @@ Compiling dft_scf_so.F... Compiling dft_densmso.F... Compiling dft_mxovlso.F... -Compiling dft_gradients_so.F... Compiling grad_force_so.F... +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 diis_driver_so.F... Compiling diis_core_so.F... Compiling diis_bld12_so.F... dft_gradients_so.F:486:34: @@ -17985,56 +18021,18 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling diis_hamwgt_so.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) Compiling diis_refvec_so.F... -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: +grad_force_so.F:269:63: - 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) + 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 268 | $ ocdfit = .false. + 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling movecs_anal_so.F... +Compiling getv_coul.F... +Compiling getv_exch0.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -18099,24 +18097,57 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_coul.F... -grad_force_so.F:269:63: +dft_scf_so.F:311:37: - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 + 305 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 311 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling getv_exch0.F... +dft_scf_so.F:708:60: + + 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 708 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_scf_so.F:1289:48: + + 1254 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) + | 2 +...... + 1289 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_scf_so.F:1886:32: + + 1884 | call ecce_print1 ('iteration counter', mt_int, iter, 1) + | 2 + 1885 | call ecce_print1 ('iterative total energy difference', + 1886 | & mt_dbl, -etold+etnew, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_scf_so.F:2316:53: + + 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 2316 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_scf_so.F:2341:53: + + 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 2341 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling 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... -Compiling sym_mo_ap_op_so.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -18133,8 +18164,15 @@ 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, '+') @@ -18142,9 +18180,36 @@ 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 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... +Compiling dft_frac_mo_so.F... +Compiling xc_exso.F... +dft_scf_so.F:1760:72: + + 1760 | ihigh = nfilled + nmo_fon + nmo_fon2 + | ^ +Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] +dft_scf_so.F:60:15: + + 60 | integer nfilled, ilow, ihigh + | ^~~~~~~ +note: 'nfilled' was declared here sym_mo_adapt_so.F:343:18: 343 | if(i1 .eq. pair)i1 = i2 @@ -18165,8 +18230,6 @@ 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair | ^~ note: 'i2' was declared here -Compiling dft_scf_utils_so.F... -Compiling dft_frac_mo_so.F... dft_frac_mo_so.F:59:9: 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) @@ -18175,34 +18238,7 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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) - | 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 @@ -18236,10 +18272,10 @@ Compiling dft_3cincor.F... Compiling dft_mem3c.F... Compiling dft_fitcd.F... -Compiling dft_get2eri.F... Compiling dft_fitvc.F... -Compiling dft_genspm.F... +Compiling dft_get2eri.F... Compiling dft_getspm.F... +Compiling dft_genspm.F... Compiling dft_getvc.F... Compiling dft_n3c.F... dft_fitcd.F:93:33: @@ -18319,18 +18355,17 @@ 501 | double Gec_b0_rb,Gec_b0_rbrb; | ^~~~~~~~~ Compiling xc_eval_basis.F... -Compiling a_dist.F... Compiling eumac.F... Compiling qdist.F... +Compiling a_dist.F... Compiling scat_mat.F... Compiling setACmat.F... Compiling xc_becke88.F... -Compiling xc_dirac.F... Compiling xc_bnl.F... +Compiling xc_dirac.F... Compiling xc_dirac_screened.F... Compiling xc_fitv.F... Compiling xc_hfexch.F... -Compiling xc_lebedev.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -18339,6 +18374,7 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling xc_lebedev.F... Compiling xc_lyp88.F... Compiling xc_perdew86.F... Compiling xc_perdew91.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... @@ -18378,7 +18414,6 @@ 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac | ^ Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_gill96.F... xc_pbe96.F:30:24: 30 | double precision fac, facl @@ -18414,9 +18449,11 @@ 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... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -18457,10 +18494,9 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^~~~~ note: 'nlfac' was declared here -Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... -Compiling xc_oep.F... Compiling xc_ctpss03.F... +Compiling xc_oep.F... Compiling xc_sic_pert.F... Compiling xc_sic.F... Compiling localize_sic.F... @@ -18470,6 +18506,12 @@ Compiling xc_replicated.F... Compiling xc_ft97.F... Compiling xc_lb94.F... +Compiling xc_op.F... +Compiling xc_cs00.F... +Compiling xc_kop.F... +Compiling xc_bc95.F... +Compiling xc_xm05.F... +Compiling xc_cm05.F... xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -18555,19 +18597,92 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^~~~~~~~~~~~ note: 'd2fatnumdtda' was declared here -Compiling xc_cs00.F... -Compiling xc_op.F... -Compiling xc_kop.F... -Compiling xc_bc95.F... -Compiling xc_xm05.F... -Compiling xc_cm05.F... +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:33: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^~~~ +note: 'sss1' was declared here +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:39: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^~~~ +note: 'sss2' was declared here +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:45: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^~~~ +note: 'sss3' was declared here +xc_cm05.F:339:72: + + 339 | W = sss0+U*(sss1+U*(sss2+U*(sss3+U*sss4))) + | ^ +Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:51: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^~~~ +note: 'sss4' was declared here Compiling xc_xpw6.F... -Compiling xc_xvs98.F... +xc_cm05.F:220:72: + + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp1' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:37: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^~~~~ +note: 'sopp1' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at1' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:220:72: + + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp2' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:43: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^~~~~ +note: 'sopp2' was declared here +xc_cm05.F:220:72: + + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp3' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:50: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^~~~~ +note: 'sopp3' was declared here +xc_cm05.F:220:72: + + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp4' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:57: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^~~~~ +note: 'sopp4' was declared here xc_xm05.F:53:24: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 @@ -18673,92 +18788,13 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^~~ note: 'at9' was declared here -Compiling xc_xm06.F... +Compiling xc_xvs98.F... Compiling xc_cvs98.F... +Compiling xc_xm06.F... Compiling xc_cm06.F... -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:33: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss1' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:39: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss2' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:45: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss3' was declared here -xc_cm05.F:339:72: - - 339 | W = sss0+U*(sss1+U*(sss2+U*(sss3+U*sss4))) - | ^ -Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:51: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss4' was declared here Compiling xc_spbe96.F... Compiling xc_kt1.F... Compiling xc_ssbD_1.F... -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp1' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:37: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp1' was declared here -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp2' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:43: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp2' was declared here -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp3' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:50: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp3' was declared here -xc_cm05.F:220:72: - - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) - | ^ -Warning: 'sopp4' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:57: - - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^~~~~ -note: 'sopp4' was declared here Compiling xc_s12x.F... Compiling xc_cams12x.F... Compiling xc_camb88.F... @@ -18770,6 +18806,7 @@ 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 @@ -18855,10 +18892,10 @@ 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) @@ -18877,7 +18914,6 @@ xc_csogga.F:65:33: Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:33: Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:33: Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] -Compiling steric_energy.F... Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... @@ -18886,6 +18922,8 @@ Compiling ts_tf.F... Compiling ts_vw.F... Compiling xc_xn12.F... +Compiling xc_xscanl.F... +Compiling xc_cscan.F... Compiling xc_xscan.F... xc_xdm.F:29:56: @@ -18895,7 +18933,6 @@ 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_cscan.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -19011,7 +19048,8 @@ 211 | CC33 = -2.41834D+00 | ^~~~ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_xscanl.F... +Compiling xc_cscanl.F... +Compiling ts_pc.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -19167,9 +19205,8 @@ 159 | double precision dadp,dadg,dadt,dadr | ^~~~ note: 'dadt' was declared here -Compiling xc_cscanl.F... -Compiling ts_pc.F... Compiling xc_xncap.F... +Compiling xc_xr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -19230,9 +19267,10 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^~~~~~~~ note: 'dalphadt' was declared here -Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... Compiling xc_cr2scan.F... +Compiling xc_cr2scanl.F... +Compiling xc_hcth_extra.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -19258,8 +19296,6 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^~~~~ Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_cr2scanl.F... -Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... Compiling xc_vdw_main.F... @@ -19308,15 +19344,15 @@ Compiling dft_tstamp.F... Compiling dft_pstrace.F... Compiling get_col.F... -Compiling movecs_log.F... Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... +Compiling movecs_log.F... Compiling dft_frozemb_fde.F... Compiling int_1e_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... -Compiling dft_cholinv.F... Compiling dft_genutils.F... +Compiling dft_cholinv.F... dft_genutils.F:125:28: 36 | call ga_check_handle (g_a, @@ -19394,8 +19430,8 @@ Compiling grid_setang.F... Compiling grid_invariant.F... Compiling grid_list.F... -Compiling grid_setspac_params.F... Compiling grid_acc_def.F... +Compiling grid_setspac_params.F... grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -19405,62 +19441,12 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling grid_memory.F... -grid_invariant.F:235:19: - - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -...... - 235 | call ycopy(9,qrot,1,qin,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_invariant.F:107:22: - - 107 | call ycopy(9,qrot,1,c,1) - | 1 -...... - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_acc_def.F:336:57: - - 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_acc_def.F:598:56: - - 420 | & job_grid_acc)) - | 2 -...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling grid_update_rtdb.F... -Compiling grid_tasks.F... -Compiling grid_gen_pts.F... grid_list.F:143:25: 143 | if (r.lt.r1) then | ^ Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -grid_update_rtdb.F:33:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_update_rtdb.F:36:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_list.F:32:27: 32 | double precision r, r1, r2, r3, @@ -19496,6 +19482,56 @@ 33 | & r4, RR, q1 | ^~ note: 'r4' was declared here +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_tasks.F... +grid_update_rtdb.F:33:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_update_rtdb.F:36:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_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)). +Compiling grid_gen_pts.F... +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_setspac.F... grid_rtrunc.F:110:36: @@ -19525,11 +19561,20 @@ 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] +grid_checks.F:31:36: + + 31 | , k_iscr,l_iscr,k_rq,l_rq,iag_old + | ^~~~~~~ +note: 'iag_old' was declared here 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)) @@ -19538,16 +19583,7 @@ 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -grid_checks.F:66:72: - - 66 | iangquad=iag_old - | ^ -Warning: 'iag_old' may be used uninitialized [-Wmaybe-uninitialized] -grid_checks.F:31:36: - - 31 | , k_iscr,l_iscr,k_rq,l_rq,iag_old - | ^~~~~~~ -note: 'iag_old' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/grid' Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... @@ -19560,17 +19596,7 @@ Compiling grid_utils.F... Compiling grid_sympts.F... Compiling grid_qpts.F... -grid_sympts.F:146:17: - - 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) - | 1 -...... - 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling grid_quadv0.F... -Compiling grid_quadv0a.F... -Compiling grid_quadv0b.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -19581,9 +19607,59 @@ 36 | double precision ass,distnc,distnn,wsum | ^~~ note: 'ass' was declared here -Compiling grid_quadvc.F... +grid_sympts.F:146:17: + + 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) + | 1 +...... + 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling grid_quadv0a.F... +Compiling grid_quadv0b.F... Compiling grid_file.F... +Compiling grid_quadvc.F... Compiling grid_eaf.F... +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_quadv0.F:477:48: + + 218 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 477 | P (pname//'failed destroy',g_dens,GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0.F:642:51: + + 218 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 642 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0.F:804:60: + + 200 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 804 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_quadv0.F:936:47: + + 218 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 936 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -19648,46 +19724,6 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0.F:477:48: - - 218 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 477 | P (pname//'failed destroy',g_dens,GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:642:51: - - 218 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 642 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:804:60: - - 200 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 804 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:936:47: - - 218 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 936 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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 @@ -19813,6 +19849,22 @@ 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dftg_gridv0b.F:332:22: + + 294 | & natoms, 1,1,1, + | 2 +...... + 332 | N natoms, curatoms, ncuratoms, 1, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dftg_gridv0b.F:574:14: + + 549 | & 0d0,0,3*ncuratoms, + | 2 +...... + 574 | & curatoms, ncuratoms, 1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dftg_getxc.F:218:72: 218 | tol_rho = tol_rho_scf @@ -19841,22 +19893,6 @@ 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, - | 2 -...... - 332 | N natoms, curatoms, ncuratoms, 1, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dftg_gridv0b.F:574:14: - - 549 | & 0d0,0,3*ncuratoms, - | 2 -...... - 574 | & curatoms, ncuratoms, 1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -19889,8 +19925,8 @@ 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) -Compiling dftg_quadv0b.F... Compiling dftg_cdfit.F... +Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... Compiling dint_block_j.F... Compiling j_nucder_gen.F... @@ -19899,12 +19935,12 @@ Compiling dftg_gridssw.F... Compiling dftg_gridsswold.F... Compiling dftg_signf.F... -Compiling dftg_quadv0b_adft.F... dftg_grad2.F:35:45: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) +Compiling dftg_quadv0b_adft.F... dftg_grad2.F:35:51: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, @@ -19947,13 +19983,13 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/lr_tddft' Compiling tddft_energy.F... Compiling tddft_input.F... -Compiling tddft_init.F... Compiling tddft_memory.F... +Compiling tddft_init.F... Compiling tddft_iguess.F... Compiling tddft_dump.F... -Compiling tddft_transfm.F... Compiling tddft_davidson.F... Compiling tddft_contract.F... +Compiling tddft_transfm.F... Compiling tddft_epsilon.F... Compiling tddft_subspace.F... Compiling tddft_diagon.F... @@ -19973,14 +20009,14 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_energy.F:163:54: +tddft_davidson.F:262:51: - 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 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)). + 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_iguess.F:172:64: 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) @@ -19989,6 +20025,14 @@ 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: 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) @@ -19997,6 +20041,8 @@ 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... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20005,6 +20051,7 @@ 151 | if (.not.rtdb_get(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling tddft_dftinit.F... tddft_init.F:200:56: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20069,20 +20116,9 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 -...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling tddft_residual.F... -Compiling tddft_analysis.F... -Compiling tddft_dftinit.F... Compiling tddft_finalize.F... -Compiling tddft_fold.F... Compiling tddft_schmidt.F... +Compiling tddft_fold.F... Compiling tddft_bdtensor.F... Compiling tddft_patch.F... Compiling tddft_civecs_phase.F... @@ -20123,9 +20159,6 @@ Compiling tddft_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... -Compiling tddft_lanczos.F... -Compiling tddft_lanczos_tda.F... -Compiling tddft_dipole.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -20134,6 +20167,9 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... +Compiling tddft_dipole.F... Compiling tddft_prod_v.F... tddft_lanczos.F:144:10: @@ -20151,6 +20187,8 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_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. @@ -20167,7 +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... tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -20176,7 +20213,6 @@ 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)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/lr_tddft' tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -20215,8 +20251,21 @@ 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_mo.F... +Compiling tddft_grad_load_mo.F... +tddft_grad_input.F:45:19: + + 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) + | 2 +...... + 45 | & 1,solve_thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tddft_grad_load_xy.F... +Compiling tddft_grad_tp.F... +Compiling tddft_grad_compute_t.F... +Compiling tddft_grad_r.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -20225,7 +20274,6 @@ 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling tddft_grad_load_mo.F... tddft_gradient.F:475:61: 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -20242,17 +20290,7 @@ 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_grad_input.F:45:19: - - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 -...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tddft_grad_load_xy.F... -Compiling tddft_grad_tp.F... -Compiling tddft_grad_compute_t.F... +Compiling tddft_grad_compute_r.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -20277,15 +20315,18 @@ 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_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... -Compiling tddft_grad_solve_precond.F... +tddft_grad_compute_r.F:644:60: + + 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 +...... + 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_grad_trans_mo2ao.F:196:72: 196 | ahi(1) = ir @@ -20296,23 +20337,6 @@ 98 | integer iroot ! the first root to be transformed | ^~~~~ note: 'iroot' was declared here -tddft_grad_compute_r.F:644:60: - - 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 -...... - 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_grad_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 @@ -20323,12 +20347,26 @@ 98 | integer iroot ! the first root to be transformed | ^~~~~ note: 'iroot' was declared here +Compiling tddft_grad_epsilon.F... +Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... Compiling tddft_grad_g.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_dao.F... Compiling tddft_grad_get_dens.F... Compiling tddft_grad_compute_g.F... Compiling tddft_grad_grad_1e.F... +Compiling tddft_grad_grad_2e.F... +Compiling tddft_grad_make_2pdm.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -20337,12 +20375,13 @@ 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_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... +Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... +Compiling tddft_grad_fxc_l.F... tddft_grad_compute_g.F:826:42: 624 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -20367,24 +20406,23 @@ 953 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_gxc.F... -Compiling tddft_grad_irreg_acc.F... -Compiling tddft_grad_fxc_l.F... Compiling tddft_grad_fix_exc.F... Compiling tddft_grad_store_gradient.F... -Compiling tddft_grad_util_print.F... -Compiling tddft_grad_solve_load_x.F... -Compiling tddft_grad_solve_save_x.F... tddft_grad_irreg_acc.F:149:72: 149 | ld(2) = lenk | ^ Warning: 'lenk' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tddft_grad_util_print.F... tddft_grad_irreg_acc.F:63:15: 63 | integer lenk ! the number of consequetive functions in the | ^~~~ note: 'lenk' was declared here +Compiling tddft_grad_solve_load_x.F... +Compiling tddft_grad_solve_save_x.F... +Compiling tddft_grad_dxcdmat.F... +Compiling tddft_grad_dfxc.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -20393,8 +20431,6 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_dfxc.F... Compiling tddft_grad_quadv0b.F... Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... @@ -20418,10 +20454,11 @@ Compiling grid_moments.F... Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... -Compiling calc_zora_EFGZ4_SO.F... Compiling zora_getv_EFGZ4_SO.F... +Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... +Compiling calc_zora_NMRCS_SR.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -20438,18 +20475,8 @@ 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 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 - | 2 -...... - 281 | & mt_log,1,skip_csAOev)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -20457,15 +20484,16 @@ 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_EPR.F... -dft_zora_EPR.F:47:32: +dft_zora_utils.F:281:32: - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 + 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis + | 2 ...... - 426 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis - | 2 + 281 | & mt_log,1,skip_csAOev)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling zora_getv_EPR.F... +Compiling calc_zora_EPR.F... Compiling dft_zora_Hyperfine.F... dft_zora_utils.F:213:72: @@ -20477,20 +20505,12 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^~~~~~~ note: 'scf_dbl' was declared here -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: +dft_zora_EPR.F:47:32: - 66 | & mt_log,1,do_prntNMRCS)) ! FA + 47 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + 426 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_rhos.F:560:41: @@ -20549,6 +20569,22 @@ 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: @@ -20561,7 +20597,6 @@ 339 | double precision toac(2),coeffpol,toscale | ^~~~~~~~ note: 'coeffpol' was declared here -Compiling zora_getv_sf.F... dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -20582,29 +20617,28 @@ 458 | integer noc1 ! Total # of occupied MOs | ^~~~ note: 'noc1' declared here +Compiling zora_getv_sf.F... Compiling zora_getv_so.F... -zora_getv_sf.F:293:72: +zora_getv_so.F:282:72: - 293 | g_dens(1)=g_dens0(1) + 282 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:28: +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_sf.F:294:72: +zora_getv_so.F:283:72: - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 283 | 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: +zora_getv_so.F:62:28: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^~~~~~~~~~ note: 'g_dens0[1]' was declared here -Compiling calc_EFG.F... -Compiling calc_zora_sf.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -20621,30 +20655,28 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -zora_getv_so.F:282:72: +zora_getv_sf.F:293:72: - 282 | g_dens(1)=g_dens0(1) + 293 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:28: +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_so.F:283:72: +zora_getv_sf.F:294:72: - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 294 | 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: +zora_getv_sf.F:62:28: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^~~~~~~~~~ note: 'g_dens0[1]' was declared here -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... +Compiling calc_EFG.F... +Compiling calc_zora_sf.F... dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -20653,6 +20685,7 @@ 1515 | $ hfineatoms,atomnr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling calc_zora_so.F... dft_zora_Hyperfine.F:48:32: 48 | & mt_log,1,do_prntNMRCS)) ! FA @@ -20661,6 +20694,9 @@ 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 get_ints_zora.F... +Compiling zora_recalc.F... dft_zora_Hyperfine.F:814:72: 814 | & nexc) @@ -20704,8 +20740,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/spec' Making all in rt_tddft make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/rt_tddft' -Compiling rt_tddft.F... Making all in matutils +Compiling rt_tddft.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/rt_tddft/matutils' rt_tddft.F:60:9: @@ -20717,21 +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 dmat_io.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_inv.F... Compiling zmat_spectral_range.F... Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... -zmat_checksum.F:44:72: - - 44 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -20740,26 +20771,6 @@ 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -zmat_spectral_range.F:55:72: - - 55 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_max_abs_elem.F:47:72: - - 47 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -dmat_io.F:52:72: - - 52 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -dmat_io.F:154:72: - - 154 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -20768,36 +20779,41 @@ 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 elem_compare.F... -Compiling calc_array_partitioning.F... -zmat_inv.F:240:72: +dmat_io.F:52:72: - 240 | $ call errquit (pname//"size of ainv must match size of a") + 52 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_inv.F:62:72: +dmat_io.F:154:72: - 62 | $ call errquit (pname//"size of ainv must match size of a") + 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:591:72: +zmat_checksum.F:44:72: - 591 | $ call errquit (pname//"size of evecs must match size of mat") + 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:451:72: +zmat_spectral_range.F:55:72: - 451 | $ call errquit (pname//"size of evecs must match size of mat") + 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:66:72: +zmat_max_abs_elem.F:47:72: - 66 | $ call errquit (pname//"size of evecs must match size of mat") + 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:701:72: +Compiling elem_compare.F... +Compiling calc_array_partitioning.F... +zmat_inv.F:240:72: - 701 | $ call errquit (pname//"size of evecs must match size of mat") + 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: @@ -20848,6 +20864,26 @@ 920 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) +zmat_diag.F:591:72: + + 591 | $ call errquit (pname//"size of evecs must match size of mat") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_diag.F:451:72: + + 451 | $ call errquit (pname//"size of evecs must match size of mat") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_diag.F:66:72: + + 66 | $ call errquit (pname//"size of evecs must match size of mat") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_diag.F:701:72: + + 701 | $ call errquit (pname//"size of evecs must match size of mat") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/rt_tddft/matutils' 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 convert_d2z.o convert_z2d.o pack_buffer2ga.o pack_ga2buffer.o matutils.o dmat_io.o zmat_diag.o zmat_inv.o zmat_checksum.o zmat_spectral_range.o zmat_max_abs_elem.o zmat_compare.o elem_compare.o calc_array_partitioning.o @@ -20922,9 +20958,14 @@ 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... +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_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... rt_tddft_restart.F:240:29: @@ -20936,11 +20977,6 @@ | 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_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_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -20998,9 +21034,17 @@ Compiling rt_tddft_input_excite.F... Compiling rt_tddft_input_tolerances.F... Compiling rt_tddft_input_visualization.F... +Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... Compiling rt_tddft_input.F... -Compiling rt_tddft_input_mocap.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_put_defaults.F:110:20: 63 | $ mt_log,1,.true.)) @@ -21017,14 +21061,6 @@ 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:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -21091,8 +21127,8 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/rt_tddft/input' Making all in init make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/rt_tddft/init' -Compiling rt_tddft_init_zora.F... 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_geoms.F... @@ -21140,8 +21176,8 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/rt_tddft/canorg' Making all in propagators make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/rt_tddft/propagators' -Compiling exp_pseries.F... Compiling exp_diag.F... +Compiling exp_pseries.F... Compiling prop_euler.F... Compiling prop_magnus_exp_bch.F... Compiling prop_magnus_exp_bch_scaled.F... @@ -21171,8 +21207,8 @@ Compiling zfock_cs_core.F... Compiling zfock_cs_core_scalarzora.F... Compiling zfock_cs_coulcdfit.F... -Compiling zfock_cs_coul_exchre.F... Compiling zfock_cs_coul.F... +Compiling zfock_cs_coul_exchre.F... Compiling zfock_cs_dftxc.F... Compiling zfock_cs_exch.F... Compiling zfock_cs_exchim.F... @@ -21213,10 +21249,10 @@ Compiling zfock_os_coul.F... Compiling zfock_os_coulcdfit.F... Compiling zfock_os_exch.F... -Compiling rt_tddft_os_init.F... -Compiling rt_tddft_os_confirm.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_tdfock.F... Compiling rt_tddft_os_checkpoint.F... Compiling rt_tddft_os_print.F... @@ -21295,11 +21331,18 @@ 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) +Compiling x2c_utils.F... 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_scf.F... calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -21340,13 +21383,6 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_hfc_scalar.F:227:72: - - 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_13' at (1) -Compiling x2c_utils.F... -Compiling x2c_scf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwdft/x2c' 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 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 @@ -21372,11 +21408,12 @@ Compiling occ_ranges.F... Compiling rimp2_xf.F... Compiling close_3ci.F... -Compiling open_3ci.F... Compiling put_3cints.F... +Compiling open_3ci.F... Compiling get_3cints.F... Compiling rimp2.F... Compiling dgecop.F... +Compiling lnblnk.f... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -21385,12 +21422,12 @@ 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 lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... Compiling pr_corr_map.F... Compiling prog_report.F... +Compiling xf3ci_mem12.F... rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -21407,7 +21444,6 @@ 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 xf3ci_mem12.F... Compiling iamax.f... Compiling rimp2_e_mem.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/rimp2' @@ -21437,8 +21473,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/stepper' Compiling stpr_cheker.F... Compiling stpr_chkhess.F... -Compiling stpr_clnstp.F... Compiling stpr_cneed.f... +Compiling stpr_clnstp.F... Compiling stpr_cross.f... Compiling stpr_driver.F... Compiling stpr_fndmde.F... @@ -21463,11 +21499,7 @@ Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... Compiling stpr_mktri.f... -Compiling stpr_place.F... Compiling stpr_output.F... -Compiling stpr_pmat.f... -Compiling stpr_prntpd.f... -Compiling stpr_projec.f... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -21484,6 +21516,10 @@ 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_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... @@ -21491,16 +21527,16 @@ Compiling stpr_stepcor.F... Compiling stpr_stepper.f... Compiling stpr_sumstc.F... -Compiling stpr_tprntd.f... Compiling stpr_uprcase.f... +Compiling stpr_tprntd.f... Compiling stpr_wlkchk.F... Compiling stpr_wrtsq.F... Compiling stpr_walk.F... -Compiling stpr_datestp.f... Compiling distang.F... +Compiling stpr_datestp.f... Compiling stpr_gh_at.F... -Compiling stpr_filenames.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' stpr_walk.F:176:14: @@ -21578,9 +21614,9 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/driver' Compiling opt_drv.F... Compiling oniom.F... -Compiling lbfgs.F... Compiling lbfgs-b.F... Compiling lbfgs-b_driver.F... +Compiling lbfgs.F... Compiling lbfgs_driver.F... Compiling lbfgs_utils.F... Compiling socket_driver.F... @@ -21593,7 +21629,20 @@ 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: +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 @@ -21609,19 +21658,6 @@ 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 @@ -21715,6 +21751,11 @@ 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +lbfgs-b.F:3121:39: + + 3121 | integer pointr,m2,col2,ibd,jy,js,i,j,k + | ^~~ +Warning: 'ibd' may be used uninitialized [-Wmaybe-uninitialized] opt_drv.F:2504:57: 2504 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) @@ -21746,11 +21787,6 @@ 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)). -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) @@ -21850,8 +21886,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/optim/deloc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/optim/deloc' Compiling deloc_driver.F... -Compiling deloc_utils.F... Compiling deloc.F... +Compiling deloc_utils.F... deloc_driver.F:140:57: 105 | if(.not.rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) @@ -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 +21956,16 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling mepgs_input.F... +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/optim/mepgs' mepgs_drv.F:2299:72: 2299 | work(i3+1,k) = mass*xx @@ -22024,6 +22060,15 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling tropt_input.F... +tropt_input.F:48:59: + + 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) + | 2 +...... + 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tropt_drv.F:1833:72: 1833 | work(i3+1,k) = xx @@ -22054,6 +22099,7 @@ 1784 | double precision centroid(3), x, y, z, xx, yy, zz, fx | ^~ note: 'zz' was declared here +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/optim/tropt' tropt_drv.F:3142:72: 3142 | lower = max(tmp1,tmp2) @@ -22094,16 +22140,6 @@ 2504 | integer iact, bmin, lowest, nneg | ^~~~~~ note: 'lowest' was declared here -Compiling tropt_input.F... -tropt_input.F:48:59: - - 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/optim/tropt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/optim/tropt' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/liboptim.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/liboptim.a tropt_drv.o tropt_input.o @@ -22118,6 +22154,14 @@ 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)) @@ -22134,14 +22178,6 @@ 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)) @@ -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_solve2.F... Compiling cphf_solve.F... -Compiling cphf_solve4.F... +Compiling cphf_solve2.F... Compiling cphf_solve3.F... +Compiling cphf_solve4.F... cphf_poliz.F:133:52: 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) @@ -22279,14 +22315,6 @@ 166 | $ maxiter)) maxiter = 50 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:153:11: - - 151 | $ precond_tol)) precond_tol=1d-4 - | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cphf_solve2.F:238:61: 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -22295,6 +22323,14 @@ 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cphf_solve4.F:153:11: + + 151 | $ precond_tol)) precond_tol=1d-4 + | 2 + 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, + 153 | $ max_precond_iter)) max_precond_iter = 100 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cphf_solve4.F:206:61: 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -22340,8 +22376,8 @@ Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... Compiling ccden_interm4.F... -Compiling aoccsd2.F... Compiling ccsd_itm.F... +Compiling aoccsd2.F... Compiling ccsd_itm_omp.F... Compiling ccsd_t2pm.F... ccsd_driver.F:357:57: @@ -22363,6 +22399,7 @@ Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... +Compiling ccsd_idx2.F... aoccsd2.F:327:11: 324 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -22371,7 +22408,6 @@ 327 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_idx2.F... Compiling ccsd_idx34.F... ccsd_t2pm.F:436:38: @@ -22398,21 +22434,12 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_tengy.F... -Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_omp.F... +Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_omp_mixprec.F... Compiling moints_trp.F... Compiling ccsd.F... Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -ccsd_get_param.F:21:22: - - 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. - | 2 - 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', - 21 | $ MT_INT, 1, maxit)) maxit = 20 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -22548,11 +22575,19 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ccsd_get_param.F... Compiling ccsd_iterdrv2.F... Compiling ccsd_mktask.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_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)) @@ -22569,6 +22604,7 @@ 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: @@ -22669,29 +22705,27 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/ccsd' Making libraries in vib make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/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... +Compiling vib_bstr.F... Compiling vib_cross.F... Compiling vib_dtrngl.F... Compiling vib_dsquar.F... Compiling vib_eckart.F... Compiling vib_gtors.F... -Compiling vib_libe.F... Compiling vib_hmass.F... Compiling vib_nmass.F... Compiling vib_prdata.F... -Compiling vib_prntpd.F... +Compiling vib_libe.F... Compiling vib_rdinp.F... +Compiling vib_prntpd.F... Compiling vib_setup.F... Compiling vib_tors.F... Compiling vib_transp.F... Compiling vib_vib.F... -Compiling vib_wmatrix.F... -Compiling vib_wrtfreq.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -22700,12 +22734,13 @@ 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_wmatrix.F... +Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... -Compiling vib_istep.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.)) @@ -22714,7 +22749,9 @@ 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)). +Compiling vib_zone_input.F... Compiling vib_input.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/vib' vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -22723,7 +22760,6 @@ 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: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -22766,7 +22802,6 @@ 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) @@ -22797,6 +22832,7 @@ 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-openmpi/src/vib' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/vib' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libvib.lock @@ -22810,25 +22846,16 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/mcscf' Compiling mcscf.F... Compiling mcscf_b.F... -Compiling mcscf_ci.F... Compiling mcscf_aux.F... +Compiling mcscf_ci.F... Compiling mcscf_etr.F... -Compiling mcscf_fcore.F... -Compiling mcscf_hdiag.F... Compiling mcscf_fock.F... +Compiling mcscf_hdiag.F... +Compiling mcscf_fcore.F... Compiling mcscf_ohv.F... -Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... +Compiling mcscf_ohv1e.F... Compiling mcscf_ohvao.F... -Compiling mcscf_ohvmo.F... -mcscf_ci.F:158:59: - - 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) - | 2 -...... - 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -22845,9 +22872,6 @@ 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_orb.F... -Compiling mcscf_prcnd.F... -Compiling mcscf_debug.F... mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -22864,6 +22888,18 @@ 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling mcscf_ohvmo.F... +Compiling mcscf_orb.F... +Compiling mcscf_prcnd.F... +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... mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -22873,7 +22909,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling mcscf_input.F... -Making all in detci mcscf_input.F:75:59: 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) @@ -22882,6 +22917,7 @@ 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' mcscf_orb.F:112:60: @@ -23009,23 +23045,21 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/prepar' Compiling prepar.F... Compiling pre_admin.F... -Compiling pre_align.F... Compiling pre_ang.F... +Compiling pre_align.F... Compiling pre_atmscn.F... -Compiling pre_atnam.F... Compiling pre_atnum.F... Compiling pre_atom_index.F... -Compiling pre_atype.F... +Compiling pre_atnam.F... Compiling pre_atrad.F... -Compiling pre_bnd.F... +Compiling pre_atype.F... Compiling pre_base.F... +Compiling pre_bnd.F... Compiling pre_bonds.F... -Compiling pre_boxsiz.F... Compiling pre_center.F... +Compiling pre_boxsiz.F... Compiling pre_charge.F... Compiling pre_check.F... -Compiling pre_collaps.F... -Compiling pre_crop.F... pre_admin.F:178:72: 178 | return @@ -23036,7 +23070,8 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here -Compiling pre_dih.F... +Compiling pre_collaps.F... +Compiling pre_crop.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -23045,19 +23080,13 @@ 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... Compiling pre_disres.F... Compiling pre_dummy.F... Compiling pre_equiv.F... -Compiling pre_excl.F... -Compiling pre_ffield.F... -Compiling pre_fix.F... -Compiling pre_frgsiz.F... -Compiling pre_frgrd.F... -Compiling pre_gensgm.F... -Compiling pre_his.F... pre_collaps.F:278:72: 278 | xs(k,i)=xs(k,i)+root*tran(k) @@ -23088,25 +23117,31 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^~~~~~~ note: 'tran[2]' was declared here +Compiling pre_excl.F... +Compiling pre_ffield.F... +Compiling pre_fix.F... +Compiling pre_frgsiz.F... +Compiling pre_frgrd.F... +Compiling pre_gensgm.F... +Compiling pre_his.F... Compiling pre_hnames.F... Compiling pre_hybrid.F... -Compiling pre_input.F... Compiling pre_imp.F... -Compiling pre_links.F... +Compiling pre_input.F... Compiling pre_master.F... -Compiling pre_merge.F... -Compiling pre_misfit.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_merge.F... +Compiling pre_misfit.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') | 1 Warning: Missing actual argument for argument '_formal_5' at (1) -Compiling pre_mkfrg.F... pre_input.F:1240:72: 1240 | if(.not.inp_i(jcolgrp)) call md_abort('pre_input collapse_group') @@ -23152,8 +23187,7 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_mklist.F... -Compiling pre_mknoe.F... +Compiling pre_mkfrg.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -23174,19 +23208,21 @@ 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 | ^ Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] +Compiling pre_mkseq.F... pre_ffield.F:39:52: 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^~~~~ note: 'jcomb' was declared here +Compiling pre_mksgm.F... Compiling pre_mktop.F... Compiling pre_modify.F... Compiling pre_multip.F... @@ -23198,8 +23234,8 @@ Compiling pre_params.F... Compiling pre_parcnv.F... Compiling pre_paths.F... -Compiling pre_paths2.F... Compiling pre_pdbseq.F... +Compiling pre_paths2.F... Compiling pre_pdbsiz.F... Compiling pre_protein.F... Compiling pre_rdgeom.F... @@ -23215,7 +23251,6 @@ 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 @@ -23256,6 +23291,7 @@ 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: @@ -23302,21 +23338,28 @@ Making libraries in esp make[3]: Entering 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' -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_getden.F... Compiling esp_fit.F... -Compiling esp_getx.F... +Compiling esp_getden.F... Compiling esp_getg.F... +Compiling esp_getx.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... Compiling esp_input.F... Compiling esp_malloc.F... -Compiling esp_matinv.F... +esp_grid.F:70:31: + + 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 +...... + 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -23341,14 +23384,7 @@ 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) -esp_grid.F:70:31: - - 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 -...... - 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling esp_matinv.F... Compiling esp_out.F... Compiling esp_plt.F... Compiling esp_rms.F... @@ -23419,20 +23455,28 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Making all in dft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic/dft' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic' +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 hess_energyinit.F... Compiling hess_check.F... -Compiling nucdd_calc.F... Compiling nucdd_cont.F... +Compiling hess_energyinit.F... +Compiling nucdd_calc.F... Compiling oned_calc.F... Compiling onedd_cont.F... -Compiling onedd_calc.F... Compiling get_wdens.F... -Compiling hess_dipder.F... -Compiling xc_d2expl.F... +Compiling onedd_calc.F... +hess_check.F:53:57: + + 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) + | 2 +...... + 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hess_energyinit.F:76:60: 34 | $ call errquit('hess_energyinit: theory not specified',555, @@ -23473,16 +23517,8 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hess_check.F:53:57: - - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 -...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling hess_dipder.F... Compiling twodd_cont.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/hessian/analytic/dft' Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... @@ -23498,16 +23534,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling hess_sxsy.F... Compiling sx_dra.F... -Compiling hess_wrt.F... -Compiling hess_restart.F... -sx_dra.F:105:51: - - 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) - | 2 -...... - 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -23516,10 +23542,21 @@ 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +sx_dra.F:105:51: + + 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) + | 2 +...... + 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hess_wrt.F... +Compiling hess_restart.F... Compiling hess_hssout.F... Compiling hess_print.F... Compiling hess_tidy.F... Compiling uhf_fock_setup.F... +Compiling print_dens_bit.F... Compiling uhf_fock_finish.F... hess_tidy.F:77:59: @@ -23529,14 +23566,13 @@ 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... Compiling hess_utils.F... Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... -Compiling xc_nucder_gen.F... Compiling dft_3dacc.F... +Compiling xc_nucder_gen.F... xc_nucder_gen.F:26:43: 26 | , g_dens, nactive, oactive, hess, 0, 2) @@ -23584,8 +23620,8 @@ 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... @@ -23593,8 +23629,6 @@ Compiling readh.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 @@ -23615,14 +23649,18 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'b' was declared here +Compiling selci_swrite.f... +Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... -Compiling vadd.f... Compiling idmin.f... -Compiling isum.f... +Compiling vadd.f... Compiling rd1.F... +Compiling isum.f... Compiling fcidim.F... Compiling axb.f... +Compiling axbt.f... +Compiling gettim.f... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -23681,24 +23719,21 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling axbt.f... -Compiling gettim.f... Compiling cputm.c... Compiling minit.F... Compiling mxmb.f... Compiling selci_check.f... +Compiling davids.F... cputm.c: In function 'cputm_': cputm.c:20:6: warning: old-style function definition [-Wold-style-definition] 20 | void cputm_(ai) | ^~~~~~ -Compiling davids.F... Compiling sigma.F... -Compiling ci.F... Compiling conf.F... -Compiling rdhead.F... +Compiling ci.F... Compiling initci.F... Compiling load.F... -Compiling loada.F... +Compiling rdhead.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -23717,9 +23752,6 @@ 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling mkinta.F... -Compiling pconls.F... -Compiling makeh.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -23763,6 +23795,10 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +Compiling loada.F... +Compiling mkinta.F... +Compiling pconls.F... +Compiling makeh.F... Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... @@ -23788,7 +23824,39 @@ Compiling selci.F... Compiling ptidy.F... Compiling anal.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) Compiling mkindx.F... +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 slect.F... selci_select.F:45:24: @@ -23798,14 +23866,6 @@ 45 | call ga_brdcst(10,repnuc,lencib,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -selci_select.F:122:25: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 -...... - 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -23838,47 +23898,25 @@ 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)) - | 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: +selci_select.F:122:25: - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 ...... - 228 | $ mt_dbl, nroot, rootspt)) - | 1 + 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tester.F... -Compiling mkvc.F... Compiling mkdele.F... +Compiling mkvc.F... Compiling e0mp2.F... Compiling mpdele.F... Compiling stool.F... Compiling restk.F... Compiling restin.F... Compiling orbanal.F... +Compiling selci_hpp.F... +Compiling mxma.f... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -23911,8 +23949,6 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling selci_hpp.F... -Compiling mxma.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 @@ -23930,13 +23966,13 @@ Compiling create_contour.F... Compiling dmat.F... Compiling errmem.F... -Compiling get_dens.F... Compiling dplot_input.F... +Compiling get_dens.F... Compiling get_charges.F... Compiling dplot_defgrid.F... Compiling dplot_dump.F... -Compiling dplot_dos.F... Compiling ao_rdm_read.F... +Compiling dplot_dos.F... dplot_input.F:294:58: 290 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) @@ -23946,7 +23982,6 @@ | 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 @@ -23955,16 +23990,15 @@ 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)). -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: +Compiling get_diffden.F... +dplot_dos.F:86:11: - 1 | logical function ao_rdm_read(filename,basis, g_dens) - | ^ -note: '__result_ao_rdm_read' was declared here + 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) @@ -24012,14 +24046,16 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dplot_dos.F:86:11: +ao_rdm_read.F:125:72: - 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)). + 125 | return + | ^ +Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] +ao_rdm_read.F:1:34: + + 1 | logical function ao_rdm_read(filename,basis, g_dens) + | ^ +note: '__result_ao_rdm_read' was declared here get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24090,24 +24126,16 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/mp2_grad' Compiling mp2_grad.F... Compiling mp2_energy.F... +Compiling mp2_make_tot_dens.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_pstat.F... Compiling mp2_make_dip_mom.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-openmpi/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)) @@ -24116,6 +24144,14 @@ 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 @@ -24148,14 +24184,14 @@ 647 | if(.not. rtdb_put(rtdb,'mp2:correlation energy',mt_dbl,1,e2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling mp2_back_transform.F... Compiling mp2_read_tiajb.F... Compiling mp2_pijab_uhf.F... -Compiling mp2_back_transform.F... Compiling mp2_wijab_uhf.F... Compiling mp2_lai_uhf.F... Compiling mp2_lai_fock_uhf.F... -Compiling mp2_make_tuhf.F... Compiling mp2_memory.F... +Compiling mp2_make_tuhf.F... mp2_pijab_uhf.F:109:55: 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -24172,14 +24208,6 @@ 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_memory.F:242:24: - - 79 | call ga_igop(543, nnbf_sparse, 1, '+') - | 2 -...... - 242 | call ga_igop(542, max_file, 1, 'max') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). mp2_lai_uhf.F:84:55: 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -24188,6 +24216,14 @@ 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_memory.F:242:24: + + 79 | call ga_igop(543, nnbf_sparse, 1, '+') + | 2 +...... + 242 | call ga_igop(542, max_file, 1, 'max') + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). mp2_back_transform.F:377:55: 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -24212,9 +24248,9 @@ Compiling qhop_asite.F... Compiling qhop_dsite.F... Compiling qhop_prob.F... +Compiling qhop_init.F... Compiling qhop_pindex.F... Compiling qhop_final.F... -Compiling qhop_init.F... qhop_setup.F:357:39-48: 357 | read(lfnhdb,1005) (zpef(numpar+1,i),i=1,6) @@ -24260,13 +24296,13 @@ Compiling hnd_elfmap.F... Compiling hnd_elpmap.F... Compiling hnd_eldmap.F... -Compiling hnd_spind.F... Compiling hnd_elpiso.F... +Compiling hnd_spind.F... Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... Compiling hnd_mtpcon.F... -Compiling prop_input.F... Compiling hnd_mtpole.F... +Compiling prop_input.F... hnd_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) @@ -24275,6 +24311,21 @@ 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)) + | 2 +...... + 140 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +hnd_elfmap.F:275:44: + + 274 | call ecce_print1('EField components',MT_DBL,elf,3) + | 2 + 275 | call ecce_print1('EField',MT_DBL,elfld,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -24291,21 +24342,6 @@ 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_elfmap.F:140:35: - - 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) - | 2 -...... - 140 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_elfmap.F:275:44: - - 274 | call ecce_print1('EField components',MT_DBL,elf,3) - | 2 - 275 | call ecce_print1('EField',MT_DBL,elfld,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -24349,8 +24385,18 @@ | ^~~~~ note: 'ndens' was declared here Compiling prop.F... +prop.F:59:48: + + 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) + | 2 +...... + 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling prp.F... Compiling hnd_mulken.F... +Compiling wnbofile.F... +Compiling wefgfile.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -24391,23 +24437,11 @@ 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) -prop.F:59:48: - - 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) - | 2 -...... - 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling wnbofile.F... -Compiling wefgfile.F... Compiling whypfile.F... Compiling wgshiftfile.F... Compiling wshldfile.F... Compiling hnd_prp_get_dens.F... Compiling hnd_prp_vec_read.F... -Compiling hnd_prop_dens_make.F... -Compiling hnd_property.F... whypfile.F:302:72: 302 | open (lfn, file=fname_hyp, status='unknown') @@ -24418,6 +24452,30 @@ 82 | integer lfn | ^~~ note: 'lfn' was declared here +Compiling hnd_prop_dens_make.F... +Compiling hnd_property.F... +wgshiftfile.F:316:72: + + 316 | open (lfn, file=fname_gshift, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wgshiftfile.F:85:15: + + 85 | integer lfn + | ^~~ +note: 'lfn' was declared here +Compiling 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 hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -24434,29 +24492,7 @@ 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 giaofock.F... -Compiling hnd_giaox.F... Compiling hnd_hyperfine_zora.F... -wgshiftfile.F:316:72: - - 316 | open (lfn, file=fname_gshift, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:15: - - 85 | integer lfn - | ^~~ -note: 'lfn' was declared here Compiling hnd_gshift_zora.F... hnd_giaox.F:287:64: @@ -24476,6 +24512,7 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_giaox_zora.F... Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -24486,7 +24523,6 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^~~~~~~ note: 'g_dens0' was declared here -Compiling giao_aotomo.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -24508,30 +24544,8 @@ | ^~~~~~~ note: 'nblocks' was declared here Compiling hnd_diag.F... -hnd_giaox_zora.F:352:60: - - 256 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:681:32: - - 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then - | 2 -...... - 681 | & mt_log,1,skip_cphf_ev_shield)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:1072:61: - - 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) - | 2 - 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) - 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_spinspin.F... +Compiling hnd_sdfc.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -24542,31 +24556,19 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^~~~~~~ note: 'g_dens0' was declared here -Compiling hnd_spinspin.F... -hnd_hyperfine_zora.F:307:32: - - 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis - | 2 -...... - 307 | & mt_log,1,skip_cphf_ev_hyp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_hyperfine_zora.F:324:55: +Compiling hnd_psoten.F... +hnd_spinspin.F:318:54: - 230 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 ...... - 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_hyperfine_zora.F:591:60: - - 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) - | 2 - 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) - 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling hnd_dsoten.F... +Compiling prop_atom.F... +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta @@ -24587,17 +24589,57 @@ 23 | integer npol,ntot | ^~~~ note: 'ntot' was declared here -Compiling hnd_sdfc.F... -Compiling hnd_psoten.F... -Compiling hnd_dsoten.F... -hnd_spinspin.F:318:54: +hnd_giaox_zora.F:352:60: - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 + 256 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 ...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 + 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_giaox_zora.F:681:32: + + 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then + | 2 +...... + 681 | & mt_log,1,skip_cphf_ev_shield)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_giaox_zora.F:1072:61: + + 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) + | 2 + 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) + 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +aoresponse_driver.F:215:21: + + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 215 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +aoresponse_driver.F:942:26: + + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 942 | if (.not.ga_destroy(g_vectors)) call + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling int_mpole_1ega.F... +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.F... +Compiling aoresponse_beta.F... giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -24618,38 +24660,41 @@ 366 | integer npol,ntot | ^~~~ note: 'ntot' was declared here -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... Compiling aor_write_roadata.F... -aoresponse_driver_new.F:256:21: +Compiling aoresponse_beta2.F... +Compiling fiao_f1_movecs.F... +hnd_hyperfine_zora.F:307:32: - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 + 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis + | 2 ...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:215:21: + 307 | & mt_log,1,skip_cphf_ev_hyp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_hyperfine_zora.F:324:55: - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 + 230 | & MT_INT, 1, nocc(1)-nocc(2))) + | 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: + 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_hyperfine_zora.F:591:60: - 704 | if (.not.ga_destroy(g_temp)) call - | 2 -...... - 942 | if (.not.ga_destroy(g_vectors)) call - | 1 + 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) + | 2 + 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) + 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aoresponse_beta2.F... +aoresponse_beta2.F:452:58: + + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -24666,15 +24711,18 @@ 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -aoresponse_beta2.F:452:58: +fiao_f1_movecs.F:333:56: - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 + 290 | & mt_int, 1,index4cphf)) call + | 2 ...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling fiao_f1_movecs.F... + 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.F... +Compiling aor_r1_tensor_giao.F... +Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -24723,15 +24771,16 @@ 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.F... -fiao_f1_movecs.F:333:56: +aor_r1_tensor.F:391:72: - 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)). + 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 @@ -24762,43 +24811,30 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^~~~~~~~ note: 'conv2mhz' was declared here -Compiling aor_r1_tensor_giao.F... -Compiling aor_r1_beta.F... -Compiling aor_r1_beta_anl.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 giao_b1_movecs.F... Compiling fiao_b1_movecs.F... -fiao_b1_movecs.F:217:26: +Compiling get_vecB1.F... +Compiling get_vecF1.F... +giao_b1_movecs.F:355:26: - 159 | & mt_int, 1,ndata)) call + 217 | & mt_int, 1,ndata)) call | 2 ...... - 217 | & mt_log, 1,.true.)) call + 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -giao_b1_movecs.F:355:26: +fiao_b1_movecs.F:217:26: - 217 | & mt_int, 1,ndata)) call + 159 | & mt_int, 1,ndata)) call | 2 ...... - 355 | & mt_log, 1,.true.)) call + 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling get_vecB1.F... -Compiling get_vecF1.F... Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... -Compiling get_alfaorbeta_reim.F... Compiling aoresponse_giao_rhs.F... +Compiling get_alfaorbeta_reim.F... Compiling CalcPerturbedTDPmat1.F... Compiling CalcPerturbedTDPmat1_opt.F... aor_get_giaoints.F:269:61: @@ -24809,6 +24845,7 @@ 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling localization_driver.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -24817,10 +24854,7 @@ 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling localization_driver.F... Compiling ibo_localization.F... -Compiling pm_localization.F... -Compiling hnd_vec_write.F... localization_driver.F:742:54: 148 | & loc_opt )) @@ -24829,7 +24863,7 @@ 742 | if (.not. rtdb_get(rtdb, 'charge', mt_dbl, 1, q_mol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling giao_b1_movecs_tools.F... +Compiling pm_localization.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -24850,8 +24884,8 @@ 367 | & caseAO,ind1,ind2 | ^~~~ note: 'ind2' was declared here -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... +Compiling hnd_vec_write.F... +Compiling giao_b1_movecs_tools.F... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -24872,7 +24906,11 @@ 206 | & caseAO,ind1,ind2 | ^~~~ note: 'ind2' was declared here +Compiling aor_r1_beta_anl_tools.F... Compiling raman_input.F... +Compiling task_raman.F... +Compiling raman.F... +Compiling waimfile.F... raman_input.F:93:58: 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) @@ -24881,16 +24919,15 @@ 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... -giao_b1_movecs_tools.F:78:60: +Compiling hnd_eldmap_grid.F... +waimfile.F:618:61: - 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) - | 1 + 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) + | 2 ...... - 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... + 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:5074:24: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -24911,16 +24948,15 @@ 5075 | & val_ov_1e,val_ov_eSji | ^~~~~~~~~ Warning: 'val_ov_1e' may be used uninitialized [-Wmaybe-uninitialized] -waimfile.F:618:61: +Compiling prop_moldenfile.F... +giao_b1_movecs_tools.F:78:60: - 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) - | 2 + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 ...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling hnd_eldmap_grid.F... -Compiling prop_moldenfile.F... + 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)) @@ -24940,22 +24976,6 @@ 2058 | & l_xyz,k_xyz ! dummy variables | ^~~~~ note: 'k_xyz' was declared here -task_raman.F:525:51: - - 487 | & rmmodes*4, rminfo(1,1))) - | 2 -...... - 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_raman.F:1268:14: - - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 - | 2 -...... - 1268 | $ gamwidth_in)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling prop_polfromsos.F... hnd_gshift_zora.F:4939:72: @@ -24975,6 +24995,22 @@ 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)). +task_raman.F:525:51: + + 487 | & rmmodes*4, rminfo(1,1))) + | 2 +...... + 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_raman.F:1268:14: + + 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + | 2 +...... + 1268 | $ gamwidth_in)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -25012,9 +25048,12 @@ Compiling cosmo_fibonacci.F... Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... -Compiling cosmo_input.F... Compiling cosmo_initialize.F... +Compiling cosmo_input.F... Compiling cosmo_tidy.F... +Compiling cosmo_def_radii.F... +Compiling cosmo_charges.F... +Compiling gepol_lib.F... mnsol_interface.F:62:58: 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) @@ -25023,19 +25062,7 @@ 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling cosmo_def_radii.F... -Compiling cosmo_charges.F... -Compiling gepol_lib.F... Compiling grad_hnd_cos.F... -Compiling cosmo_thomson.F... -cosmo_input.F:188:51: - - 184 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 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_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -25052,66 +25079,7 @@ 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)). -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'nc' at (1); passed REAL(8) to INTEGER(8) -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'lab' at (1); passed REAL(8) to INTEGER(8) -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'ncnct' at (1); passed REAL(8) to INTEGER(8) -mnsol.F:158:72: - - 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) - | 1 -Warning: Type mismatch in argument 'conect' at (1); passed REAL(8) to LOGICAL(8) -mnsol.F:1436:31: - - 1436 | IF (LGRX) CALL SCOPYMN(3,0D0,0,DAREA(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:1562:42: - - 1562 | IF (LGRX) CALL SCOPYMN(3*(NCROSS+1),0D0,0,DCASLC(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:1785:43: - - 1785 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAPLY(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:1788:43: - - 1788 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAODD(1,0),1) - | 1 -Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) -mnsol.F:56:19: - - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, - | 1 -Warning: Rank mismatch in argument 'c' at (1) (rank-2 and scalar) -mnsol.F:56:21: - - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, - | 1 -Warning: Rank mismatch in argument 'dcds' at (1) (rank-2 and scalar) -mnsol.F:56:26: - - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, - | 1 -Warning: Rank mismatch in argument 'ian' at (1) (rank-1 and scalar) -mnsol.F:56:52: - - 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, - | 1 -Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) +Compiling cosmo_thomson.F... hnd_coschg.F:640:43: 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -25176,14 +25144,74 @@ 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: +cosmo_input.F:188:51: - 188 | $ dbl_mb(k_rad)) - | 2 + 184 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 ...... - 197 | $ int_mb(k_efciat))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 188 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +mnsol.F:158:72: + + 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) + | 1 +Warning: Type mismatch in argument 'nc' at (1); passed REAL(8) to INTEGER(8) +mnsol.F:158:72: + + 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) + | 1 +Warning: Type mismatch in argument 'lab' at (1); passed REAL(8) to INTEGER(8) +mnsol.F:158:72: + + 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) + | 1 +Warning: Type mismatch in argument 'ncnct' at (1); passed REAL(8) to INTEGER(8) +mnsol.F:158:72: + + 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) + | 1 +Warning: Type mismatch in argument 'conect' at (1); passed REAL(8) to LOGICAL(8) +mnsol.F:1436:31: + + 1436 | IF (LGRX) CALL SCOPYMN(3,0D0,0,DAREA(1,0),1) + | 1 +Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) +mnsol.F:1562:42: + + 1562 | IF (LGRX) CALL SCOPYMN(3*(NCROSS+1),0D0,0,DCASLC(1,0),1) + | 1 +Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) +mnsol.F:1785:43: + + 1785 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAPLY(1,0),1) + | 1 +Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) +mnsol.F:1788:43: + + 1788 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAODD(1,0),1) + | 1 +Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) +mnsol.F:56:19: + + 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, + | 1 +Warning: Rank mismatch in argument 'c' at (1) (rank-2 and scalar) +mnsol.F:56:21: + + 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, + | 1 +Warning: Rank mismatch in argument 'dcds' at (1) (rank-2 and scalar) +mnsol.F:56:26: + + 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, + | 1 +Warning: Rank mismatch in argument 'ian' at (1) (rank-1 and scalar) +mnsol.F:56:52: + + 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, + | 1 +Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -25216,6 +25244,14 @@ 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)). grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -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.)) @@ -25668,6 +25704,14 @@ 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, @@ -25708,14 +25752,6 @@ 303 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D1dBs-mpi.F:142:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:3254:22: 1028 | > Ain(shift), 2*npack1, @@ -25921,17 +25957,21 @@ 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 generate_map_indexes.F... Compiling D3dB-new.F... Compiling D3dBs-new.F... +Compiling generate_map_indexes.F... Compiling hilbert.c... Compiling hcurve.c... Compiling olist.c... Compiling trans.F... -Compiling D3dBs_pfft.F... Compiling D3dB_pfft.F... Compiling D3dB-mpi.F... +Compiling D3dBs_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) + | ^~~~~~~~~~~ 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) @@ -25955,10 +25995,6 @@ hilbert.c:157:9: warning: old-style function definition [-Wold-style-definition] 157 | int hilbert_dir(i,j,level,high,start) | ^~~~~~~~~~~ -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) @@ -26071,70 +26107,6 @@ 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-new.F:1018:61: 992 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -26293,6 +26265,70 @@ 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)). D3dBs-mpi.F:663:24: 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), @@ -26810,10 +26846,10 @@ Making all in C3dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/C3dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/C3dB' -Compiling C3dB-new.F... Compiling c_trans.F... -Compiling C3dB-mpi.F... +Compiling C3dB-new.F... Compiling C3dB_pfft.F... +Compiling C3dB-mpi.F... C3dB-new.F:841:61: 828 | call Parallel_shared_vector_zero(.true.,2*nfft3d_map(nb),A) @@ -27175,10 +27211,10 @@ Compiling saxpy_omp.F... Compiling dscal_omp.F... Compiling zscal_omp.F... -Compiling ffm_multiply_omp_group.F... Compiling zgemm_omp.F... -Compiling ffw_multiply_omp_group.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-openmpi/src/nwpw/nwpwlib/TMatrix' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/TMatrix' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libnwpwlib.lock @@ -27193,41 +27229,17 @@ Compiling control.F... Compiling psi_get_ne.F... Compiling psi_get_version.F... -Compiling psi_get_header.F... Compiling cpsi_get_header.F... +Compiling psi_get_header.F... Compiling rho_check_header.F... Compiling get_psp_type.F... -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: +psi_get_ne.F:53:22: - 44 | call iread(4,version,1) + 52 | call iread(4,version,1) | 2 -...... - 48 | call iread(4,ne,2) + 53 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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) @@ -27291,28 +27303,6 @@ 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) -rho_check_header.F:58:25: - - 57 | call iread(4,version,1) - | 2 - 58 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:80:52: - - 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_ne.F:53:22: - - 52 | call iread(4,version,1) - | 2 - 53 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:56:22: 52 | call iread(4,version,1) @@ -27433,6 +27423,52 @@ 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))) @@ -27588,9 +27624,9 @@ Compiling balance.F... Compiling c_balance.F... Compiling G_init.F... -Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... +Compiling c_G_init.F... lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -27783,18 +27819,18 @@ 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... Compiling incell1.f... -Compiling incell2.f... Compiling incell3.f... +Compiling incell2.f... Compiling unfold.f... -Compiling xyz.F... Compiling ion.F... -Compiling fcoord.f... +Compiling xyz.F... Compiling katm_list.F... Compiling seperate_molpsp.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/ion/shake' +Compiling fcoord.f... Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... seperate_molpsp.F:199:72: @@ -27979,12 +28015,12 @@ 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling shake_chain2.F... Compiling shake_chain.F... +Compiling shake_chain2.F... Compiling shake_chain3.F... Compiling shake_bonddiff.F... -Compiling molecular.F... Compiling shake_analysis.F... +Compiling molecular.F... Compiling pspw_molecule.c... Compiling pspw_atom.c... Compiling pspw_bond.c... @@ -28016,82 +28052,54 @@ 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 loggrid.c... Compiling name.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]; + | ^~~~~ +hgh_parse.c:47:19: warning: unused variable 'value' [-Wunused-variable] + 47 | int argc,value; + | ^~~~~ +hgh_parse.c:47:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 47 | int argc,value; + | ^~~~ +hgh_parse.c:46:14: warning: unused variable 'line' [-Wunused-variable] + 46 | char line[255]; + | ^~~~ +hgh_parse.c:29:14: warning: unused variable 'nmax_l' [-Wunused-variable] + 29 | int nmax_l[4]; + | ^~~~~~ +hgh_parse.c:26:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] + 26 | double rlocal_out; + | ^~~~~~~~~~ +hgh_parse.c:25:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] + 25 | int lmax_out,locp_out; + | ^~~~~~~~ +hgh_parse.c:25:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] + 25 | int lmax_out,locp_out; + | ^~~~~~~~ pred_cor.c: In function 'Predictor_In': pred_cor.c:40:9: warning: old-style function definition [-Wold-style-definition] 40 | double Predictor_In(i,y,f) | ^~~~~~~~~~~~ -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, - | ^~~~ pred_cor.c: In function 'Predictor_Out': -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, - | ^~~~~~~ pred_cor.c:84:9: warning: old-style function definition [-Wold-style-definition] 84 | double Predictor_Out(i,y,f) | ^~~~~~~~~~~~~ -carter_parse.c:45:37: warning: unused variable 'sc_rho' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~~~ -carter_parse.c:45:30: warning: unused variable 'tmp2' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~~ -carter_parse.c:45:24: warning: unused variable 'tmp' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~~ -carter_parse.c:45:19: warning: unused variable 'rl' [-Wunused-variable] - 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, - | ^~ -carter_parse.c:42:18: warning: unused variable 'l' [-Wunused-variable] - 42 | int i,k,l,p,p1; - | ^ -carter_parse.c:41:15: warning: unused variable 'nl' [-Wunused-variable] - 41 | int *nl; - | ^~ -carter_parse.c:39:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] - 39 | double over_fourpi; - | ^~~~~~~~~~~ pred_cor.c: In function 'Corrector_In': pred_cor.c:129:9: warning: old-style function definition [-Wold-style-definition] 129 | double Corrector_In(i,y,f) @@ -28128,6 +28136,13 @@ pred_cor.c:409:9: warning: old-style function definition [-Wold-style-definition] 409 | double Derivative7_6(i,f) | ^~~~~~~~~~~~~ +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 'Derivative7_7': pred_cor.c:442:9: warning: old-style function definition [-Wold-style-definition] 442 | double Derivative7_7(i,f) @@ -28156,40 +28171,20 @@ pred_cor.c:641:9: warning: old-style function definition [-Wold-style-definition] 641 | double Derivative5_5(i,f) | ^~~~~~~~~~~~~ -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]; - | ^~~~~ -hgh_parse.c:47:19: warning: unused variable 'value' [-Wunused-variable] - 47 | int argc,value; - | ^~~~~ -hgh_parse.c:47:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 47 | int argc,value; - | ^~~~ -hgh_parse.c:46:14: warning: unused variable 'line' [-Wunused-variable] - 46 | char line[255]; - | ^~~~ -hgh_parse.c:29:14: warning: unused variable 'nmax_l' [-Wunused-variable] - 29 | int nmax_l[4]; - | ^~~~~~ -hgh_parse.c:26:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] - 26 | double rlocal_out; - | ^~~~~~~~~~ -hgh_parse.c:25:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] - 25 | int lmax_out,locp_out; - | ^~~~~~~~ -hgh_parse.c:25:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] - 25 | int lmax_out,locp_out; - | ^~~~~~~~ -loggrid.c: In function 'init_LogGrid': +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; + | ^ 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; @@ -28197,6 +28192,92 @@ qmmm_parse.c:45:41: warning: unused variable 's_sigma' [-Wunused-variable] 45 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ +carter_parse.c: In function 'carter_parse_': +carter_parse.c:62:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 62 | int argc; + | ^~~~ +carter_parse.c:54:35: warning: unused variable 'e999' [-Wunused-variable] + 54 | double r2well,rcore[10],e99,e999; + | ^~~~ +carter_parse.c:54:31: warning: unused variable 'e99' [-Wunused-variable] + 54 | double r2well,rcore[10],e99,e999; + | ^~~ +carter_parse.c:52:14: warning: unused variable 'n' [-Wunused-variable] + 52 | int n[10]; + | ^ +carter_parse.c:51:17: warning: unused variable 'xx' [-Wunused-variable] + 51 | double r0,xx; + | ^~ +carter_parse.c:51:14: warning: unused variable 'r0' [-Wunused-variable] + 51 | double r0,xx; + | ^~ +carter_parse.c:50:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] + 50 | int lmax,locp,lmaxp; + | ^~~~~ +carter_parse.c:48:22: warning: unused variable 'rmax' [-Wunused-variable] + 48 | double drl=0.0,rmax; + | ^~~~ +carter_parse.c:47:7: warning: unused variable 'pspl' [-Wunused-variable] + 47 | **pspl; + | ^~~~ +carter_parse.c:46:7: warning: unused variable 'psil' [-Wunused-variable] + 46 | **psil, + | ^~~~ +carter_parse.c:45:66: warning: unused variable 'sc_drhol' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~~~~~~ +carter_parse.c:45:56: warning: unused variable 'sc_drho' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~~~~~ +carter_parse.c:45:46: warning: unused variable 'sc_rhol' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~~~~~ +carter_parse.c:45:37: warning: unused variable 'sc_rho' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~~~~ +carter_parse.c:45:30: warning: unused variable 'tmp2' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~~ +carter_parse.c:45:24: warning: unused variable 'tmp' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~~ +carter_parse.c:45:19: warning: unused variable 'rl' [-Wunused-variable] + 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, + | ^~ +carter_parse.c:42:18: warning: unused variable 'l' [-Wunused-variable] + 42 | int i,k,l,p,p1; + | ^ +carter_parse.c:41:15: warning: unused variable 'nl' [-Wunused-variable] + 41 | int *nl; + | ^~ +carter_parse.c:39:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] + 39 | double over_fourpi; + | ^~~~~~~~~~~ +get_word.c: In function 'get_line': +get_word.c: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; + | ^ +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) + | ^~~~~~~~~~~~~~~~~~ +Compiling grids.c... +loggrid.c: In function 'init_LogGrid': loggrid.c:65:7: warning: old-style function definition [-Wold-style-definition] 65 | void init_LogGrid(Z) | ^~~~~~~~~~~~ @@ -28213,10 +28294,6 @@ 242 | double Integrate_LogGrid(f) | ^~~~~~~~~~~~~~~~~ loggrid.c: In function 'Zero_LogGrid': -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; - | ^~~~ loggrid.c:304:9: warning: old-style function definition [-Wold-style-definition] 304 | void Zero_LogGrid(grid) | ^~~~~~~~~~~~ @@ -28228,10 +28305,6 @@ loggrid.c:344:8: warning: old-style function definition [-Wold-style-definition] 344 | double Norm_LogGrid(M,gamma,u) | ^~~~~~~~~~~~ -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) - | ^~~~~~~~~~ loggrid.c: In function 'Integrate2_LogGrid': loggrid.c:379:8: warning: old-style function definition [-Wold-style-definition] 379 | double Integrate2_LogGrid(M,nu,f) @@ -28240,56 +28313,18 @@ loggrid.c:408:9: warning: old-style function definition [-Wold-style-definition] 408 | void Derivative_LogGrid(f,df) | ^~~~~~~~~~~~~~~~~~ +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; - | ^~ -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) - | ^~~~~~~~~~~~~~~~~~ -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; - | ^ -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; - | ^ -Compiling grids.c... -Compiling atom.c... grids.c: In function 'init_Grids': grids.c:40:9: warning: old-style function definition [-Wold-style-definition] 40 | void init_Grids(Np) @@ -28307,29 +28342,11 @@ | | | | | double * | long unsigned int -atom.c: In function 'Thomas_Fermi': -atom.c:278:1: warning: old-style function definition [-Wold-style-definition] - 278 | Thomas_Fermi (Z, Vtmp) - | ^~~~~~~~~~~~ -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -atom.c: In function 'solve_Scattering_State_Atom': -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ -atom.c: In function 'set_Solver_Atom': -atom.c:723:1: warning: old-style function definition [-Wold-style-definition] - 723 | set_Solver_Atom (solver) - | ^~~~~~~~~~~~~~~ +Compiling atom.c... Compiling schrodin.c... Compiling pauli.c... Compiling dirac.c... +Compiling zora.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) @@ -28342,29 +28359,7 @@ 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... -zora.c: In function 'R_ZORA': -zora.c:116:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 116 | Derivative_LogGrid (v, dv); - | ^ -In file included from zora.c:14: -loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' - 36 | extern void Derivative_LogGrid(double *, double *); - | ^~~~~~~~ -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ -zora.c: In function 'R_ZORA_Fixed_E': -zora.c:370:25: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] - 370 | Derivative_LogGrid (v, dv); - | ^ -loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' - 36 | extern void Derivative_LogGrid(double *, double *); - | ^~~~~~~~ -zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] - 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -pauli.c: In function 'R_Pauli': +Compiling dft.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); @@ -28376,13 +28371,14 @@ dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, | ^~ -pauli.c:31:6: warning: old-style function definition [-Wold-style-definition] - 31 | void R_Pauli(n,l,Z,v,mch,Eig,u,uprime) - | ^~~~~~~ +atom.c: In function 'Thomas_Fermi': dirac.c: In function 'R_Dirac_Fixed_E': dirac.c:368:25: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 368 | Derivative_LogGrid (v, dv); | ^ +atom.c:278:1: warning: old-style function definition [-Wold-style-definition] + 278 | Thomas_Fermi (Z, Vtmp) + | ^~~~~~~~~~~~ loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' 36 | extern void Derivative_LogGrid(double *, double *); | ^~~~~~~~ @@ -28390,12 +28386,21 @@ 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ dirac.c: In function 'R_Dirac_FixedLogDeriv': +atom.c: In function 'solve_Atom': +atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] + 314 | int it, converged, sz; + | ^~ +atom.c: In function 'solve_Scattering_State_Atom': dirac.c:510:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 510 | Derivative_LogGrid (v, dv); | ^ loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' 36 | extern void Derivative_LogGrid(double *, double *); | ^~~~~~~~ +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int st; + | ^~ +atom.c: In function 'print_Atom': dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, | ^~~~~ @@ -28408,24 +28413,50 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ +atom.c: In function 'set_Solver_Atom': +atom.c:723:1: warning: old-style function definition [-Wold-style-definition] + 723 | set_Solver_Atom (solver) + | ^~~~~~~~~~~~~~~ +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': +zora.c: In function 'R_ZORA': 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 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... +zora.c:116:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] + 116 | Derivative_LogGrid (v, dv); + | ^ +In file included from zora.c:14: +loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' + 36 | extern void Derivative_LogGrid(double *, double *); + | ^~~~~~~~ +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ +zora.c: In function 'R_ZORA_Fixed_E': +zora.c:370:25: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] + 370 | Derivative_LogGrid (v, dv); + | ^ +loggrid.h:36:36: note: expected 'double *' but argument is of type 'const double *' + 36 | extern void Derivative_LogGrid(double *, double *); + | ^~~~~~~~ +zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] + 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ +Compiling hartree.c... dft.c:150:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 150 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -28438,6 +28469,11 @@ 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... +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 perdew_wang.c... dirac_exchange.c: In function 'set_Dirac_alpha': dirac_exchange.c:24:6: warning: old-style function definition [-Wold-style-definition] @@ -28447,7 +28483,6 @@ dirac_exchange.c:59:7: warning: old-style function definition [-Wold-style-definition] 59 | void R_Dirac_Exchange(rho,Vx,Ex,Px) | ^~~~~~~~~~~~~~~~ -Compiling perdew_zunger.c... perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:36:7: warning: old-style function definition [-Wold-style-definition] 36 | void R_Perdew_Wang(rho,Vc_out,Ec_out,Pc_out) @@ -28458,6 +28493,8 @@ perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^~~~~~~~ +Compiling perdew_zunger.c... +Compiling vosko.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:47:7: warning: old-style function definition [-Wold-style-definition] 47 | void R_Perdew_Zunger(rho,Vc,Ec,Pc) @@ -28471,9 +28508,7 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling vosko.c... Compiling pbe_exchange.c... -Compiling pbe_correlation.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) @@ -28494,14 +28529,9 @@ pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ +Compiling pbe_correlation.c... Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:39:7: warning: old-style function definition [-Wold-style-definition] 39 | void R_PBE96_Correlation(rho,Vc_out,Ec_out,Pc_out) @@ -28512,8 +28542,6 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -Compiling revpbe_correlation.c... -Compiling becke_exchange.c... revpbe_exchange.c: In function 'R_revPBE_Exchange': revpbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] 32 | void R_revPBE_Exchange(rho,Vx,Ex,Px) @@ -28531,6 +28559,7 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ +Compiling becke_exchange.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) @@ -28569,6 +28598,7 @@ 35 | double norm; | ^~~~ 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) @@ -28579,7 +28609,7 @@ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ -Compiling hamann.c... +Compiling troullier.c... hamann.c: In function 'Suggested_Param_Hamann': hamann.c:45:9: warning: old-style function definition [-Wold-style-definition] 45 | void Suggested_Param_Hamann(num_states_psp,n_psp,l_psp, @@ -28588,7 +28618,6 @@ 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... troullier.c: In function 'Suggested_Param_Troullier': troullier.c:46:9: warning: old-style function definition [-Wold-style-definition] @@ -28602,11 +28631,31 @@ 191 | double al,amesh,rmax,Zion; | ^~~~~ Compiling gaussj.c... -Compiling vanderbilt.c... pspsolve.c: In function 'pspsolve_': pspsolve.c:40:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] 40 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; | ^~~~~~~~~~ +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, + | ^~ +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 vanderbilt.c... Compiling xpansion2.c... vanderbilt.c: In function 'Suggested_Param_Vanderbilt': vanderbilt.c:46:9: warning: old-style function definition [-Wold-style-definition] @@ -28619,12 +28668,6 @@ vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; | ^~~~~ -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; @@ -28642,19 +28685,11 @@ 139 | double r1,r2,r4,r6,r8; | ^~ Compiling psp1d.c... -gaussj.c: In function 'gaussj': -gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -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... +hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 455 | R_Screening_Cut(Vc); + | ^~~~~~~~~~~~~~~~~~~ psp1d.c: In function 'print_Psp': psp1d.c:606:9: warning: old-style function definition [-Wold-style-definition] 606 | void print_Psp(fp) @@ -28663,25 +28698,24 @@ psp1d.c:681:6: warning: old-style function definition [-Wold-style-definition] 681 | void set_Solver_Psp(solver) | ^~~~~~~~~~~~~~ -Compiling generate_rho_semicore.c... +hamann.c:209:23: note: 'w1l_prime' was declared here + 209 | double *w1l,*w1l_prime, + | ^~~~~~~~~ generate_rho_semicore.c: In function 'generate_rho_semicore': generate_rho_semicore.c:23:7: warning: old-style function definition [-Wold-style-definition] 23 | void generate_rho_semicore(semicore_type,rho_core,r_semicore,rho_semicore) | ^~~~~~~~~~~~~~~~~~~~~ -Compiling debug.c... Compiling rhamann.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; | ^~~~~ -Compiling rpsp.c... -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_c10': xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -28710,6 +28744,8 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +Making all in paw_atom +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/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); @@ -28726,43 +28762,17 @@ | ^~~~~~~~~ make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' Compiling paw_atom_driver.c... -Compiling paw_basis.c... Compiling paw_atom.c... +Compiling paw_basis.c... Compiling paw_scattering.c... Compiling paw_schrodin.c... Compiling paw_pauli.c... -Compiling paw_potential.c... Compiling paw_orbitals.c... -Compiling paw_dirac_exchange.c... Compiling paw_kinetic_energy.c... +Compiling paw_potential.c... +Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ -paw_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': +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); @@ -28812,9 +28822,6 @@ paw_atom_driver.c:54:21: warning: unused variable 'pspcode' [-Wunused-variable] 54 | int pspdat,pspcode,pspxc; | ^~~~~~~ -paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 1453 | int Ngrid; - | ^~~~~ paw_atom_driver.c:54:14: warning: unused variable 'pspdat' [-Wunused-variable] 54 | int pspdat,pspcode,pspxc; | ^~~~~~ @@ -28920,10 +28927,6 @@ 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_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) @@ -28935,11 +28938,44 @@ paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 356 | node, | ^~~~ +paw_basis.c: In function 'paw_init_paw_basis': +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ +paw_scattering.c: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ +paw_basis.c: In function 'paw_generate_projectors_vanderbilt': +paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] + 645 | double max_phi; + | ^~~~~~~ +paw_basis.c: In function 'paw_generate_projectors_blochl': +paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] + 854 | double **test_matrix; + | ^~~~~~~~~~~ +paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] + 843 | double max_phi; + | ^~~~~~~ +paw_basis.c: In function 'paw_scattering_test': +paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 1453 | int Ngrid; + | ^~~~~ 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... +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: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... @@ -28952,6 +28988,15 @@ Compiling paw_my_constants.c... Compiling paw_utilities.c... Compiling paw_output.c... +Compiling paw_sdir.c... +Compiling paw_my_memory.c... +paw_output.c: In function 'paw_generate_basis_file': +paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] + 39 | double** psi_ps0; + | ^~~~~~~ +paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] + 26 | double tmp; + | ^~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -28980,15 +29025,6 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling paw_sdir.c... -Compiling paw_my_memory.c... -paw_output.c: In function 'paw_generate_basis_file': -paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] - 39 | double** psi_ps0; - | ^~~~~~~ -paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] - 26 | double tmp; - | ^~~ paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -29029,8 +29065,8 @@ Making all in paw_utilities make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/utilities' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling nwpw_filefind.F... 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_scratch.F... Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... @@ -29038,10 +29074,11 @@ Compiling nwpw_interp.F... Compiling kerker_G.F... Compiling cpmd_properties.F... -Compiling nwpw_rdf.F... Compiling pair_dist.F... +Compiling nwpw_rdf.F... Compiling pair_dist2.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)) @@ -29050,7 +29087,7 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling auto_corr.F... +Compiling generate_unfolded_xyz.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -29058,7 +29095,6 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... @@ -29066,8 +29102,8 @@ Compiling v_psi_filefind.F... Compiling getfilling.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... @@ -29076,6 +29112,8 @@ Compiling butter.F... Compiling print_elapsed_time.F... Compiling log_integrate.F... +Compiling nwpw_parse.F... +Compiling nwpw_matrix_invert.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -29084,11 +29122,8 @@ 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling nwpw_parse.F... -Compiling nwpw_matrix_invert.F... -Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... -Compiling nwpw_kbpp_ray.F... +Compiling analysis_expansion_coef.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -29097,11 +29132,13 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... Compiling nwpw_expression.F... -Compiling nwpw_emachine.c... Compiling BA_memory.F... +Compiling nwpw_emachine.c... Compiling btdb.F... +Compiling beom.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:36:19: warning: unused variable 'valread' [-Wunused-variable] 36 | int sock = 0, valread; @@ -29113,7 +29150,9 @@ nwpw_talker.c:197:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 197 | int sock = 0, valread; | ^~~~~~~ -Compiling beom.F... +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... +Compiling nwpw_born.F... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -29145,6 +29184,7 @@ nwpw_emachine.c:178:31: warning: unused variable 'tmps' [-Wunused-variable] 178 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; | ^~~~ +Compiling nwpw_cdft.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; @@ -29157,11 +29197,15 @@ nwpw_emachine.c:945:8: warning: unused variable 'i' [-Wunused-variable] 945 | int i; | ^ -Compiling task_paulsmatrix.F... -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)) @@ -29226,17 +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)). -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_compcharge.F... -Compiling nwpw_gintegrals3.F... nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -29301,6 +29334,9 @@ 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)). +Compiling nwpw_gaunt.F... +Compiling nwpw_compcharge.F... +Compiling nwpw_gintegrals3.F... Compiling nwpw_xc.F... Compiling nwpw_vosko.F... Compiling nwpw_gga.F... @@ -29324,12 +29360,12 @@ 2098 | call ycopy(2*npack0,0.0d0,0,dng_smooth,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:4276:72: 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -29665,8 +29701,8 @@ 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_input.F... -Compiling metadynamics_aux.F... Compiling metadynamics.F... +Compiling metadynamics_aux.F... metadynamics_aux.F:227:14: 227 | C1 = metadynamics_coordnumber(sprik,n,m,r0, @@ -30296,22 +30332,6 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/TAMD' Compiling tamd_input.F... Compiling tamd.F... -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_input.F:195:47: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -30808,6 +30828,22 @@ 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 @@ -30848,9 +30884,10 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/FMM' Making all in md_xs make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/md_xs' -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' 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_input.F... Compiling md_xs.F... md_xs_input.F:125:50: @@ -30869,7 +30906,6 @@ 183 | > rtdb_put(rtdb,rtdb_name,mt_int,2,isteps) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling feff6Lib.F... md_xs.F:1116:30: 994 | call ycopy(2*nr,0.0d0,0,chi_r,1) @@ -30977,8 +31013,8 @@ Making all in nwpwxc 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_add.F... Compiling nwpwxc_nwchem.F... Compiling nwpwxc_vdw3d.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/nwpwlib/nwpwxc' @@ -31020,9 +31056,9 @@ Compiling nwpwxc_x_bnl.F... Compiling nwpwxc_x_camb88.F... Compiling nwpwxc_x_camlsd.F... -Compiling nwpwxc_x_dirac.F... Compiling nwpwxc_x_campbe.F... Compiling nwpwxc_x_cams12.F... +Compiling nwpwxc_x_dirac.F... Compiling nwpwxc_x_gill.F... Compiling nwpwxc_x_hse08.F... Compiling nwpwxc_x_ft97.F... @@ -31031,10 +31067,10 @@ Compiling nwpwxc_x_m11.F... Compiling nwpwxc_x_opt.F... Compiling nwpwxc_x_pbe.F... -Compiling nwpwxc_x_pkzb99.F... Compiling nwpwxc_x_rpbe.F... -Compiling nwpwxc_x_sogga.F... +Compiling nwpwxc_x_pkzb99.F... Compiling nwpwxc_x_s12.F... +Compiling nwpwxc_x_sogga.F... Compiling nwpwxc_x_tpss03.F... Compiling nwpwxc_x_wpbe.F... Compiling nwpwxc_x_vs98.F... @@ -31054,11 +31090,10 @@ 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_lsda.F... Compiling nwpwxc_c_vwn1_rpa.F... Compiling nwpwxc_c_vwn2.F... -Compiling nwpwxc_c_vwn3.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -31069,6 +31104,7 @@ 104 | double precision zeta, ccc | ^~~ note: 'ccc' was declared here +Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... Compiling nwpwxc_c_vwn5.F... Compiling nwpwxc_c_op.F... @@ -31077,7 +31113,6 @@ Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... -Compiling nwpwxc_c_b97.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -31085,12 +31120,12 @@ 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... nwpwxc_vdw3c.F:3035:9: 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1~~~~~~~~~~~~~~~~~~~~~~ Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' -Compiling nwpwxc_xc_kt1.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31171,17 +31206,19 @@ 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_xc_kt1.F... Compiling nwpwxc_c_spbe.F... Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... -Compiling nwpwxc_x_pw91.F... nwpwxc_vdw3b.F:1337:6: 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] +Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... +Compiling nwpwxc_x_b86b.F... nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -31194,7 +31231,6 @@ nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here 553 | double Gec_b0_rb,Gec_b0_rbrb; | ^~~~~~~~~ -Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh @@ -31404,18 +31440,25 @@ Making all in psi make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lib/psi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/lib/psi' -Compiling dipole_efield.F... Compiling dipole.F... +Compiling dipole_efield.F... Compiling orthocheck.f... Compiling psi.F... Compiling psi_spin2.F... -Compiling geodesic2.F... Compiling geodesic.F... -Compiling psi_dmatrix.F... +Compiling geodesic2.F... Compiling Grassman.F... +Compiling psi_read.F... +Compiling psi_dmatrix.F... Compiling psi_write.F... Compiling rho_write.F... -Compiling psi_read.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) psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -31448,13 +31491,70 @@ 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -rho_write.F:90:26: +psi_write.F:105:26: - 89 | call iwrite(6,version,1) + 104 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,nfft,3) + 105 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:108:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 108 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:264:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 264 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:267:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 267 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:425:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 425 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:428:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 428 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:583:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 583 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:586:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 586 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_read.F... psi_read.F:93:25: 92 | call iread(5,version,1) @@ -31582,70 +31682,6 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:105:26: - - 104 | call iwrite(6,version,1) - | 2 - 105 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 108 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:264:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 264 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:267:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 267 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:425:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 425 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:428:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 428 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:583:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 583 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:586:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 586 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_read.F... rho_read.F:82:25: 81 | call iread(5,version,1) @@ -31662,23 +31698,6 @@ | 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_write.F:101:26: - - 100 | call iwrite(6,version,1) - | 2 - 101 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: - - 100 | call iwrite(6,version,1) - | 2 -...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_new.F... v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -31710,49 +31729,35 @@ 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... Compiling v_psi_new.F... -psi_new.F:138:42: - - 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) - | 2 -...... - 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -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) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: +v_psi_write.F:101:26: - 91 | call iwrite(6,version,1) + 100 | call iwrite(6,version,1) | 2 -...... - 95 | call iwrite(6,ne,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) -psi_write_filename.F:243:26: +v_psi_write.F:104:26: - 91 | call iwrite(6,version,1) + 100 | call iwrite(6,version,1) | 2 ...... - 243 | call iwrite(6,nfft,3) + 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:246:26: +Compiling psi_history.F... +psi_new.F:138:42: - 91 | call iwrite(6,version,1) - | 2 + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 ...... - 246 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 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_write_filename.F... +Compiling psi_read_filename.F... Compiling polarizability.F... psi_read_filename.F:76:22: @@ -31817,6 +31822,37 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:92:26: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:95:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 95 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:243:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 243 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:246:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 246 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... psi.F:5993:40: @@ -32135,6 +32171,14 @@ 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))) @@ -32159,14 +32203,6 @@ 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))) @@ -32279,8 +32315,8 @@ Compiling coulomb.F... Compiling coulomb2.F... Compiling coulomb_screened.F... -Compiling coulomb_filter.F... Compiling coulomb_screened_small.F... +Compiling coulomb_filter.F... coulomb2.F:399:27: 285 | call D3dB_rc_fft3f(2,dbl_mb(glr(1))) @@ -32380,15 +32416,16 @@ 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_bwexc.F... -Compiling v_mexc.F... Compiling v_dirac.F... -Compiling nwpw_meta_gga.F... +Compiling v_mexc.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... +Compiling b3lyp.F... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -32505,7 +32542,8 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here -Compiling b3lyp.F... +Compiling bnl2007_x.F... +Compiling hsepbe.F... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -32546,6 +32584,8 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here +Compiling beef_gga.f... +Compiling pw92c.f... v_mexc.F:387:72: 387 | fdn(1) = xfdn(1) @@ -32566,10 +32606,6 @@ 41 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here -Compiling bnl2007_x.F... -Compiling hsepbe.F... -Compiling beef_gga.f... -Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... Compiling scan.f... @@ -32852,10 +32888,10 @@ Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... Compiling psp_stress.F... -Compiling semicore_force.F... Compiling semicore.F... -Compiling psp_U.F... +Compiling semicore_force.F... Compiling psp_ld.F... +Compiling psp_U.F... psp_stress.F:558:22: 557 | call iread(5,version,1) @@ -33661,9 +33697,65 @@ Compiling pspw_Grsm_list.F... Compiling pspw_lmbfgs.F... Compiling pspw_lmbfgs2.F... -Compiling pspw_diis.F... Compiling pspw_lmbfgs3.F... +Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... +pspw_diis.F:78:26: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 78 | call ycopy(max_list,d,1,c,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_diis.F:79:35: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 79 | call ycopy(max_list*max_list,B,1,A,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +pspw_lmbfgs2.F:83:32: + + 59 | call yscal(ngras,(-1.0d0),g,1) + | 2 +...... + 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:85:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:97:25: + + 91 | > dbl_mb(ss(1)), + | 2 +...... + 97 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs2.F:102:35: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:102:51: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -33720,22 +33812,6 @@ 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_diis.F:78:26: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 78 | call ycopy(max_list,d,1,c,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_diis.F:79:35: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 79 | call ycopy(max_list*max_list,B,1,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) pspw_rmmdiis.F:144:41: 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) @@ -33760,46 +33836,6 @@ 149 | call Pack_cc_dot(1,psi_out,psi_out,w) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:83:32: - - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 -...... - 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:85:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:97:25: - - 91 | > dbl_mb(ss(1)), - | 2 -...... - 97 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:102:35: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:102:51: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). 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 @@ -33904,44 +33940,12 @@ Compiling pawppv1.F... Compiling hghppv1.F... Compiling HGH_local.F... -Compiling Tesseral.F... Compiling HGH_nonlocal.F... -Compiling kbppv3-stress.F... +Compiling Tesseral.F... Compiling kbppv3.F... -psp_stress_formatter.F:79:33: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 79 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:108:58: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling kbppv3-stress.F... 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)). Compiling setup_kbpp.f... -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) @@ -33950,6 +33954,14 @@ 120 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_formatter_input.F:238:36: + + 192 | > mt_int,1,kbpp_number)) + | 2 +...... + 238 | > mt_dbl,1,rlocal)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pawppv1.F:430:23: 428 | call iwrite(2,psp_type,1) @@ -34046,14 +34058,45 @@ 475 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_formatter_input.F:238:36: +psp_formatter.F:78:33: - 192 | > mt_int,1,kbpp_number)) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 238 | > mt_dbl,1,rlocal)) - | 1 + 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) +kbppv3-stress.F:100:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3-stress.F:104:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3-stress.F:322:23: + + 321 | call iwrite(2,version,1) + | 2 + 322 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -34102,28 +34145,21 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3-stress.F:100:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3-stress.F:104:27: +psp_stress_formatter.F:79:33: - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 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: + 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: - 321 | call iwrite(2,version,1) - | 2 - 322 | call iwrite(2,ngrid,3) - | 1 + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:110:48: @@ -34216,6 +34252,8 @@ Compiling integrate_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... +Compiling kbppv3d_stress.F... +Compiling integrate_kbppv3d.f... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -34256,7 +34294,6 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3d_stress.F... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -34280,12 +34317,12 @@ 321 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3d.f... Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... -Compiling kbppv3e_stress.F... Compiling kbppv3e.F... +Compiling kbppv3e_stress.F... +Compiling integrate_kbppv3e.f... kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34309,7 +34346,6 @@ 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... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34367,6 +34403,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... kbppv3d.F:297:72: 297 | > ierr) @@ -34427,7 +34464,6 @@ 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^~~~~~~~~ note: 'sc_r_indx' declared here -Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... Compiling integrate_e_stress_ray.F... @@ -34454,6 +34490,61 @@ Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... Compiling v_wvfnc_new.F... +wvfnc_init_input.F:244:43: + + 234 | > mt_int,1,nup)) + | 2 +...... + 244 | > mt_int,(4*nup+1),up_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:249:45: + + 234 | > mt_int,1,nup)) + | 2 +...... + 249 | > mt_int,(4*ndown+1),down_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:254:35: + + 234 | > mt_int,1,nup)) + | 2 +...... + 254 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init.F:56:57: + + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init.F:115:20: + + 114 | call iwrite(6,version,1) + | 2 + 115 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_init.F:118:20: + + 114 | call iwrite(6,version,1) + | 2 +...... + 118 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_init.F:141:22: + + 116 | call dwrite(6,unita,9) + | 2 +...... + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_reformat.F:67:19: 66 | call iread(5,version,1) @@ -34500,37 +34591,6 @@ 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.F:56:57: - - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_init.F:115:20: - - 114 | call iwrite(6,version,1) - | 2 - 115 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: - - 114 | call iwrite(6,version,1) - | 2 -...... - 118 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: - - 116 | call dwrite(6,unita,9) - | 2 -...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_expander.F:63:19: 62 | call iread(5,version,1) @@ -34577,14 +34637,52 @@ 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init_input.F:154:35: +wvfnc_ionize.F:84:19: - 144 | > mt_int,1,nup)) - | 2 + 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 ...... - 154 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). + 87 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:102:20: + + 101 | call iwrite(6,version,1) + | 2 + 102 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:105:20: + + 101 | call iwrite(6,version,1) + | 2 +...... + 105 | call iwrite(6,nne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:128:23: + + 85 | call dread(5,unita,9) + | 2 +...... + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:134:26: + + 103 | call dwrite(6,unita,9) + | 2 +...... + 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_new.F:169:20: 168 | call iwrite(6,version,1) @@ -34632,29 +34730,6 @@ 301 | call dwrite(6,fx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -v_wvfnc_new.F:60:20: - - 59 | call iwrite(6,version,1) - | 2 - 60 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: - - 59 | call iwrite(6,version,1) - | 2 -...... - 63 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: - - 61 | call dwrite(6,unita,9) - | 2 -...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -34765,105 +34840,66 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_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: +v_wvfnc_init.F:46:59: - 234 | > mt_int,1,nup)) - | 2 + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 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: + 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_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_ionize.F:84:19: - - 83 | call iread(5,version,1) - | 2 - 84 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:87:19: - - 83 | call iread(5,version,1) - | 2 -...... - 87 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:102:20: +v_wvfnc_init.F:90:20: - 101 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 - 102 | 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_ionize.F:105:20: +v_wvfnc_init.F:93:20: - 101 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 ...... - 105 | call iwrite(6,nne,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_ionize.F:128:23: - - 85 | call dread(5,unita,9) - | 2 -...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:134:26: +v_wvfnc_init.F:103:22: - 103 | call dwrite(6,unita,9) - | 2 + 91 | call dwrite(6,unita,9) + | 2 ...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:90:20: +v_wvfnc_new.F:60:20: - 89 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,ngrid,3) + 60 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: +v_wvfnc_new.F:63:20: - 89 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 ...... - 93 | call iwrite(6,ne,2) + 63 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: +v_wvfnc_new.F:73:22: - 91 | call dwrite(6,unita,9) + 61 | call dwrite(6,unita,9) | 2 ...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_convert_restricted.F:60:19: @@ -34930,7 +34966,6 @@ 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)) @@ -34939,22 +34974,23 @@ 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 pspw_wannier_old.F... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... -Compiling pspw_translate.F... -silvestrelli_overlap.F:60:72: +silvestrelli_overlap_old.F:53:72: - 60 | psis = rgrid(1) + n2ft3d + 53 | psic = rgrid(1) | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:15: +silvestrelli_overlap_old.F:38:15: - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^~~~~~~~ note: 'rgrid' declared here +Compiling pspw_translate.F... Compiling expand_cell.F... pspw_wannier2.F:236:28: @@ -34973,34 +35009,12 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling wvfnc_expand_cell.F... -silvestrelli_overlap_old.F:53:72: - - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:15: - - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^~~~~~~~ -note: 'rgrid' declared here -silvestrelli_overlap.F:187:72: +silvestrelli_overlap.F:60:72: - 187 | psis = rgrid(1) + n2ft3d + 60 | 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 -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling band_reformat_c_wvfnc.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -35047,29 +35061,20 @@ 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: +silvestrelli_overlap.F:41:15: - 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: + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^~~~~~~~ +note: 'rgrid' declared here +expand_cell.F:51:44: - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 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)). + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling makenodefunctions.F... band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -35156,6 +35161,11 @@ 346 | call iread(5,ngrid,3) | 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) band_reformat_c_wvfnc.F:349:19: 48 | call iread(5,version,1) @@ -35180,6 +35190,32 @@ 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: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)). +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 make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/makepsi' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libpspw.lock @@ -35192,30 +35228,38 @@ make[5]: Entering 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' Compiling cpsd_input.F... -Compiling cpsdv5.F... Compiling cpmd_input.F... -Compiling mmsdv1.F... +Compiling cpsdv5.F... Compiling cpmdv5.F... +Compiling mmsdv1.F... Compiling inner_loop_md.F... -Compiling psi_lmbda_sic.f... -Compiling psi_lmbda.f... Compiling mm_loop.F... +Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... -Compiling psi_lmbda2.f... -Compiling psi_lmbda3.f... +Compiling psi_lmbda.f... cpsdv5.F:793:2: 793 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] -cpsd_input.F:136:54: +Compiling psi_lmbda3.f... +Compiling psi_lmbda2.f... +inner_loop_md.F:465:27: - 116 | > geometry_optimize) - | 2 + 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + | 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)). + 465 | > dcpl_mb(tmp1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +inner_loop_md.F:531:30: + + 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + | 2 +...... + 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -35232,22 +35276,14 @@ 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop_md.F:465:27: - - 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 -...... - 465 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop_md.F:531:30: +cpsd_input.F:136:54: - 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 + 116 | > geometry_optimize) + | 2 ...... - 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). + 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cpmd_input.F:172:54: 155 | > geometry_optimize) @@ -35294,6 +35330,23 @@ Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... +Compiling inner_loop.F... +inner_loop.F:478:27: + + 452 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + | 2 +...... + 478 | > dcpl_mb(tmp1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +inner_loop.F:539:30: + + 474 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + | 2 +...... + 539 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -35310,7 +35363,6 @@ 148 | call nwpw_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling inner_loop.F... pspw_et.F:1594:41: 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) @@ -35319,22 +35371,6 @@ 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))) - | 2 -...... - 478 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop.F:539:30: - - 474 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 -...... - 539 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/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 @@ -35374,6 +35410,8 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling cgsd_energy.F... +Compiling cgsd_excited.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -35382,33 +35420,6 @@ 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling cgsd_energy.F... -Compiling cgsd_excited.F... -Compiling cgsd_oep_eigenvalues.F... -mmmdv1.F:719:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 719 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 729 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 732 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsdv5.F:712:25: 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35417,39 +35428,6 @@ 712 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgminimize.F... -cgoptimize1.F:716:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 716 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 719 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 729 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 732 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsdv5.F:715:25: 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35474,6 +35452,7 @@ 730 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgsd_oep_eigenvalues.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -35514,38 +35493,38 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1079:25: +mmmdv1.F:719:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1079 | > 3,dipole) + 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsd_energy.F:281:36: - - 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) - | 2 - 280 | call ecce_print1('iterative total energy difference', - 281 | > mt_dbl, deltae, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cgsd_energy.F:1209:19: +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) +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) @@ -35570,13 +35549,80 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgminimize.F... +cgoptimize1.F:716:25: + + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 716 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgoptimize1.F:719:25: + + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 719 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgoptimize1.F:729:25: + + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 729 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgoptimize1.F:732:25: + + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 732 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgminimize2.F... +cgsd_energy.F:281:36: + + 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) + | 2 + 280 | call ecce_print1('iterative total energy difference', + 281 | > mt_dbl, deltae, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cgsd_energy.F:1209:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1209 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgsd_energy.F:1547:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1547 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... Compiling bfgsminimize3.F... Compiling bfgsminimizeABC.F... Compiling bybminimize0.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 bybminimize.F... Compiling bybminimize2.F... Compiling sdminimize.F... @@ -35594,6 +35640,16 @@ note: 'enew' was declared here Compiling kp_structure.F... Compiling pspw_director.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 pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -35614,16 +35670,6 @@ 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 @@ -35640,16 +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 -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())) @@ -35674,22 +35710,14 @@ 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... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis.F... +Compiling orb_pop.F... Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... -Compiling orb_pop.F... Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling pspw_atom_analysis.F... -analysis.F:167:40: - - 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then - | 2 -...... - 167 | > dbl_mb(b0(1)+(k-1)*6))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). orb.F:75:45: 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) @@ -35698,10 +35726,18 @@ 75 | > dbl_mb(b0(1)+(k-1)*6))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +analysis.F:167:40: + + 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then + | 2 +...... + 167 | > dbl_mb(b0(1)+(k-1)*6))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling pspw_APC.F... Compiling util_diag_jacobi.F... -Compiling util_sorteps.F... Compiling pspw_atom_Efield.F... +Compiling util_sorteps.F... Compiling pspw_atom_Efield_grad.F... pspw_APC.F:1313:47: @@ -35927,16 +35963,8 @@ 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_springs.F... Compiling pspw_2qmmm.F... -pspw_2qmmm.F:78:46: - - 60 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nfrag)) nfrag = 0 - | 2 -...... - 78 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling pspw_springs.F... pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -36009,6 +36037,14 @@ 2115 | if (.not.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pspw_2qmmm.F:78:46: + + 60 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nfrag)) nfrag = 0 + | 2 +...... + 78 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pspw_qmmm.F:106:46: 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. @@ -36268,17 +36304,9 @@ Compiling lcao_generate_vlmatrix.F... Compiling lcao_generate_vnlmatrix.F... Compiling lcao_generate_vhxcmatrix.F... +Compiling lcao_new_dn.F... Compiling lcao_init_dn.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)). Compiling lcao_make_psi.F... -Compiling lcao_new_dn.F... Compiling lcao_write_psi.F... lcao_generate_vlmatrix.F:98:30: @@ -36296,6 +36324,14 @@ 99 | call D3dB_cr_pfft3b(1,1,dbl_mb(vpsi)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +wvfnc_new_lcao_density.F:371:29: + + 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) + | 2 +...... + 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:112:28: 97 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -36312,7 +36348,6 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcaov1.F... lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -36339,6 +36374,7 @@ 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi | ^~~~~~~~ note: 'vlr_l' declared here +Compiling lcaov1.F... lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -36416,8 +36452,6 @@ Compiling io_utils.F... Compiling chkerr.F... Compiling double_factorial.f... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling bessel_transform.F... Compiling paw_gauss_weights.F... Compiling paw_spher_grid.F... @@ -36425,6 +36459,8 @@ f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] double_factorial.f:15:72: 15 | end @@ -36704,9 +36740,9 @@ Making all in paw_special_functions make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/paw_special_functions' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/paw_special_functions' +Compiling paw_spher_func.F... Compiling paw_double_factorial.F... Compiling paw_gamma_function.F... -Compiling paw_spher_func.F... Compiling paw_hypergeom1F1.F... paw_hypergeom1F1.F:12:48: @@ -36920,8 +36956,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/paw_xc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/paw_xc' Compiling paw_xc.F... -Compiling paw_vosko.F... Compiling paw_dirac_x.F... +Compiling paw_vosko.F... Compiling paw_gga.F... paw_xc.F:1315:72: @@ -37376,146 +37412,154 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/cpsd' Compiling paw_sd.F... Compiling paw_cpmd.F... -Compiling paw_inner_loop.F... Compiling paw_inner_loop_md.F... +Compiling paw_inner_loop.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)), + 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 + | 2 +...... + 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_inner_loop.F:675:25: + + 376 | > dcpl_mb(dng(1)), | 2 ...... - 722 | > dn_cmp_smooth, - | 1 + 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.F:327:32: +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: +paw_inner_loop_md.F:722:23: - 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 - | 2 + 387 | > dcpl_mb(dng(1)), + | 2 ...... - 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) - | 1 + 722 | > dn_cmp_smooth, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:675:25: +paw_sd.F:903:40: - 376 | > dcpl_mb(dng(1)), - | 2 + 331 | call ycopy(20,0.0d0,0,E,1) + | 2 ...... - 675 | > dn_cmp_smooth, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). + 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) @@ -37532,14 +37576,6 @@ 539 | > dcpl_mb(psi0(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_sd.F:903:40: - - 331 | call ycopy(20,0.0d0,0,E,1) - | 2 -...... - 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:200:35: 200 | integer icount,it_in,it_out,icount_shift @@ -37556,17 +37592,17 @@ Making all in cgsd make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/cgsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/cgsd' -Compiling paw_gradient.F... Compiling paw_energy.F... Compiling paw_noit_energy.F... +Compiling paw_gradient.F... Compiling paw_stress.F... -Compiling paw_cgsd_energy.F... Compiling paw_minimizer.F... +Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... -Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... +Compiling paw_sdminimize.F... paw_minimizer.F:500:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) @@ -37604,26 +37640,10 @@ Making all in cell_optimize make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/cell_optimize' +Compiling paw_stress_numerical.F... Compiling paw_stress_fd.F... Compiling paw_cell_optimize.F... Compiling paw_update_unitcell.F... -Compiling paw_stress_numerical.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_update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) @@ -37690,6 +37710,22 @@ 362 | call ycopy(6,ke_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +paw_cell_optimize.F:42:32: + + 34 | > mt_int,1,optimize_strategy) + | 2 +...... + 42 | > mt_int,6,optimize_lattice) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +paw_cell_optimize.F:46:32: + + 34 | > mt_int,1,optimize_strategy) + | 2 +...... + 46 | > mt_dbl,6,lattice_tolerances) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/paw/cell_optimize' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libpaw.lock @@ -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: @@ -37744,16 +37780,16 @@ 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 c_cgsd_noit_energy.F... Compiling c_cgsd_energy_gradient.F... Compiling c_cgsd_energy_stress.F... -Compiling c_cgsd_excited.F... +Compiling c_cgsd_noit_energy.F... Compiling c_cgminimize.F... +Compiling c_cgsd_excited.F... Compiling c_cgminimize2.F... +Compiling c_bfgsminimizeABC.F... Compiling c_cgminimizeABC.F... -Compiling c_bfgsminimize.F... Compiling c_bybminimize0.F... -Compiling c_bfgsminimizeABC.F... +Compiling c_bfgsminimize.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -37762,6 +37798,7 @@ 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... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -37786,7 +37823,6 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling c_bybminimize.F... Compiling c_bybminimize2.F... Compiling c_sdminimize.F... Compiling c_nominimize.F... @@ -37828,8 +37864,8 @@ Making all in structure make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/structure' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/structure' -Compiling band_interpolate_structure.F... Compiling band_structure.F... +Compiling band_interpolate_structure.F... Compiling band_fft_structure.F... Compiling band_kp_structure.F... band_structure.F:693:38: @@ -37840,36 +37876,36 @@ 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: @@ -38131,12 +38167,12 @@ Compiling borbs_formatter.F... Compiling kbpp_band.F... Compiling kbpp_band_orb.F... -Compiling integrate_kbpp_band_local.F... Compiling setup_kbpp_band.f... -Compiling integrate_kbpp_band_nonlocal.F... +Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_orb.F... -Compiling integrate_kbpp_band_ray.F... +Compiling integrate_kbpp_band_nonlocal.F... Compiling kbpp_band_ray.F... +Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_local_new.F... Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band_orb.F:104:48: @@ -38211,6 +38247,8 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... +Compiling integrate_kbpp_band_stress_local.F... +Compiling integrate_kbpp_band_stress_nonlocal.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -38234,18 +38272,15 @@ 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 HGH_band_local.F... Compiling integrate_kbpp_band_stress_nonlocal_new.F... +Compiling HGH_band_local.F... Compiling HGH_band_nonlocal.F... Compiling Tesseral_band.F... Compiling Spherical_band.F... Compiling hghpp_band.F... Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38294,6 +38329,58 @@ 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) + | 2 +...... + 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:126:49: + + 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:386:23: + + 384 | call iwrite(2,psp_type,1) + | 2 + 385 | call iwrite(2,version,1) + 386 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:389:23: + + 387 | call dwrite(2,unita,9) + | 2 + 388 | call cwrite(2,atom,2) + 389 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:390:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 390 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:405:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 405 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling integrate_kbpp_e_band_local.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -38357,57 +38444,8 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling integrate_kbpp_e_band_nonlocal.F... -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_e_band_nonlocal_new.F... -Compiling integrate_kbpp_e_band_local.F... +Compiling integrate_kbpp_e_band_local_new.F... +Compiling integrate_kbpp_e_band_ray.F... rkbpp_band.F:854:72: 854 | return @@ -38418,19 +38456,7 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here -Compiling integrate_kbpp_e_band_local_new.F... -Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... -rkbpp_band.F:761:72: - - 761 | f(k)=a*vv*rho(k) - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38454,8 +38480,18 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_e_band_stress_local_new.F... +rkbpp_band.F:761:72: + + 761 | f(k)=a*vv*rho(k) + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here Compiling integrate_kbpp_e_band_stress_local.F... +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... @@ -38845,14 +38881,6 @@ 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -38861,6 +38889,14 @@ 542 | > dbl_mb(psi2_shift), npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_semicore.F:459:32: + + 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) + | 2 +...... + 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:584:48: 294 | call C3dB_Vector_SumAll((2*nproj),dcpl_mb(zsw1u(1))) @@ -39456,8 +39492,8 @@ Compiling cpsi_spin2.F... Compiling c_check.F... Compiling cpsi_read.F... -Compiling crho_read.F... Compiling cpsi_write.F... +Compiling crho_read.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -39468,6 +39504,119 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +BGrsm.F:113:34: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 138 | call ycopy(nsize,A,1,C,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +crho_read.F:87:25: + + 86 | call iread(5,version,1) + | 2 + 87 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_read.F:110:56: + + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling crho_write.F... +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... cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -39571,118 +39720,6 @@ 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 crho_write.F... -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 138 | call ycopy(nsize,A,1,C,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -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 cpsi_new.F... crho_write.F:90:26: 89 | call iwrite(6,version,1) @@ -39690,7 +39727,7 @@ 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_cpsi_new.F... +Compiling v_cpsi_read.F... c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -39723,8 +39760,6 @@ 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling v_cpsi_read.F... -Compiling v_cpsi_write.F... c_geodesic.F:1668:72: 1668 | denergy = denergy + denergyB @@ -39774,6 +39809,7 @@ 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 v_cpsi_write.F... v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) @@ -39789,8 +39825,6 @@ 101 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling c_rho_symmetrizer.F... -Compiling cpsi_printeigall.F... cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -39890,6 +39924,8 @@ 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) +Compiling c_rho_symmetrizer.F... +Compiling cpsi_printeigall.F... cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -40248,12 +40284,12 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/dplot' Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis' Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis/APC' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis/APC' Compiling band_analysis.F... Compiling orb_pop_borb.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis/APC' band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -40278,16 +40314,6 @@ 333 | call K1dB_Vector_SumAll(2*36*nion*nemax,dcpl_mb(a(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling band_APC.F... -Compiling band_atom_Efield.F... -band_APC.F:55:52: - - 51 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) - | 2 -...... - 55 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). band_analysis.F:341:63: 341 | WRITE(luout,1510) N,SPN(SPIN),dbl_mb(sum_shift+N-1), @@ -40298,15 +40324,25 @@ 52 | integer A_shift,sum_shift,psi_shift,eig_shift | ^~~~~~~~~ note: 'sum_shift' was declared here +Compiling band_APC.F... +Compiling band_atom_Efield.F... +band_APC.F:55:52: + + 51 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) + | 2 +...... + 55 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis/APC' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o echo /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libband.a /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libband.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis/APC' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis/APC' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libband.a band_analysis.o orb_pop_borb.o @@ -40327,11 +40363,11 @@ 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[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw/minimizer' +Compiling task_ofpw.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw' -Compiling ofpw_cgsd_energy.F... Compiling ofpw_minimizer.F... +Compiling ofpw_cgsd_energy.F... Compiling ofpw_cgminimize.F... ofpw_minimizer.F:503:25: @@ -40389,8 +40425,8 @@ Making all in cpsd make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw/cpsd' -Compiling inner_loop_ofpw.F... Compiling ofpwsd.F... +Compiling inner_loop_ofpw.F... Compiling chi_lmbda.f... inner_loop_ofpw.F:160:32: @@ -40447,39 +40483,8 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwpw/ofpw/lib/chi' Compiling chi_read.F... Compiling chi_write.F... -Compiling chi_expander.F... Compiling chi_new.F... -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling chi_expander.F... chi_write.F:86:23: 85 | call iwrite(6,version,1) @@ -40541,6 +40546,37 @@ 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +chi_read.F:73:22: + + 72 | call iread(5,version,1) + | 2 + 73 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:76:22: + + 72 | call iread(5,version,1) + | 2 +...... + 76 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:84:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 83 | msglen = 3 + 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:90:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/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 @@ -40659,23 +40695,23 @@ Making all in fftpack make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/fft/pfft1.0/fftpack' -Compiling scfftb.F... Compiling dcfftb.F... +Compiling scfftb.F... Compiling dcfftf.F... +Compiling scfftf.F... Compiling dcffti.F... Compiling scffti.F... -Compiling scfftf.F... -Compiling dcftf1.F... +Compiling dcftb1.F... Compiling scftb1.F... +Compiling dcftf1.F... Compiling scftf1.F... Compiling dcfti1.F... -Compiling dcftb1.F... Compiling scfti1.F... Compiling dpssb.F... +Compiling dpssb2.F... Compiling spssb.F... -Compiling dpssb3.F... Compiling spssb2.F... -Compiling dpssb2.F... +Compiling dpssb3.F... Compiling spssb3.F... scfti1.F:14:72: @@ -40687,7 +40723,6 @@ 12 | 102 ntry = ntryh(j) | ^~~~ note: 'ntry' was declared here -Compiling dpssb4.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -40704,7 +40739,6 @@ 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 spssb4.F... dcfti1.F:19:72: 19 | if (j.gt.4) ntry = ntry + 2 @@ -40747,6 +40781,9 @@ 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 dpssb4.F... +Compiling spssb4.F... +Compiling dpssb5.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -40795,7 +40832,6 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssb5.F... Compiling spssb5.F... dpssb5.F:81:43: @@ -40882,6 +40918,7 @@ 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 @@ -40914,7 +40951,6 @@ 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: @@ -40949,6 +40985,7 @@ 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dpssf5.F... dpssf4.F:55:43: 34 | do 103 i=2,ido,2 @@ -40965,9 +41002,7 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf5.F... Compiling spssf5.F... -Compiling drfftb.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -40976,6 +41011,8 @@ 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling srfftb.F... +Compiling drfftb.F... dpssf5.F:77:41: 49 | do 103 i=2,ido,2 @@ -41033,7 +41070,6 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling drfftf.F... -Compiling srfftb.F... Compiling srfftf.F... Compiling drffti.F... Compiling srffti.F... @@ -41052,6 +41088,7 @@ 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb2.F... dradb2.F:34:46: 28 | do i = 1, (ido - 1)/2 @@ -41060,19 +41097,14 @@ 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... +Compiling sradb3.F... +Compiling dradb4.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 dradb3.F... -Compiling sradb3.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -41105,9 +41137,14 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb4.F... Compiling sradb4.F... +srfti1.F:14:7: + + 14 | 102 ntry = ntryh(j) + | ^~~~ +note: 'ntry' was declared here Compiling dradb5.F... +Compiling sradb5.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -41116,8 +41153,6 @@ 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradbg.F... -Compiling sradb5.F... dradb4.F:55:46: 37 | do i = 1, ((ido - 1)/2) @@ -41158,6 +41193,8 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradbg.F... +Compiling sradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -41222,7 +41259,6 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradbg.F... Compiling dradf2.F... dradf2.F:29:44: @@ -41241,7 +41277,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf2.F... Compiling dradf3.F... -Compiling sradf3.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -41273,6 +41308,7 @@ 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf3.F... Compiling dradf4.F... Compiling sradf4.F... dradf4.F:36:44: @@ -41406,20 +41442,20 @@ Compiling fillup.F... Compiling mapfil.F... Compiling mapchk.F... +Compiling prlst2.F... Compiling xstop.F... Compiling pairup.F... -Compiling prlst2.F... Compiling gexit.F... Compiling igdiff.F... Compiling lstcnt.F... Compiling lstind.F... Compiling pfft.F... -Compiling pfft3d.F... Compiling prfft3.F... Compiling prfft.F... Compiling prffti.F... -Compiling chk3d.F... +Compiling pfft3d.F... Compiling mfftc1.F... +Compiling chk3d.F... Compiling mfftr1.F... Compiling mcfftr.F... Compiling mrfftr.F... @@ -41477,17 +41513,15 @@ Compiling ana_define.F... Compiling ana_diel.F... Compiling ana_esppt.F... +Compiling ana_finish.F... Compiling ana_groups.F... Compiling ana_hbond.F... -Compiling ana_finish.F... Compiling ana_index.F... Compiling ana_init.F... Compiling ana_inirms.F... Compiling ana_initx.F... Compiling ana_input.F... Compiling ana_pltgrd.F... -Compiling ana_rama.F... -Compiling ana_rdhdr.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -41503,17 +41537,11 @@ 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_rama.F... +Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... Compiling ana_rdref.F... -ana_rdfram.F:194:29: - - 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ana_rdtop.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -41522,6 +41550,14 @@ 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)). +ana_rdfram.F:194:29: + + 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ana_rdtop.F... Compiling ana_report.F... Compiling ana_rmsdev.F... ana_rdtop.F:165:29: @@ -41532,7 +41568,6 @@ 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_rtdbin.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -41543,6 +41578,7 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^~~~ note: 'timf' was declared here +Compiling ana_rtdbin.F... Compiling ana_select.F... Compiling ana_sizref.F... Compiling ana_tag.F... @@ -41651,8 +41687,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/nwmd' Compiling nwmd.F... Compiling md_start.F... -Compiling md_input.F... Compiling md_main.F... +Compiling md_input.F... Compiling md_finish.F... Compiling prp_init.F... Compiling prp_main.F... @@ -41858,9 +41894,9 @@ Compiling cf_hopping.F... Compiling cf_induce.F... Compiling cf_list.F... -Compiling cf_main.F... Compiling cf_init.F... Compiling cf_pairs.F... +Compiling cf_main.F... Compiling cf_pbc.F... Compiling cf_rdgeom.F... Compiling cf_shake.F... @@ -41875,31 +41911,8 @@ 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_init.F:520:28: - - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 - 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) - 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_init.F:267:28: - - 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_init.F:335:28: - - 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_rdtop.F:356:28: +Compiling pme_init.F... +cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) | 2 @@ -41915,7 +41928,6 @@ 472 | call ga_brdcst(mcf_69,iffld,numbi,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling pme_init.F... Compiling pme_fft.F... Compiling pme_grid.F... pme_grid.F:522:49: @@ -41950,6 +41962,30 @@ 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_init.F:520:28: + + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 + 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) + 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_init.F:267:28: + + 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +...... + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +cf_init.F:335:28: + + 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +...... + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_init.F:2133:72: 2133 | rlam(1)=one-rlam(1) @@ -42346,13 +42382,13 @@ Compiling drdy_input.F... Compiling Input_for_drdy.F... Compiling drdy_synch.F... +Compiling rgener.F... Compiling read_drdy_rtdb.F... Compiling ratoms.F... -Compiling rgener.F... Compiling rstat.F... Compiling rpath.F... -Compiling rgeom.F... Compiling rgsad.F... +Compiling rgeom.F... Compiling rphwrt.F... drdy_input.F:113:55: @@ -42364,11 +42400,11 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling drdy_sort.F... Compiling react.F... -Compiling trans.F... Compiling potset_nwchem.F... +Compiling trans.F... Compiling tranf.F... -Compiling drdy_center.F... Compiling rotx.F... +Compiling drdy_center.F... Compiling moiten.F... Compiling pot2.F... Compiling rotmat.F... @@ -42381,16 +42417,6 @@ Compiling setpth.F... Compiling diagf.F... Compiling pmlqsp.F... -Compiling pmclqa.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 @@ -42401,16 +42427,25 @@ 12 | Integer i,ierr,ilrg | ^~~~ note: 'ilrg' was declared here +Compiling mxlneq.F... +Compiling pmclqa.F... Compiling path.F... Compiling path2.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 pot1.F... Compiling euler.F... Compiling pmlqa.F... Compiling dsdt.F... -Compiling rsp.F... Compiling pmcube.F... +Compiling rsp.F... Compiling fdiag.F... -Compiling potsp.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) @@ -42421,6 +42456,7 @@ 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm | ^~~~~ note: 'slast' was declared here +Compiling potsp.F... Compiling projct.F... Compiling pythag.F... Compiling getstr.F... @@ -42428,6 +42464,16 @@ 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)) @@ -42444,16 +42490,6 @@ 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 @@ -42543,10 +42579,10 @@ Making libraries in qmmm make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/qmmm' Compiling qmmm.F... -Compiling mm_interface.F... Compiling task_qmmm_gradient.F... -Compiling qmmm_data.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... @@ -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))) @@ -42567,14 +42611,16 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -qmmm_main.F:72:54: +Compiling qmmm_cons.F... +qmmm_check_forces.F:100:56: - 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 + 47 | > mt_int,1,nregion)) + | 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)). + 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... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -42583,6 +42629,14 @@ 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)). +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:817:25: 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) @@ -42599,26 +42653,6 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmmm_cons.F... -qmmm_bq.F:66:34: - - 42 | > mt_dbl,3*n,c)) - | 2 -...... - 66 | > mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_geom.F... -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... -Compiling task_qmmm_optimize.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -42640,24 +42674,8 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling task_qmmm_dynamics.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)). -Compiling qmmm_output.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)) @@ -42674,27 +42692,9 @@ 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_dynamics.F:152:16: - - 152 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -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 task_qmmm_dynamics.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)) @@ -42703,26 +42703,7 @@ 230 | + mt_int,nr,int_mb(i_ires))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling mm_utils.F... Compiling qmmm_input.F... -qmmm_esp.F:316:19: - - 316 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:272:15: - - 272 | logical ofile - | ^~~~~ -note: 'ofile' was declared here -qmmm_output.F:70:43: - - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_cons.F:385:72: 385 | log_mb(i_maps+i-1) = flag @@ -42733,7 +42714,6 @@ 338 | logical flag | ^~~~ note: 'flag' was declared here -Compiling qmmm_pes.F... qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -42755,40 +42735,30 @@ 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:388:15: - - 388 | logical ofile - | ^~~~~ -note: 'ofile' was declared here -qmmm_pes.F:112:28: +task_qmmm_dynamics.F:110:28: - 104 | + 1,ncycles)) - | 2 + 102 | > mt_int,1,nregion)) + | 2 ...... - 112 | + 2,rb)) + 110 | $ 1, oesp)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +task_qmmm_dynamics.F:44:57: - 1524 | function task_qmmm_energy_pes(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here -Compiling qmmm_property.F... -qmmm_pes.F:24:16: + 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: - 24 | logical status - | ^~~~~~ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] + 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_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -42813,42 +42783,30 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling task_qmmm_fep.F... -Compiling task_qmmm_abc.F... -qmmm_geom.F:709:28: +task_qmmm_energy.F:1671:72: - 709 | > 0, - | 1 -Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) -qmmm_geom.F:82:34: + 1671 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1524:6: - 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: + 1524 | function task_qmmm_energy_pes(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here +task_qmmm_dynamics.F:152:16: - 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: + 152 | logical status + | ^~~~~~ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +Compiling qmmm_pes.F... +qmmm_esp.F:182:36: - 244 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) - | 2 + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 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) + 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_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -42902,6 +42860,14 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmmm_esp.F:605:34: + + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 +...... + 605 | > mt_dbl,n,dbl_mb(i_epot))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43012,11 +42978,71 @@ 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_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_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_property.F... task_qmmm_optimize.F:654:16: 654 | logical status | ^~~~~~ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_pes.F:24:16: + + 24 | logical status + | ^~~~~~ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.F... +task_qmmm_optimize.F:422:72: + + 422 | return + | ^ +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 @@ -43027,6 +43053,16 @@ 1273 | function task_qmmm_energy_pes0(irtdb) | ^ note: '__result_task_qmmm_energy_pes' was declared here +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_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -43059,16 +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_optimize.F:422:72: +qmmm_esp.F:436:19: - 422 | return - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_optimize.F:365:16: + 436 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:388:15: - 365 | logical status - | ^~~~~~ -note: 'status' was declared here + 388 | logical ofile + | ^~~~~ +note: 'ofile' was declared here task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -43098,14 +43134,14 @@ 272 | logical ostatus | ^~~~~~~ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:22:15: +task_qmmm_abc.F:457:15: - 22 | logical ostatus + 457 | logical ostatus | ^~~~~~~ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_abc.F:457:15: +task_qmmm_fep.F:22:15: - 457 | logical ostatus + 22 | logical ostatus | ^~~~~~~ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_fep.F:828:72: @@ -43198,27 +43234,11 @@ Compiling qmd_start.F... Compiling task_qmd.F... Compiling qmd_nucl_dt2.F... -Compiling qmd_geom_store.F... -Compiling qmd_gradient.F... Compiling qmd_nucl_dt.F... +Compiling qmd_gradient.F... Compiling qmd_thermostat.F... +Compiling qmd_geom_store.F... Compiling qmd_kinetic.F... -qmd_driver.F:136:55: - - 133 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 -...... - 136 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmd_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -43227,7 +43247,6 @@ 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_write_trj.F... qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -43236,6 +43255,16 @@ 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling qmd_write_trj.F... +Compiling qmd_write_rst.F... +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)) @@ -43252,7 +43281,14 @@ 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_write_rst.F... +qmd_driver.F:136:55: + + 133 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 +...... + 136 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling qmd_ran1.F... Compiling qmd_gasdev.F... Compiling qmd_randomize.F... @@ -43271,6 +43307,25 @@ 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_init.F:72:49: + + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +qmd_namd_input.F:46:52: + + 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 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)). +Compiling qmd_coords_vels.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -43287,10 +43342,8 @@ 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_namd_input.F... -Compiling qmd_coords_vels.F... -Compiling qmd_set_den.F... Compiling qmd_civecs_read.F... +Compiling qmd_property.F... qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -43299,23 +43352,6 @@ 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmd_namd_init.F:72:49: - - 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmd_namd_input.F:46:52: - - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 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)). -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 +43365,16 @@ 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_calc_fmo.F... Compiling et_fmo_util.F... +Compiling et_calc_fmo.F... Compiling et_input.F... -Compiling et_det.F... Compiling et_movecs_read.F... -Compiling et_2e.F... +Compiling et_det.F... Compiling et_vectors_inp.F... +Compiling et_2e.F... Compiling et_fock.F... +Compiling et_dens_prod.F... +Compiling et_omega2_mult.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -43345,8 +43383,6 @@ 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling et_dens_prod.F... -Compiling et_omega2_mult.F... et_movecs_read.F:106:43: 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -43378,9 +43414,9 @@ Compiling tce_init.F... Compiling tce_energy.F... Making all in include +Compiling tce_energy_fragment.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/include' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce' -Compiling tce_energy_fragment.F... (standard_in) 1: syntax error tce_energy_fragment.F:70:56: @@ -43602,24 +43638,16 @@ 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_ao1e.F... +Compiling tce_mo1e.F... Compiling tce_ao2e.F... -Compiling createfile.F... Compiling tce_filename.F... -Compiling tce_mo1e.F... -Compiling tce_ao1e.F... +Compiling createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... -deletefile.F:131:12: - - 131 | if (j.lt.nfiles) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -deletefile.F:22:17: - - 22 | integer i,j - | ^ -note: 'j' was declared here Compiling dratoga.F... +Compiling gatodra.F... +Compiling gatoeaf.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -43628,57 +43656,57 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling gatodra.F... -Compiling gatoeaf.F... Compiling get_block.F... Compiling put_block.F... Compiling add_block.F... +deletefile.F:131:12: + + 131 | if (j.lt.nfiles) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +deletefile.F:22:17: + + 22 | integer i,j + | ^ +note: 'j' was declared here Compiling 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] +add_block.F:29:17: + + 29 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_mo2e_offset.F... put_block.F:64:72: 64 | filename = filenames(j) | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_e_offset.F... put_block.F:21:17: 21 | integer i,j | ^ note: 'j' was declared here -Compiling tce_mo1e_offset.F... -Compiling tce_mo2e_offset.F... -Compiling tce_e_offset.F... Compiling tce_guess_t1.F... -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... Compiling tce_print_x2.F... -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... -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' tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -43689,6 +43717,14 @@ 68 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here +Compiling ma_print_compact.F... +Compiling ma_scale.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 copyfile.F... +Compiling ddotfile.F... Compiling daxfile.F... Compiling daxpyfile.F... Compiling dscalfile.F... @@ -43699,6 +43735,8 @@ Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... +Compiling tce_eom_init.F... +Compiling tce_eom_tidy.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -43707,8 +43745,6 @@ 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... -Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... @@ -43719,12 +43755,12 @@ Compiling tce_x2_offset.F... Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... @@ -43735,7 +43771,6 @@ Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... -Compiling tce_ao2e_cholesky_2d.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43744,19 +43779,18 @@ 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_size.F... Compiling tce_mo2e_offset_intorb.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... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -43817,7 +43851,8 @@ 59 | integer key_ix,nkey,first_h,second_h | ^~~~~~~~ note: 'second_h' was declared here -Compiling tce_diis.F... +Compiling tce_mo2e_zones_4a_disk_2s_new.F... +Compiling tce_restart.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -43868,7 +43903,66 @@ 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) + | ^ +Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:15: + + 47 | integer inx1,inx2,inx3,inx4 + | ^~~~ +note: 'inx1' was declared here +get_block_ind_sf.F:188:72: + + 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + | ^ +Warning: 'inx2' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:20: + + 47 | integer inx1,inx2,inx3,inx4 + | ^~~~ +note: 'inx2' was declared here +get_block_ind_sf.F:188:72: + + 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + | ^ +Warning: 'inx3' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:25: + + 47 | integer inx1,inx2,inx3,inx4 + | ^~~~ +note: 'inx3' was declared here +get_block_ind_sf.F:188:72: + + 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + | ^ +Warning: 'inx4' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:30: + + 47 | integer inx1,inx2,inx3,inx4 + | ^~~~ +note: 'inx4' was declared here +get_block_ind_sf.F:207:72: + + 207 | key_alpha = first_h + | ^ +Warning: 'first_h' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:45:27: + + 45 | integer key_ix,nkey,first_h,second_h + | ^~~~~~~ +note: 'first_h' was declared here +get_block_ind_sf.F:435:72: + + 435 | key_alpha = second_h + | ^ +Warning: 'second_h' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:45:35: + + 45 | integer key_ix,nkey,first_h,second_h + | ^~~~~~~~ +note: 'second_h' was declared here tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -43919,6 +44013,10 @@ 471 | INTEGER size_last | ^~~~~~~~~ note: 'size_last' was declared here +Compiling tce_restart_triples.F... +Compiling tce_restart_quadruples.F... +Compiling tce_diis.F... +Compiling tce_dens_hh_offset.F... tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -43929,6 +44027,9 @@ 78 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -43939,110 +44040,41 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:15: - - 47 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx1' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx2' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:20: - - 47 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx2' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx3' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:25: - - 47 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx3' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx4' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:30: - - 47 | integer inx1,inx2,inx3,inx4 - | ^~~~ -note: 'inx4' was declared here -get_block_ind_sf.F:207:72: - - 207 | key_alpha = first_h - | ^ -Warning: 'first_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:45:27: - - 45 | integer key_ix,nkey,first_h,second_h - | ^~~~~~~ -note: 'first_h' was declared here -get_block_ind_sf.F:435:72: - - 435 | key_alpha = second_h - | ^ -Warning: 'second_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:45:35: - - 45 | integer key_ix,nkey,first_h,second_h - | ^~~~~~~~ -note: 'second_h' was declared here -Compiling tce_restart_quadruples.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -Compiling tce_diis_tidy.F... +Compiling tce_dens_hp_offset.F... Compiling tce_jacobi_t1.F... +Compiling tce_dens_pp_offset.F... Compiling tce_jacobi_t2.F... Compiling tce_jacobi_t3.F... Compiling tce_jacobi_t4.F... Compiling tce_jacobi_l1.F... -Compiling tce_jacobi_l2.F... -Compiling tce_dens_hh_offset.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... -Compiling tce_dens_hp_offset.F... -Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... -Compiling tce_jacobi_x1.F... -Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_l2.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... -Compiling tce_jacobi_x3.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_x4.F... Compiling get_mo_rdm_ph.F... Compiling get_mo_rdm_pp.F... +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l4.F... Compiling ao_rdm_write.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... Compiling tce_prop_start.F... Compiling tce_property.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... Compiling tce_diagnose_t1.F... +Compiling tce_jacobi_y1.F... Compiling tce_fourindex_driver.F... +Compiling tce_jacobi_y2.F... Compiling tce_fock_create.F... +Compiling tce_jacobi_y3.F... Compiling tce_multipole_create.F... Compiling tce_reference_check.F... +Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_t3a.F... Compiling tce_fourindex_cleanup.F... +Compiling tce_jacobi_x3a.F... Compiling tce_fock_destroy.F... -Compiling tce_multipole_destroy.F... -Compiling tce_create_t1.F... -Compiling tce_create_t2.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44051,6 +44083,10 @@ 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 t2_2_y2.F... +Compiling tce_multipole_destroy.F... +Compiling tce_create_t1.F... +Compiling tce_create_t2.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... Compiling tce_create_x1.F... @@ -44059,8 +44095,6 @@ Compiling tce_create_x4.F... Compiling tce_create_y1.F... Compiling tce_create_y2.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_create_y3.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... @@ -44068,6 +44102,8 @@ 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-openmpi/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis' Compiling tce_clone_y2.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... @@ -44099,14 +44135,17 @@ Compiling tce_ccsdtq_symm_polar.F... Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... -Compiling tce_ao2e_new.F... Compiling tce_ccsd_hyperpolar.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_mo2e_zones_4a_disk_4s_new_patch_m2.F... +Compiling tce_ao2e_disk.F... +Compiling tce_mo2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -44155,18 +44194,8 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_ao2e_disk.F... -Compiling tce_mo2e_disk.F... -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_mo2e_disk_2eorb.F... +Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -44177,7 +44206,17 @@ 387 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here -Compiling tce_mo2e_incore_2eorb.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 +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_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -44188,8 +44227,7 @@ 42 | logical rohf | ^~~~ note: 'rohf' was declared here -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_mo2e_2emet3.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -44200,9 +44238,7 @@ 686 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' +Compiling tce_mo2e_2emet3_n5.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -44213,50 +44249,47 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 261 | if(size_4af.le.size_max2) then - | ^ + 262 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:25: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:25: 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^~~~~~~~~ note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 261 | if(size_4af.le.size_max2) then - | ^ + 262 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:34: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:34: 96 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet3_n5.F... -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: +Compiling tce_mo2e_2emet4.F... +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 262 | if(size_4af.le.size_max2) then - | ^ + 261 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:25: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:25: 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^~~~~~~~~ note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 262 | if(size_4af.le.size_max2) then - | ^ + 261 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:34: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:34: 96 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet4.F... -Compiling tce_mo2e_2emet4_n5.F... -Compiling tce_diis2.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -44267,6 +44300,8 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +Compiling tce_mo2e_2emet4_n5.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -44287,6 +44322,8 @@ 97 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here +Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -44307,22 +44344,13 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling get_hash_block_ma.F... -Compiling tce_jacobi_tr1.F... -Compiling ccsd_energy_loc.F... Compiling cc2_energy.F... -Compiling tce_jacobi_tr2.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... -Compiling tce_jacobi_tr3.F... -Compiling tce_jacobi_tr4.F... -Compiling tce_jacobi_lr1.F... +Compiling tce_diis2.F... +Compiling tce_jacobi_tr1.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_schmidt.F... -Compiling tensor_read_write.F... -Compiling tce_diis_act.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -44333,7 +44361,10 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^~~~~~ note: 'maxwrk' was declared here -Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_schmidt.F... +Compiling tce_jacobi_tr2.F... +Compiling tensor_read_write.F... +Compiling tce_jacobi_tr3.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -44350,6 +44381,11 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_jacobi_tr4.F... +Compiling tce_jacobi_lr1.F... +Compiling tce_diis_act.F... +Compiling tce_jacobi_lr2.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... Compiling tce_jacobi_lr3.F... Compiling tce_jacobi_lr4.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... @@ -44358,10 +44394,12 @@ 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-openmpi/src/tce/diis2' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/diis2' Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... +Compiling ma_transpose.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' tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -44372,8 +44410,6 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, @@ -44389,6 +44425,16 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: + + 738 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:30: + + 91 | integer imaxp12,istart,ibuba,sumx + | ^~~~~ +note: 'ibuba' was declared here tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -44407,22 +44453,11 @@ 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' -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - - 738 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:30: - - 91 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here 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_left.F... Compiling ccsd_1pdm_hh_mo.F... Compiling ccsd_1pdm_pp_mo.F... Compiling ccsd_1pdm_hp_mo.F... @@ -44430,6 +44465,7 @@ Compiling ccsd_2pdm_hhhh_mo.F... Compiling ccsd_2pdm_hhhp_mo.F... Compiling ccsd_2pdm_hhpp_mo.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce' Compiling ccsd_2pdm_hphh_mo.F... tce_gradient.F:325:54: @@ -44485,17 +44521,17 @@ Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_a.F... Compiling wdm_hh_mo_c_c_b.F... -Compiling wdm_hh_mo_c_d.F... Compiling wdm_hh_mo_c_e_a.F... +Compiling wdm_hh_mo_c_d.F... Compiling wdm_hh_mo_c_e_b.F... -Compiling wdm_hh_mo_c_f_a.F... Compiling wdm_hh_mo_c_f_b.F... +Compiling wdm_hh_mo_c_f_a.F... Compiling wdm_hh_mo_d.F... Compiling wdm_hp_mo_a.F... Compiling wdm_hp_mo_b_a_a.F... Compiling wdm_hp_mo_b_a_b.F... -Compiling wdm_hp_mo_b_b_b.F... Compiling wdm_hp_mo_b_b_a.F... +Compiling wdm_hp_mo_b_b_b.F... Compiling wdm_hp_mo_b_c.F... Compiling wdm_hp_mo_b_d_a.F... Compiling wdm_hp_mo_b_d_b.F... @@ -44516,8 +44552,8 @@ Compiling wdm_pp_mo_b_f.F... Compiling tce_grad_tidy.F... Compiling tce_ccsd_1prdm.F... -Compiling tce_dens_hhhh_offset.F... Compiling tce_dens_hhhp_offset.F... +Compiling tce_dens_hhhh_offset.F... Compiling tce_dens_hhpp_offset.F... Compiling tce_dens_hphh_offset.F... Compiling tce_dens_hphp_offset.F... @@ -44554,6 +44590,8 @@ Compiling btrans2.F... 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)) @@ -44562,8 +44600,6 @@ 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_gradients.F... -Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... @@ -44596,13 +44632,13 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/ccsd' Compiling ccsd_e.F... Compiling ccsd_t1.F... -Compiling cc2_t1.F... Compiling ccsd_t2.F... -Compiling ccsd_1prdm.F... +Compiling cc2_t1.F... Compiling cc2_t2.F... +Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... -Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_hp.F... +Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_pp.F... Compiling icsd_t1.F... Compiling icsd_t2.F... @@ -44648,8 +44684,8 @@ Compiling eomccsd_y2.F... Compiling eomccsd_density1.F... Compiling eomccsd_denominator.F... -Compiling cc2_x1.F... Compiling cc2_x2.F... +Compiling cc2_x1.F... Compiling eomccsd_1prdm.F... Compiling eomccsd_1prdm_hh.F... Compiling eomccsd_1prdm_hp.F... @@ -44695,20 +44731,31 @@ Compiling ccsd_t.F... Compiling ccsd_t_doubles.F... Compiling ccsd_t_singles.F... +Compiling lambda_ccsd_t_left.F... Compiling lambda_ccsd_t.F... Compiling ccsd_t_doubles_l.F... -Compiling lambda_ccsd_t_left.F... Compiling ccsd_t_singles_l.F... Compiling ccsd2_t.F... -Compiling ccsd2_q.F... Compiling ccsd2_t_left.F... +Compiling ccsd2_q.F... Compiling ccsd2_q_left.F... Compiling ccsd2_q_right.F... +ccsd2_q.F:55:72: + + 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +ccsd2_q.F:32:15: + + 32 | integer k_right,l_right + | ^~~~~~~ +note: 'k_right' declared here ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] +Compiling ccsdt2_q.F... ccsd2_t.F:35:15: 35 | integer k_right,l_right @@ -44724,18 +44771,6 @@ 36 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here -ccsd2_q.F:55:72: - - 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_q.F:32:15: - - 32 | integer k_right,l_right - | ^~~~~~~ -note: 'k_right' declared here -Compiling ccsdt2_q.F... -Compiling ccsdt2_q_left.F... ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44746,7 +44781,6 @@ 33 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here -Compiling ccsdt2_q_right.F... ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44757,9 +44791,10 @@ 42 | integer k_right,l_right | ^~~~~~~ note: 'k_right' declared here +Compiling ccsdt2_q_left.F... +Compiling ccsdt2_q_right.F... Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... -Compiling cr_ccsd_t_N.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44770,6 +44805,7 @@ 43 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here +Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... @@ -44864,6 +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) @@ -44884,7 +44921,6 @@ 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... @@ -44951,8 +44987,8 @@ Compiling offset_cr_eomccsd_t_n2_4_1_3_1.F... Compiling cr_eomccsd_t_n2_4_1_4.F... Compiling cr_eomccsd_t_n2_4_2.F... -Compiling cr_eomccsd_t_n2_4_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_2_1.F... +Compiling cr_eomccsd_t_n2_4_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2.F... Compiling cr_eomccsd_t_n2_4_2_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_2_2_1.F... @@ -44983,8 +45019,8 @@ Compiling offset_cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_5_6.F... -Compiling cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6.F... +Compiling cr_eomccsd_t_n2_6_1.F... Compiling offset_cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6_2.F... Compiling cr_eomccsd_t_n2_6_3.F... @@ -44992,8 +45028,8 @@ Compiling offset_cr_eomccsd_t_n2_6_3_1.F... Compiling cr_eomccsd_t_n2_6_3_2.F... Compiling cr_eomccsd_t_n2_6_4.F... -Compiling creomccsd_t_n2_mem.F... Compiling q3rexpt2_6dts.F... +Compiling creomccsd_t_n2_mem.F... Compiling creomccsd_t_n2_mem_6dts.F... Compiling cr_eomccsd_t_6dts.F... Compiling cr_ccsd_t_N_6dts.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' @@ -45457,8 +45493,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/eomccsd_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/eomccsd_act' Compiling eomccsd_x1a.F... -Compiling q2na_hc1.F... Compiling eomccsd_x2a.F... +Compiling q2na_hc1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/eomccsd_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/eomccsd_act' Got lock on /build/reproducible-path/nwchem-7.3.1/build-openmpi/lib/LINUX64/libtce.lock @@ -45475,45 +45511,45 @@ Compiling q3rexpt2_act.F... Compiling cr_ccsd_t_N_act.F... Compiling creomccsd_t_n2_act_mem.F... -Compiling cr_eomt_simac.F... Compiling cr_eomccsd_tasim.F... +Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... -cr_eomccsd_t_act.F:253:72: +cr_eomccsd_tasim.F:261:72: - 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:84:15: +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 | ^~~~~~ note: 'k_left' declared here -cr_eomccsd_tasim.F:261:72: +cr_eomccsd_t_act.F:253:72: - 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:84:15: +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 | ^~~~~~ @@ -45590,8 +45626,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/eaccsd' Compiling eaccsd_x1.F... Compiling eaccsd_x2.F... -Compiling tce_print_eax2.F... Compiling tce_print_eax1.F... +Compiling tce_print_eax2.F... Compiling tce_eax1_offset.F... Compiling tce_eax2_offset.F... Compiling tce_eom_eaxguess.F... @@ -45614,8 +45650,8 @@ Compiling tce_print_ipx2.F... Compiling tce_ipx1_offset.F... Compiling tce_ipx2_offset.F... -Compiling tce_jacobi_ipx1.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' @@ -45630,16 +45666,16 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/ccsdt' Compiling ccsdt_e.F... Compiling ccsdt_t1.F... -Compiling ccsdt_t3.F... Compiling ccsdt_t2.F... +Compiling ccsdt_t3.F... Compiling ccsdt_t1a.F... Compiling ccsdt_t2a.F... Compiling ccsdt_t3a.F... Compiling ccsdt_t3_1.F... Compiling ccsdt_t3_1_1.F... Compiling OFFSET_ccsdt_t3_1_1.F... -Compiling ccsdt_t3_1_2.F... Compiling ccsdt_t3_1_2_1.F... +Compiling ccsdt_t3_1_2.F... Compiling OFFSET_ccsdt_t3_1_2_1.F... Compiling ccsdt_t3_1_2_2.F... Compiling ccsdt_t3_1_2_2_1.F... @@ -45651,13 +45687,13 @@ Compiling OFFSET_ccsdt_t3_1_3_1.F... Compiling ccsdt_t3_1_3_2.F... Compiling ccsdt_t3_1_4.F... -Compiling ccsdt_t3_1_4_1.F... Compiling OFFSET_ccsdt_t3_1_4_1.F... +Compiling ccsdt_t3_1_4_1.F... Compiling ccsdt_t3_1_4_2.F... Compiling ccsdt_t3_1_5.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... @@ -45682,8 +45718,8 @@ Compiling ccsdt_t3_4.F... Compiling ccsdt_t3_4_1.F... Compiling OFFSET_ccsdt_t3_4_1.F... -Compiling ccsdt_t3_4_3.F... Compiling ccsdt_t3_4_2.F... +Compiling ccsdt_t3_4_3.F... Compiling ccsdt_t3_5.F... Compiling ccsdt_t3_5_1.F... Compiling OFFSET_ccsdt_t3_5_1.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_1.F... Compiling ccsdt_t3a_1_2_2.F... +Compiling ccsdt_t3a_1_2_2_1.F... Compiling OFFSET_ccsdt_t3a_1_2_2_1.F... Compiling ccsdt_t3a_1_2_2_2.F... Compiling ccsdt_t3a_1_2_3.F... @@ -45837,15 +45873,15 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/ccsdt_lambda' Compiling ccsdt_lambda3.F... Compiling ccsdt_density1.F... -Compiling ccsdt_lambda1_1.F... Compiling ccsdt_lambda1.F... +Compiling ccsdt_lambda1_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... -Compiling OFFSET_ccsdt_lambda1_2_2_1.F... Compiling ccsdt_lambda1_2_2_2.F... +Compiling OFFSET_ccsdt_lambda1_2_2_1.F... Compiling ccsdt_lambda1_2_3.F... Compiling ccsdt_lambda1_2_4.F... Compiling ccsdt_lambda1_3.F... @@ -45898,8 +45934,8 @@ Compiling ccsdt_lambda1_6_3_1.F... Compiling OFFSET_ccsdt_lambda1_6_3_1.F... Compiling ccsdt_lambda1_6_3_2.F... -Compiling ccsdt_lambda1_6_4.F... Compiling ccsdt_lambda1_6_4_1.F... +Compiling ccsdt_lambda1_6_4.F... Compiling OFFSET_ccsdt_lambda1_6_4_1.F... Compiling ccsdt_lambda1_6_4_2.F... Compiling ccsdt_lambda1_6_5.F... @@ -45950,8 +45986,8 @@ 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.F... Compiling ccsdt_lambda1_8_6_1.F... +Compiling ccsdt_lambda1_8_6.F... Compiling OFFSET_ccsdt_lambda1_8_6_1.F... Compiling ccsdt_lambda1_8_6_2.F... Compiling ccsdt_lambda1_8_6_2_1.F... @@ -46010,8 +46046,8 @@ Compiling ccsdt_lambda1_10.F... Compiling ccsdt_lambda1_10_1.F... Compiling OFFSET_ccsdt_lambda1_10_1.F... -Compiling ccsdt_lambda1_10_3.F... Compiling ccsdt_lambda1_10_2.F... +Compiling ccsdt_lambda1_10_3.F... Compiling ccsdt_lambda1_11.F... Compiling ccsdt_lambda1_11_1.F... Compiling OFFSET_ccsdt_lambda1_11_1.F... @@ -46035,22 +46071,22 @@ Compiling OFFSET_ccsdt_lambda1_14_3_1.F... Compiling ccsdt_lambda1_14_3_2.F... Compiling ccsdt_lambda1_14_3_3.F... -Compiling ccsdt_lambda1_14_3_3_1.F... Compiling OFFSET_ccsdt_lambda1_14_3_3_1.F... +Compiling ccsdt_lambda1_14_3_3_1.F... Compiling ccsdt_lambda1_14_3_3_2.F... Compiling ccsdt_lambda1_14_4.F... Compiling ccsdt_lambda1_14_4_1.F... Compiling OFFSET_ccsdt_lambda1_14_4_1.F... Compiling ccsdt_lambda1_14_5.F... -Compiling OFFSET_ccsdt_lambda1_14_5_1.F... Compiling ccsdt_lambda1_14_5_1.F... +Compiling OFFSET_ccsdt_lambda1_14_5_1.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... -Compiling OFFSET_ccsdt_lambda1_14_7_1.F... Compiling ccsdt_lambda1_14_7_1.F... +Compiling OFFSET_ccsdt_lambda1_14_7_1.F... Compiling ccsdt_lambda1_14_8.F... Compiling ccsdt_lambda1_14_8_1.F... Compiling OFFSET_ccsdt_lambda1_14_8_1.F... @@ -46209,12 +46245,12 @@ 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_1.F... Compiling ccsdt_lambda2_11_3.F... +Compiling ccsdt_lambda2_11_3_1.F... Compiling OFFSET_ccsdt_lambda2_11_3_1.F... Compiling ccsdt_lambda2_11_3_2.F... Compiling ccsdt_lambda2_11_4.F... @@ -46273,8 +46309,8 @@ Compiling ccsdt_lambda2_19_2.F... Compiling ccsdt_lambda2_19_3.F... Compiling ccsdt_lambda2_19_3_1.F... -Compiling OFFSET_ccsdt_lambda2_19_3_1.F... Compiling ccsdt_lambda2_19_4.F... +Compiling OFFSET_ccsdt_lambda2_19_3_1.F... Compiling ccsdt_lambda2_19_4_1.F... Compiling OFFSET_ccsdt_lambda2_19_4_1.F... Compiling ccsdt_lambda2_20.F... @@ -46286,8 +46322,8 @@ Compiling ccsdt_lambda2_22.F... Compiling ccsdt_lambda2_22_1.F... Compiling OFFSET_ccsdt_lambda2_22_1.F... -Compiling ccsdt_lambda2_23_1.F... Compiling ccsdt_lambda2_23.F... +Compiling ccsdt_lambda2_23_1.F... Compiling OFFSET_ccsdt_lambda2_23_1.F... Compiling ccsdt_lambda2_23_2.F... Compiling ccsdt_lambda2_23_2_1.F... @@ -46330,8 +46366,8 @@ Compiling eomccsdt_x1.F... Compiling eomccsdt_x2.F... Compiling eomccsdt_y3.F... -Compiling eomccsdt_denominator.F... Compiling eomccsdt_density1.F... +Compiling eomccsdt_denominator.F... Compiling eomccsdt_x1a.F... Compiling eomccsdt_x2a.F... Compiling eomccsdt_density1_1_1.F... @@ -46350,8 +46386,8 @@ Compiling eomccsdt_density1_3_4_3.F... Compiling eomccsdt_density1_3_4.F... Compiling eomccsdt_density1_3_5_1.F... -Compiling eomccsdt_density1_3_5.F... Compiling eomccsdt_density1_3_5_2.F... +Compiling eomccsdt_density1_3_5.F... Compiling eomccsdt_density1_3_6_1.F... Compiling eomccsdt_density1_3_6.F... Compiling eomccsdt_density1_3.F... @@ -46412,8 +46448,8 @@ Compiling eomccsdt_density1_5_9.F... Compiling eomccsdt_density1_5.F... Compiling eomccsdt_density1_6_1.F... -Compiling eomccsdt_density1_6_3_1.F... Compiling eomccsdt_density1_6_2.F... +Compiling eomccsdt_density1_6_3_1.F... Compiling eomccsdt_density1_6_3_2.F... Compiling eomccsdt_density1_6_3.F... Compiling eomccsdt_density1_6_4_1.F... @@ -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... @@ -46515,8 +46551,8 @@ Compiling alpha_2_2_4.F... Compiling alpha_2_2.F... Compiling alpha_2_3_1_1.F... -Compiling alpha_2_3_1_3_1.F... Compiling alpha_2_3_1_2.F... +Compiling alpha_2_3_1_3_1.F... Compiling alpha_2_3_1_3.F... Compiling alpha_2_3_1_4_1.F... Compiling alpha_2_3_1_4.F... @@ -46533,8 +46569,8 @@ Compiling alpha_2_3_4_1.F... Compiling alpha_2_3_4.F... Compiling alpha_2_3_5_1.F... -Compiling alpha_2_3_5.F... Compiling alpha_2_3_6_1.F... +Compiling alpha_2_3_5.F... Compiling alpha_2_3_6.F... Compiling alpha_2_3_7_1.F... Compiling alpha_2_3_7.F... @@ -46565,8 +46601,8 @@ Compiling alpha_2_5_10_7.F... Compiling alpha_2_5_10_8_1_1.F... Compiling alpha_2_5_10_8_1.F... -Compiling alpha_2_5_10_8.F... Compiling alpha_2_5_10.F... +Compiling alpha_2_5_10_8.F... Compiling alpha_2_5_11_1_1.F... Compiling alpha_2_5_11_1.F... Compiling alpha_2_5_1_1.F... @@ -46615,8 +46651,8 @@ Compiling alpha_2_7_1_1.F... Compiling alpha_2_7_1_2_1.F... Compiling alpha_2_7_1_2.F... -Compiling alpha_2_7_1.F... Compiling alpha_2_7_2_1.F... +Compiling alpha_2_7_1.F... Compiling alpha_2_7_2.F... Compiling alpha_2_7_3_1.F... Compiling alpha_2_7_3.F... @@ -46641,8 +46677,8 @@ 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_2_1.F... Compiling alpha_2_8_4_1.F... +Compiling alpha_2_8_4_2_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... @@ -46682,8 +46718,8 @@ Compiling dip_r_2.F... Compiling dip_r.F... Compiling offset_alpha_1_1_1.F... -Compiling offset_alpha_1_1_4_1.F... Compiling offset_alpha_1_1_3_1.F... +Compiling offset_alpha_1_1_4_1.F... Compiling offset_alpha_1_1_5_1.F... Compiling offset_alpha_1_1_6_1.F... Compiling offset_alpha_1_2_1.F... @@ -46724,13 +46760,13 @@ Compiling offset_alpha_2_5_10_8_1_1.F... Compiling offset_alpha_2_5_10_8_1.F... Compiling offset_alpha_2_5_11_1_1.F... -Compiling offset_alpha_2_5_11_1.F... Compiling offset_alpha_2_5_1_1.F... +Compiling offset_alpha_2_5_11_1.F... Compiling offset_alpha_2_5_12_1_1.F... Compiling offset_alpha_2_5_12_1.F... Compiling offset_alpha_2_5_13_1_1.F... -Compiling offset_alpha_2_5_13_1.F... Compiling offset_alpha_2_5_1_3_1.F... +Compiling offset_alpha_2_5_13_1.F... Compiling offset_alpha_2_5_13_2_1.F... Compiling offset_alpha_2_5_14_1_1.F... Compiling offset_alpha_2_5_14_1.F... @@ -46739,8 +46775,8 @@ 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_4_2_1.F... Compiling offset_alpha_2_5_6_1.F... Compiling offset_alpha_2_5_7_1.F... Compiling offset_alpha_2_5_8_1.F... @@ -46753,8 +46789,8 @@ Compiling offset_alpha_2_7_2_1.F... Compiling offset_alpha_2_7_3_1.F... Compiling offset_alpha_2_7_4_1.F... -Compiling offset_alpha_2_7_4_2_1.F... Compiling offset_alpha_2_7_5_1.F... +Compiling offset_alpha_2_7_4_2_1.F... Compiling offset_alpha_2_7_6_1.F... Compiling offset_alpha_2_7_7_1_1.F... Compiling offset_alpha_2_7_7_1.F... @@ -46781,8 +46817,8 @@ Compiling offset_alpha_2_8_6_4_1.F... Compiling offset_alpha_2_8_7_1_1.F... Compiling offset_alpha_2_8_7_1.F... -Compiling offset_alpha_2_8_8_1_1.F... Compiling offset_alpha_2_8_8_1.F... +Compiling offset_alpha_2_8_8_1_1.F... Compiling offset_dip_r_1_1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/ccsd_alpha' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/ccsd_alpha' @@ -46812,8 +46848,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/ccsd_yr' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/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... @@ -46866,11 +46902,11 @@ 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_energy.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_sortint.F... Compiling tce_mrcc_calcexcit.F... +Compiling tce_mrcc_sortint.F... Compiling tce_mrcc_tile.F... Compiling tce_mrcc_macpy.F... Compiling tce_mrcc_fillindexarray.F... @@ -46888,18 +46924,7 @@ 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 - | ^ -Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] -tce_subnxtask.F:1:32: - - 1 | integer function nxtasksub(nproc,ichunk,p_handle) - | ^ -note: '__result_nxtasksub' was declared here Compiling tce_mrcc_sublock.c... -Compiling eaf_mrcc.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -46921,6 +46946,17 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling eaf_mrcc.F... +tce_subnxtask.F:85:72: + + 85 | end + | ^ +Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] +tce_subnxtask.F:1:32: + + 1 | integer function nxtasksub(nproc,ichunk,p_handle) + | ^ +note: '__result_nxtasksub' was declared here Compiling tce_t3ac_offset.F... Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... @@ -46932,7 +46968,6 @@ Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... Compiling tce_mrcc_daxfile.F... -Compiling tce_mrcc_diis_tidy.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -46949,18 +46984,19 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a | ^ Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_jacobi_sub_t2.F... tce_mrcc_tile.F:45:15: 45 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here -Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... @@ -46971,6 +47007,10 @@ Compiling tce_mrcc_diis_new.F... Compiling tce_mrcc_create_cas1.F... Compiling atpart_nalength_mrcc.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 new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_create_cas1.F:109:14: @@ -47002,15 +47042,11 @@ 24 | integer id,ia,ib | ^~ note: 'id' was declared here -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' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/tce/mrcc/ccsd' Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... -Compiling mr_ccsd_dcl.F... Compiling mr_ccsd_t2.F... +Compiling mr_ccsd_dcl.F... Compiling T2_C2_1.F... Compiling T2_C2.F... Compiling T2_pg_C2_1.F... @@ -47160,15 +47196,15 @@ 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_coords.F... Compiling mm_data.F... +Compiling mm_coords.F... Compiling mm_vdw.F... Compiling mm_bond.F... Compiling mm_bond_coords.F... Compiling mm_link.F... Compiling mm_geom.F... -Compiling mm_bq.F... Compiling mm_vdw_coords.F... +Compiling mm_bq.F... Compiling mm_neb.F... Compiling mm_cons.F... mm_cons.F:68:29: @@ -47179,6 +47215,14 @@ 68 | + ns,dbl_mb(i_as))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mm_link.F:550:49: + + 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) + | 2 +...... + 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mm_neb.F:46:52: 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) @@ -47192,14 +47236,6 @@ 143 | & call errquit("error getting crdparm "//pname,0 -1) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -mm_link.F:550:49: - - 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) - | 2 -...... - 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mm_bond.F:1508:72: 1508 | xij = br(1,i1)-br(1,i2) @@ -47270,47 +47306,11 @@ 1140 | integer i1, i2, i3 | ^~ note: 'i3' was declared here -mm_link.F:365:72: - - 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:15: - - 297 | integer i_i, i_j - | ^~~ -note: 'i_i' was declared here -mm_link.F:368:72: - - 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_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_bond.F:1651:72: 1651 | xij = br(1,i1)-br(1,i2) | ^ Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] -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:1597:15: 1597 | integer i1, i2, i3, i4 @@ -47346,6 +47346,26 @@ 1597 | integer i1, i2, i3, i4 | ^~ note: 'i4' was declared here +mm_link.F:365:72: + + 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + | ^ +Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:297:15: + + 297 | integer i_i, i_j + | ^~~ +note: 'i_i' was declared here +mm_link.F:368:72: + + 368 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale + | ^ +Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:297:20: + + 297 | integer i_i, i_j + | ^~~ +note: 'i_j' was declared here mm_link.F:487:72: 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale @@ -47416,6 +47436,22 @@ 812 | double precision rq,rl,rh | ^~ note: 'rq' 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) 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 @@ -47680,11 +47716,11 @@ Compiling dimqm_main.F... Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... -Compiling qmr_real.F... Compiling dimqm_iterative.F... +Compiling qmr_real.F... Compiling qmr_complex.F... -Compiling matvecReal.F... Compiling matvecComplex.F... +Compiling matvecReal.F... Compiling dimqm_EqmE.F... dimqm_input.F:159:55: @@ -47702,46 +47738,14 @@ 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)). -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)). -Compiling t2.F... -dimqm_prep.F:238:33: - - 235 | $ mt_int, 1, iexp)) - | 2 -...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dimqm_prep.F:68:63: - - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_prep.F:174:52: +qmr_complex.F:215:41: - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 ...... - 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) - | 1 + 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling pphilo.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -47776,23 +47780,52 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -qmr_complex.F:215:41: +matvecReal.F:59:62: - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 + 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +dimqm_prep.F:238:33: + + 235 | $ mt_int, 1, iexp)) + | 2 ...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 + 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dimqm_prep.F:68:63: + + 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) + | 1 +...... + 235 | $ mt_int, 1, iexp)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_prep.F:174:52: + + 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) + | 2 +...... + 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +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_energy.F... Compiling dimqm_Dens2Dipoles.F... -Compiling dimqm_indDipoles.F... -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -47801,9 +47834,13 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). +Compiling dimqm_indDipoles.F... +Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... +Compiling seeded_qmr_real_augment.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -47812,7 +47849,7 @@ 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(*)). -Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -47853,6 +47890,7 @@ 582 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling qmr_seed_complex.F... dimqm_addop.F:598:33: 576 | $ g_dcv, 1, nbf, 1, nbf, @@ -47869,44 +47907,7 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dimqm_tidy.F... -Compiling qmr_seed_complex.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)). -qmr_seed_real.F:188:37: - - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 -...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... -Compiling CubicSpline.F... -seeded_qmr_real_augment.F:130:62: - - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 -...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -seeded_qmr_real_augment.F:342:49: - - 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) - | 2 -...... - 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling dim_fock_xc.F... dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -47915,7 +47916,7 @@ 199 | call ga_zero(g_dim_r) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dim_getv.F... +Compiling dimqm_broadcast.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -47932,15 +47933,40 @@ 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_tabcd.F... -dimqm_broadcast.F:33:32: +qmr_seed_real.F:188:37: - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 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)). + 188 | $ mt_dbl, 1,sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +seeded_qmr_real.F:121:38: + + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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 CubicSpline.F... +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)) @@ -47964,14 +47990,14 @@ 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... dim_getv.F:107:72: 107 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -Compiling dim_grid_quadv0a.F... dim_getv.F:78:24: 78 | double precision time1_xc,time2_xc @@ -47987,6 +48013,16 @@ 78 | double precision time1_xc,time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here +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_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... @@ -48139,11 +48175,19 @@ Compiling gw_init.F... Compiling gw_finalize.F... Compiling gw_memory.F... -Compiling gw_donewton.F... Compiling gw_vxc.F... -Compiling gw_cdgw_newton.F... +Compiling gw_donewton.F... Compiling gw_cdgw.F... +Compiling gw_cdgw_newton.F... Compiling gw_cdgw_buildin.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.)) @@ -48184,14 +48228,21 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_defaults.F:29:46: +gw_cdgw_newton.F:87:28: - 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. - | 2 + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 + 87 | call ga_brdcst(1038,clusters, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_cdgw_newton.F:175:32: + + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 ...... - 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)). + 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)) @@ -48209,31 +48260,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling gw_cdgw_graph.F... -gw_cdgw_newton.F:87:28: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 87 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_cdgw_newton.F:175:32: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 175 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling gw_analytic.F... Compiling gw_analytic_newton.F... -gw_cdgw_graph.F:200:32: - - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 -...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_newton.F:212:72: 212 | Sigma(llmo+iqp-1,isp) = SigmaC + Sigma_X @@ -48246,6 +48274,14 @@ note: 'sigmac' was declared here Compiling gw_analytic_graph.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/gwmol' +gw_cdgw_graph.F:200:32: + + 182 | call ga_brdcst(1038,lvars,2*logs,0) + | 2 +...... + 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_analytic_newton.F:101:28: 100 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48289,17 +48325,17 @@ 35 | double precision timer, timer2, rms3(3), const, nspace | ^~~~~~ note: 'nspace' was declared here -Compiling gw_ri_init.F... Compiling gw_invdiag.F... Compiling gw_tools.F... Compiling gw_analytic_wmn.F... +Compiling gw_ri_init.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_minres.F... -Compiling gw_analytic_sigmac_graph.F... Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... @@ -48387,24 +48423,18 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/gwmol' Making libraries in bsemol make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-openmpi/src/bsemol' -Compiling bse_input.F... Compiling bsemol.F... -Compiling bse_davidson.F... +Compiling bse_input.F... Compiling bse_init.F... -Compiling bse_defaults.F... Compiling bse_analytic.F... -Compiling bse_finalize.F... Compiling bse_lanczos.F... +Compiling bse_davidson.F... +Compiling bse_finalize.F... +Compiling bse_defaults.F... Compiling bse_ri_init.F... -bse_defaults.F:21:47: - - 12 | ok = rtdb_put(rtdb,'bse:analytic',mt_log,1,.true.) .and. - | 2 -...... - 21 | & rtdb_put(rtdb,'bse:elower',mt_dbl,1,0d0) .and. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling bse_wmn.F... +Compiling bse_analytic_tda.F... +Compiling bse_analytic_cis.F... bse_input.F:119:50: 62 | if (.not.rtdb_put(rtdb, 'bse:analytic', mt_log, 1, .true.)) @@ -48413,8 +48443,19 @@ 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_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. + | 2 +...... + 21 | & rtdb_put(rtdb,'bse:elower',mt_dbl,1,0d0) .and. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling bse_puteris.F... +Compiling bse_get_eia.F... +Compiling bse_davidson_diagonal.F... +Compiling bse_davidson_kvec.F... bse_davidson.F:128:31: 94 | call ga_set_data(g_x,2,(/npoles,ntrials/),mt_dbl) @@ -48447,21 +48488,6 @@ 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_oscstr.F... -Compiling bse_puteris.F... -Compiling bse_get_eia.F... -Compiling bse_davidson_diagonal.F... -Compiling bse_davidson_kvec.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_guess.F... bse_init.F:107:57: @@ -48471,7 +48497,6 @@ 107 | if(.not.rtdb_get(pars%rtdb,'bse:elower',mt_dbl,1,pars%elower)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling bse_davidson_kortho.F... bse_init.F:293:34: 153 | call int_init(pars%rtdb, 1, cd_bas_han) @@ -48480,6 +48505,17 @@ 293 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +bse_ri_init.F:178:72: + + 178 | offk = k_buf + offset*nij + | ^ +Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] +bse_ri_init.F:29:34: + + 29 | integer g_3ceris,shlo,shhi,offset,ld,g_tmp + | ^~~~~~ +note: 'offset' was declared here +Compiling bse_davidson_kortho.F... Compiling bse_davidson_restart.F... Compiling bse_davidson_newvecs.F... Compiling bse_davidson_residual.F... @@ -48514,25 +48550,25 @@ ../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 ycopy.F... Compiling yscal.F... +Compiling ycopy.F... Compiling ydot.F... -Compiling iyamax.F... -Compiling ygemv.F... Compiling ygemm.F... -Compiling ygesvd.F... +Compiling ygemv.F... +Compiling iyamax.F... Compiling ygesv.F... +Compiling ygesvd.F... Compiling yaxpy.F... Compiling yspsvx.F... Compiling yposv.F... Compiling ysyev.F... Compiling ysyevd.F... -Compiling ysyevx.F... Compiling yger.F... +Compiling ysyevx.F... Compiling yrot.F... -Compiling yswap.F... Compiling ylaset.F... Compiling ygebak.F... +Compiling yswap.F... Compiling ygebal.F... Compiling ynrm2.F... Compiling ylacpy.F... @@ -48541,8 +48577,8 @@ Compiling ytrevc.F... Compiling yhseqr.F... Compiling yorghr.F... -Compiling ysterf.F... Compiling ygehrd.F... +Compiling ysterf.F... Compiling ylarnv.F... Compiling ylagtf.F... Compiling ylagts.F... @@ -48570,20 +48606,20 @@ Compiling jdotc.F... Compiling ijamax.F... Compiling jgesvd.F... -Compiling jgetrs.F... Compiling jgeev.F... +Compiling jgetrs.F... Compiling jgetrf.F... Compiling jlacpy.F... Compiling ysfrk.F... -Compiling ysysv.F... Compiling ysytrf.F... +Compiling ysysv.F... Compiling ysytrs.F... Compiling ysymm.F... Compiling ysymv.F... Compiling ysyr2k.F... Compiling ytrmm.F... -Compiling jlacp2.F... Compiling ytrtri.F... +Compiling jlacp2.F... Compiling ysyrk.F... Compiling jsyrk.F... Compiling jsysv.F... @@ -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.3846488 +Could not open file: tce_mrcc_sublock.F.347212 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 @@ -52269,17 +52305,17 @@ 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 "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 echo "# Request modules from user: pnnl" >> 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 "# Request modules from user: pnnl" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h +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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG @@ -52298,24 +52334,24 @@ `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 "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h -echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h -echo corresponding to these libraries: >> NWCHEM_CONFIG -echo -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 NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h +echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h +echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG @@ -53873,17 +53909,17 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/basis' Making libraries in geom make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/geom' -Compiling geom_3d.F... Compiling geom.F... Compiling geom_input.F... Compiling geom_input2.F... +Compiling geom_3d.F... Compiling geom_2d.F... Compiling geom_1d.F... Compiling geom_numcore.F... Compiling geom_checksum.F... Compiling geom_print_ecce.F... -Compiling geom_freeze.F... Compiling geom_fragment.F... +Compiling geom_freeze.F... Compiling geom_getsym.F... geom_numcore.F:107:51: @@ -53961,6 +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)) @@ -53985,22 +54037,6 @@ 3378 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -geom_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)). Compiling geom_hnd.F... geom_hnd.F:4619:12: @@ -54173,9 +54209,9 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/input' Compiling input_parse.F... Compiling input_mem.F... -Compiling input_set.F... -Compiling input_title.F... Compiling memory_input.F... +Compiling input_title.F... +Compiling input_set.F... Compiling get_inp_file.F... Compiling memory_def.F... Compiling speech_input.F... @@ -54236,8 +54272,8 @@ Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/rtdb' 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... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/rtdb/hdbm' Compiling rtdb.c... Compiling rtdb_seq.c... Compiling context.c... @@ -54305,8 +54341,8 @@ rtdb.c:547:7: note: 'status' declared here 547 | int status; | ^~~~~~ -Compiling hdbm.c... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/rtdb' +Compiling hdbm.c... make[5]: Leaving 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' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwcutil.lock @@ -54336,22 +54372,6 @@ Compiling task.F... Compiling task_input.F... Compiling task_shell_input.F... -task_freq.F:131:58: - - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_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_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54360,6 +54380,14 @@ 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_thermo.F:80:61: + + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -54376,22 +54404,21 @@ 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_thermo.F:80:61: +task_et.F:46:57: - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 ...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_num_grad.F... -task_gradient.F:560:50: + 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: - 320 | $ numerical)) numerical = .false. - | 2 + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_hessian.F:302:72: @@ -54403,6 +54430,14 @@ 166 | logical status, ignore, numerical, analytic | ^~~~~~ note: 'status' was declared here +task_gradient.F:560:50: + + 320 | $ numerical)) numerical = .false. + | 2 +...... + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_gradient.F:66:57: 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54411,6 +54446,16 @@ 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_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54451,35 +54496,10 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task.F:193:50: - - 193 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 -...... - 603 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling task_vscf.F... Compiling task_property.F... Compiling task_dntmc.F... Compiling task_bsse.F... Compiling task_jefftce.F... -task_num_grad.F:285:52: - - 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) - | 2 -...... - 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_num_grad.F:506:58: - - 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) - | 2 -...... - 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_optimize.F:145:55: 87 | if (.not. rtdb_get(rtdb, 'opt:driver', mt_log, 1, ousedriver)) @@ -54496,6 +54516,7 @@ 169 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling task_ncc.F... task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -54520,10 +54541,35 @@ 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_ncc.F... Compiling task_rfcf.F... 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)) + | 2 +...... + 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_num_grad.F:506:58: + + 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) + | 2 +...... + 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling task_nadtrc.F... +task_rfcf.F:117:61: + + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -54540,16 +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_aoints.F... -task_rfcf.F:117:61: - - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_nadtrc.F... task_bsemol.F:80:53: 72 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -54582,16 +54618,6 @@ 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 +54658,16 @@ 564 | if (.not. rtdb_put( rtdb, ctmp, mt_int ,nmon, mmon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_aoints.F:426:72: + + 426 | end + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_aoints.F:189:15: + + 189 | logical status + | ^~~~~~ +note: 'status' was declared here task_bsse.F:1597:72: 1597 | & j_mon_name(1:lenname) @@ -54660,9 +54696,11 @@ 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_map.F... +Compiling sym_get_cart.F... +Compiling sym_grp_name.F... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -54673,44 +54711,39 @@ 32 | integer iop,lgth,unitf,print_level,i,j | ^~~~ note: 'lgth' was declared here -Compiling sym_get_cart.F... -Compiling sym_grp_name.F... +Compiling sym_ap_cart.F... +Compiling sym_cent_map.F... +Compiling sym_num_ops.F... sym_vec_sym.F:99:25: 99 | integer isphcart, i_nbf_per_sh | ^~~~~~~~~~~~ Warning: 'i_nbf_per_sh' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_ap_cart.F... +Compiling sym_ops_get.F... gensym.f:314:10: 314 | isym=nops*3 | ^~~~ Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_num_ops.F... -Compiling sym_cent_map.F... Compiling sym_op_get.F... Compiling sym_pr_all.F... -Compiling sym_ops_get.F... -Compiling cross_prod.F... Compiling sym_geom_prj.F... -Compiling sym_op_cname.F... +Compiling cross_prod.F... Compiling sym_pr_ops.F... +Compiling sym_op_cname.F... Compiling deter3.F... -Compiling sym_bs_irrep.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_pr_ctab.F... Compiling sym_inv_op.F... -Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... +Compiling sym_mo_adapt.F... Compiling wrcell.F... -Compiling dctr.f... Compiling sym_irrepname.F... -Compiling sym_abelian.F... -Compiling sym_mol.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/symmetry' +Compiling dctr.f... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -54721,6 +54754,9 @@ 25 | integer class, op, ir, itrace, i | ^~~~~~ note: 'itrace' was declared here +Compiling sym_abelian.F... +Compiling sym_mol.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/symmetry' sym_mo_adapt.F:324:30: 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -54748,30 +54784,20 @@ Compiling ffflush.F... Compiling print_center.F... Compiling util_flush.F... -Compiling util_sgroup.F... Compiling util_host.c... +Compiling util_sgroup.F... Compiling util_date.c... -Compiling util_transpose.F... Compiling input_echo.F... -Compiling ga_iter_diag.F... +Compiling util_transpose.F... Compiling ga_maxelt.F... +Compiling ga_iter_diag.F... Compiling nga_idamax.F... Compiling ga_pcg_min.F... Compiling line_search.F... -Compiling ga_ran_fill.F... Compiling ga_orth_vec.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling ga_ran_fill.F... Compiling ga_mix.F... Compiling ga_list.F... -Compiling ga_it_proj.F... -Compiling ga_screen.F... ga_iter_diag.F:377:72: 377 | end @@ -54782,7 +54808,22 @@ 83 | logical converged | ^~~~~~~~~ note: 'converged' was declared here +Compiling ga_it_proj.F... +Compiling ga_screen.F... +ga_ran_fill.F:40:53: + + 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) + | 2 +...... + 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling ga_get_diag.F... +Compiling fortchar.c... +Compiling seq_output.F... +Compiling util_ch_brd.F... +Compiling two_ind_trn.F... +Compiling ga_mat2col.F... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -54791,14 +54832,15 @@ 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling fortchar.c... -Compiling ga_mat2col.F... -Compiling seq_output.F... -Compiling util_ch_brd.F... -Compiling two_ind_trn.F... Compiling util_pname.F... +fortchar.c: In function 'fcrcv_': +fortchar.c:80:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] + 80 | } while ( clength == lenbuf && cstring[clength] != '\0'); + | ~~~~~~~^~~~~~~~~ +fortchar.c:68:10: note: while referencing 'cstring' + 68 | char cstring[FC_MAXLEN]; + | ^~~~~~~ Compiling sread.F... -Compiling swrite.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -54807,6 +54849,8 @@ 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling swrite.F... +Compiling banner.f... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -54815,14 +54859,6 @@ 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)). -fortchar.c: In function 'fcrcv_': -fortchar.c:80:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] - 80 | } while ( clength == lenbuf && cstring[clength] != '\0'); - | ~~~~~~~^~~~~~~~~ -fortchar.c:68:10: note: while referencing 'cstring' - 68 | char cstring[FC_MAXLEN]; - | ^~~~~~~ -Compiling banner.f... Compiling util_print.F... Compiling util_module_avail.F... cp util_v_stub.F util_version.F @@ -54833,13 +54869,15 @@ Compiling utilc_nwchem_srcdir.c... Compiling utilc_mpic2f.c... Compiling util_mpic2f.F... -Compiling mk_fit_xf.F... Compiling int_2c_ga.F... +Compiling mk_fit_xf.F... Compiling ma_solve.F... Compiling ga_local_mdot.F... Compiling util_cpusec.F... Compiling util_wallsec.F... Compiling gather.f... +Compiling scatter.f... +Compiling ga_trace_dg.F... mk_fit_xf.F:95:10: 95 | If (Type .eq. 1) then @@ -54860,16 +54898,12 @@ 61 | Logical Status, DoSplit | ^~~~~~~ note: 'dosplit' was declared here -Compiling scatter.f... -Compiling ga_trace_dg.F... Compiling lcopy.f... +Compiling util_legal.F... Compiling util_file_name.F... Compiling util_io_unit.F... -Compiling util_legal.F... Compiling util_speak.c... Compiling util_rtdb_speak.F... -Compiling util_file_copy.c... -Compiling util_system.c... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -54878,10 +54912,10 @@ 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling util_file_copy.c... Compiling util_file_unlink.c... +Compiling util_system.c... Compiling util_sleep.c... -Compiling util_rtdb_state.F... -Compiling ecce_print.c... util_legal.F:339:16: 339 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) @@ -54892,7 +54926,6 @@ 320 | integer len_newchr | ^~~~~~~~~~ note: 'len_newchr' was declared here -Compiling util_random.F... util_system.c: In function 'util_system_': util_system.c:22:12: warning: unused variable 'Siginit' [-Wunused-variable] 22 | void (*Siginit)(); @@ -54900,8 +54933,13 @@ util_system.c:21:9: warning: unused variable 'i' [-Wunused-variable] 21 | int i; | ^ +Compiling ecce_print.c... +Compiling util_rtdb_state.F... +Compiling util_random.F... Compiling util_job.F... Compiling util_getenv.F... +Compiling util_getarg.F... +Compiling util_nwchemrc.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; @@ -54909,21 +54947,28 @@ 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_getarg.F... -Compiling util_nwchemrc.F... -Compiling util_md_c.c... Compiling util_md.F... +Compiling util_md_c.c... Compiling util_md_sockets.c... Compiling dgewr.F... Compiling atoi.F... Compiling indint.F... Compiling util_wall_remain.c... -Compiling ga_normf.F... Compiling corr_mk_ref.F... +Compiling ga_normf.F... Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... Compiling get_density.F... +Compiling moeig_read.F... +movecs_ecce.F:122:38: + + 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) + | 2 + 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) + 122 | call ecce_print1(csym, mt_int, sym, nmo) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -54956,24 +55001,7 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling moeig_read.F... Compiling util_debug.c... -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 122 | call ecce_print1(csym, mt_int, sym, nmo) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54983,6 +55011,15 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling util_erf.F... +Compiling util_cflush.c... +moeig_read.F:69:45: + + 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status + | 2 + 68 | if (ok .eq. 1) then + 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). nw_inp_from_file.F:46:72: 46 | end @@ -54993,15 +55030,14 @@ 1 | logical function nw_inp_from_character(rtdb, string) | ^ note: '__result_nw_inp_from_characte' was declared here -Compiling util_cflush.c... -moeig_read.F:69:45: +bgj.F:399:60: - 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 - 68 | if (ok .eq. 1) then - 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 69 | & 1, itype)) then + | 2 +...... + 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling util_ascii_plot.F... Compiling util_length_scale.F... Compiling ga_it2.F... @@ -55009,7 +55045,6 @@ 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.)) @@ -55018,93 +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... -ga_it2.F:969:55: - - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -...... - 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:993:51: +Compiling util_test_lu.F... +Compiling util_test_eig.F... +util_patch_test.F:626:42: - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 + 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 1 ...... - 993 | $ call ga_get(g_c, 1, nsub-1, 1, 1, zc, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:994:32: + 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: - 988 | call ga_brdcst(1, c, mdtob_nsub1, 0) - | 2 + 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 1 ...... - 994 | call ga_brdcst(1, zc, 2*mdtob_nsub1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:1022:36: + 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: - 1009 | call ga_add_patch( c(isub), g_y, 1, n, isub, isub, - | 2 + 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) + | 1 ...... - 1022 | call ga_add_patch( zc(isub), g_y, 1, n, isub, isub, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:1039:35: + 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: - 923 | call ga_scale(g_delta, mone) - | 2 + 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 1 ...... - 1039 | call ga_scale(g_delta, trust/rmax) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_it2.F:124:53: + 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: - 124 | call ga_get(g_x, i, i, ivec, ivec, x, 1) - | 1 + 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 1 ...... - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:126:53: + 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: - 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) - | 1 + 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 1 ...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1286:55: + 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: - 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol - | 2 + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 ...... - 1286 | if (.not.rtdb_get(rtdb,'solver:restart',mt_int,1,restr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ga_it2.F:189:41: + 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: - 189 | call ga_put(g_a, i, i, i, i, 0.5*dble(i), 1) + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, | 1 ...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1324:60: - - 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 -...... - 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_test_lu.F... -Compiling util_test_eig.F... + 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling util_dra_test.F... util_ga_test.F:1198:35: @@ -55178,71 +55198,88 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:626:42: +ga_it2.F:969:55: - 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 1 + 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) + | 2 ...... - 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: + 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_it2.F:993:51: - 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 1 + 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) + | 2 ...... - 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: + 993 | $ call ga_get(g_c, 1, nsub-1, 1, 1, zc, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_it2.F:994:32: - 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 1 + 988 | call ga_brdcst(1, c, mdtob_nsub1, 0) + | 2 ...... - 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: + 994 | call ga_brdcst(1, zc, 2*mdtob_nsub1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_it2.F:1022:36: - 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 1 + 1009 | call ga_add_patch( c(isub), g_y, 1, n, isub, isub, + | 2 ...... - 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: + 1022 | call ga_add_patch( zc(isub), g_y, 1, n, isub, isub, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_it2.F:1039:35: - 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 1 + 923 | call ga_scale(g_delta, mone) + | 2 ...... - 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: + 1039 | call ga_scale(g_delta, trust/rmax) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +ga_it2.F:124:53: - 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 1 + 124 | call ga_get(g_x, i, i, ivec, ivec, x, 1) + | 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: + 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ga_it2.F:126:53: - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 + 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) + | 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: + 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ga_it2.F:1286:55: - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol + | 2 +...... + 1286 | if (.not.rtdb_get(rtdb,'solver:restart',mt_int,1,restr)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +ga_it2.F:189:41: + + 189 | call ga_put(g_a, i, i, i, i, 0.5*dble(i), 1) | 1 ...... - 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)). + 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ga_it2.F:1324:60: + + 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) + | 2 +...... + 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling util_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) @@ -55267,23 +55304,7 @@ 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ga_extra.F:52:47: - - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 -...... - 52 | call ga_get(g_a, i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -55316,14 +55337,26 @@ 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ga_lkain_2cpl3.F... +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_io.F... Compiling util_xyz.F... Compiling util_ma.F... Compiling util_mpinap.c... -Compiling ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... -Compiling util_nwsort.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -55356,6 +55389,9 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling util_dgeev.F... +Compiling ga_lkain_2cpl3_ext.F... +Compiling util_nwsort.F... Compiling util_mygabcast.c... Compiling util_getppn.c... Compiling util_units.F... @@ -55365,7 +55401,6 @@ ./util_scalapack_info.bash Compiling ga_conjg.F... Compiling nwmolden.F... -Compiling ao_1prdm_read.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -55376,6 +55411,7 @@ 602 | logical debug1 | ^~~~~~ note: 'debug1' was declared here +Compiling ao_1prdm_read.F... Compiling ao_1prdm_write.F... Compiling util_strips.F... Compiling util_poltensor.F... @@ -55385,6 +55421,19 @@ Compiling util_gpu_affinity.F... Compiling util_scalapack.F... Compiling util_norm2.F... +Compiling util_dpofa.F... +Compiling util_dgedi.F... +Compiling util_checkmpirun.c... +Compiling linux_cpu.c... +Compiling linux_shift.F... +Compiling linux_random.c... +Compiling erfc.c... +Compiling linux_printaff.c... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util' +Compiling util_version.F... +Making all in md5 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util/md5' +Compiling util_scalapack_info.F... util_md.F:852:72: 852 | b=a(i,k) @@ -55405,19 +55454,52 @@ 824 | integer idim,i,j,k,l,m | ^ note: 'k' was declared here -Compiling util_dpofa.F... -Compiling util_dgedi.F... -Compiling util_checkmpirun.c... -Compiling linux_cpu.c... -Compiling linux_shift.F... -Compiling linux_random.c... -Compiling erfc.c... -Compiling linux_printaff.c... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util' -Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util/md5' -Compiling util_version.F... -Compiling util_scalapack_info.F... +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]) + | ^~~~~~~~~~~~~~~~~~~~~~ ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -55468,64 +55550,20 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling md5wrap.c... -Compiling md5.c... -md5.c: In function 'MD5Init': -md5.c:104:6: warning: old-style function definition [-Wold-style-definition] - 104 | void MD5Init (context) - | ^~~~~~~ -md5.c: In function 'MD5Update': -md5.c:120:6: warning: old-style function definition [-Wold-style-definition] - 120 | void MD5Update (context, input, inputLen) - | ^~~~~~~~~ -md5.c: In function 'MD5Final': -md5.c:162:6: warning: old-style function definition [-Wold-style-definition] - 162 | void MD5Final (digest, context) - | ^~~~~~~~ -md5.c: In function 'MD5Transform': -md5.c:191:13: warning: old-style function definition [-Wold-style-definition] - 191 | static void MD5Transform (state, block) - | ^~~~~~~~~~~~ /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 -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-mpich/src/util/md5' -Compiling util_pack.F... +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 Compiling ga_matpow.F... -Compiling dabssum.F... +Compiling util_pack.F... Compiling dabsmax.F... +Compiling dabssum.F... Compiling dfill.F... Compiling ifill.f... -Compiling zfill.f... Compiling mabyte_fill.F... -Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... +Compiling zfill.f... +Compiling ga_it_lsolve.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -55534,30 +55572,28 @@ 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)). -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 Compiling ga_orthog.F... Compiling idamin.f... -Compiling util_jacobi.F... -Compiling util_rsg.f... Compiling stpr_sjacobi.F... +Compiling util_rsg.f... +Compiling util_jacobi.F... +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 util_memcpy.c... Compiling ga_accback.c... +Compiling ga_asymmetr.c... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev | ^ Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] -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 -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 util_gnxtval.c... Compiling nxtask.F... Compiling util_mirror.F... @@ -55571,6 +55607,7 @@ | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ Compiling ga_copy_dz.F... Compiling dgami.f... +Compiling util_eri_cholesky.F... nxtask.F:125:72: 125 | end @@ -55581,9 +55618,9 @@ 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... +Compiling util_talker.c... nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] util_mirror.F:24:23: @@ -55593,11 +55630,21 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_talker.c... Compiling icopy.f... Compiling dsum.f... Compiling 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) @@ -55618,17 +55665,6 @@ 932 | I = NOS + 1 - II | ^ note: 'i' was declared here -util_talker.c: In function 'util_talker_': -util_talker.c:88:76: warning: '%s' directive output may be truncated writing up to 255 bytes into a region of size 99 [-Wformat-truncation=] - 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", - | ^~ - 89 | addr_name_buf); - | ~~~~~~~~~~~~~ -util_talker.c:88:9: note: 'snprintf' output between 10 and 265 bytes into a destination of size 108 - 88 | snprintf(serv_addr.sun_path, sizeof(serv_addr.sun_path), "/tmp/ipi_%s", - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 89 | addr_name_buf); - | ~~~~~~~~~~~~~~ util_rsg.f:102:16: 102 | if (e2(m) .le. c) go to 120 @@ -55759,8 +55795,8 @@ Compiling mxcombv1.F... Compiling mxsubs.F... Compiling sum.F... -Compiling peigs_dgop.F... Compiling maxx.F... +Compiling peigs_dgop.F... mxsubs.F:571:16: 571 | ireslt = mxwrit (data,isize,ito,itype) @@ -55812,17 +55848,14 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/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_1estv.F... Compiling int_2e3c.F... Compiling int_acc.F... -cando_sp.F:294:0: - - 294 | #define USE_TEXAS -Warning: 'USE_TEXAS' redefined +Compiling int_chk_init.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -55831,17 +55864,21 @@ note: this is the location of the previous definition Compiling int_canon.F... +cando_sp.F:294:0: + + 294 | #define USE_TEXAS +Warning: 'USE_TEXAS' redefined :10:0: note: this is the location of the previous definition -Compiling int_chk_init.F... Compiling int_chk_sh.F... Compiling int_func_c.F... -Compiling int_init.F... Compiling int_l1e3ov.F... +Compiling int_init.F... Compiling int_l1eall.F... Compiling int_l1eh1.F... Compiling int_l1eke.F... +Compiling int_l1eov.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -55850,18 +55887,28 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling int_l1eov.F... Compiling int_l1epe.F... Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... Compiling int_mem.F... Compiling int_mpolel.F... +exact_mem.F:71:54: + + 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) + | 2 +...... + 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_mpole.F... Compiling int_nint.F... Compiling int_pgen1e.F... -Compiling int_term.F... Compiling int_projpole.F... +Compiling intd_1eh1.F... +Compiling intd_1eov.F... +Compiling intd_1eke.F... +Compiling int_term.F... int_mpole.F:315:72: 315 | if (Li.eq.-1) i_gen = i_gen_save @@ -55882,9 +55929,6 @@ 103 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here -Compiling intd_1eh1.F... -Compiling intd_1eov.F... -Compiling intd_1eke.F... Compiling int_1er.F... int_projpole.F:168:72: @@ -55898,17 +55942,10 @@ note: 'i_gen_save' was declared here Compiling intd_2e2c.F... Compiling intd_2e3c.F... -exact_mem.F:71:54: - - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling intd_2e4c.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) @@ -55933,18 +55970,8 @@ 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) -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) @@ -55961,8 +55988,17 @@ 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... +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 intdd_1eov.F... intbdd_2e4c.F:236:25: @@ -55979,7 +56015,6 @@ Compiling intp_1eke.F... Compiling intp_1eov.F... Compiling intp_1epe.F... -Compiling intp_2e2c.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -55988,6 +56023,7 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intp_2e2c.F... Compiling intp_2e3c.F... Compiling intp_mpole.F... Compiling intp_1e1cpe.F... @@ -55995,6 +56031,9 @@ Compiling intp_mpolel.F... Compiling intp_txyz.F... Compiling intpd_1e1cpe.F... +Compiling intpd_1eke.F... +Compiling intpd_1eov.F... +Compiling intpd_1epe.F... intp_mpole.F:203:72: 203 | if (Li.eq.-1) i_gen = i_gen_save @@ -56015,31 +56054,28 @@ 83 | integer i_gen_save, j_gen_save | ^~~~~~~~~~ note: 'j_gen_save' was declared here -Compiling intpd_1eke.F... -Compiling intpd_1eov.F... -Compiling intpd_1epe.F... Compiling intpd_2e2c.F... intp_mpolel.F:202:10: 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then | ^ Warning: 'num_int' is used uninitialized [-Wuninitialized] -Compiling intpd_2e3c.F... -Compiling intpd_2e3ct.F... intp_mpolel.F:121:40: 121 | integer l_int, ij_int, ij_int_x, num_int | ^~~~~~~ note: 'num_int' declared here +Compiling intpd_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_1epvpe.F... Compiling intdd_1eecp1.F... -Compiling int_giaoh01.F... Compiling int_1eelec.F... +Compiling int_giaoh01.F... Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... @@ -56050,14 +56086,14 @@ Compiling int_dso.F... Compiling int_ops.F... Compiling intd_1epot.F... -Compiling int_veloc.F... Compiling intd_1epot_cosmo.F... +Compiling int_veloc.F... Compiling int_angmom.F... Compiling int_giaos100.F... Compiling cosmo_screen.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/api' -Compiling int_l2e4c.F... Compiling int_hf1sp.F... +Compiling int_l2e4c.F... Compiling intb_init4c.F... Compiling intb_2e4c.F... Compiling int_2e4c.F... @@ -56078,20 +56114,19 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/int' Compiling hf3PEabc.F... Compiling hf3mkr.f... -Compiling defNxyz.F... Compiling hf3pot.F... -Compiling matchNxyz.F... +Compiling defNxyz.F... Compiling getNxyz.F... +Compiling matchNxyz.F... Compiling hf1.F... -Compiling hf1mkr.f... Compiling hf1mke3.f... -Compiling hf2.F... +Compiling hf1mkr.f... Compiling hf1set3.F... Compiling hf2mkr.F... +Compiling hf2.F... Compiling hf2oi.f... Compiling hf3OIs.f... Compiling hfabc.f... -Compiling hferi.F... Compiling hfctr3.f... hf1.F:190:72: @@ -56103,9 +56138,10 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^~~ note: 'npp' declared here +Compiling hferi.F... Compiling hferi_gen.F... -Compiling hfkei.f... Compiling hfmke.F... +Compiling hfkei.f... Compiling hfmkr.F... Compiling hfnai.f... Compiling hfset.F... @@ -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... @@ -56284,8 +56320,8 @@ Compiling sinfo.F... Compiling sp0000.F... Compiling sp0001.F... -Compiling sp0011.F... Compiling sp0101.F... +Compiling sp0011.F... Compiling sp0111.F... Compiling tabgen.f... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/ints_sp' @@ -56309,13 +56345,13 @@ 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 hf2d_3a2b.F... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... Compiling hf2PRtoAB.f... @@ -56353,19 +56389,9 @@ Compiling spec_block.F... Compiling cshneg.f... Compiling d_datlog.F... -Compiling spec_calcint.F... Compiling spec_destiny.F... +Compiling spec_calcint.F... Compiling memoha.F... -big_service.F:805:72: - - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: - - 805 | s=zero - | ^ -note: 'zero' was declared here texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -56661,311 +56687,6 @@ 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1438:72: - - 1438 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1456:72: - - 1456 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1473:72: - - 1473 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1491:72: - - 1491 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1506:72: - - 1506 | * bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1519:72: - - 1519 | * bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1531:72: - - 1531 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1543:72: - - 1543 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1555:72: - - 1555 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1567:72: - - 1567 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1582:72: - - 1582 | * lck,lcij,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1593:72: - - 1593 | * lcl,lcij,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1604:72: - - 1604 | * lci,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1615:72: - - 1615 | * lcj,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1626:72: - - 1626 | * lcij,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: - - 680 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: - - 680 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:698:72: - - 698 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:698:72: - - 698 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:715:72: - - 715 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:715:72: - - 715 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: - - 733 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: - - 733 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:748:72: - - 748 | * bl(idx1),bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:748:72: - - 748 | * bl(idx1),bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: - - 761 | * bl(idx2),bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: - - 761 | * bl(idx2),bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: - - 797 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: - - 797 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: - - 797 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: - - 809 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: - - 809 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: - - 809 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: - - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: - - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: - - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: - - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: - - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: - - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: - - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: - - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: - - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: - - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: - - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: - - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: - - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: - - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: - - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:55:72: - - 55 | * bl(ibuf2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:64:72: - - 64 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:69:72: - - 69 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:76:72: - - 76 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:81:72: - - 81 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:91:72: - - 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:96:72: - - 96 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) @@ -57056,6 +56777,17 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' 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 +Compiling precalc2.F... spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -57356,6 +57088,7 @@ 1237 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +Compiling prepint.F... spec_calcint.F:1237:72: 1237 | * isbl_size,isbl_point) @@ -57371,7 +57104,6 @@ 1241 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -Compiling precalc2.F... spec_calcint.F:2234:72: 2234 | * bl(map_ij),bl(map_kl) ) @@ -57407,7 +57139,311 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -Compiling prepint.F... +assemblx.F:1438:72: + + 1438 | * bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1456:72: + + 1456 | * bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1473:72: + + 1473 | * bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1491:72: + + 1491 | * bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1506:72: + + 1506 | * bl(indx),ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1519:72: + + 1519 | * bl(indx), ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1531:72: + + 1531 | * bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1543:72: + + 1543 | * bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1555:72: + + 1555 | * bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1567:72: + + 1567 | * bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1582:72: + + 1582 | * lck,lcij,bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1593:72: + + 1593 | * lcl,lcij,bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1604:72: + + 1604 | * lci,lckl,bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1615:72: + + 1615 | * lcj,lckl,bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1626:72: + + 1626 | * lcij,lckl,bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:680:72: + + 680 | * bl(idx1),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:680:72: + + 680 | * bl(idx1),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:698:72: + + 698 | * bl(idx1),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:698:72: + + 698 | * bl(idx1),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:715:72: + + 715 | * bl(idx2),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:715:72: + + 715 | * bl(idx2),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:733:72: + + 733 | * bl(idx2),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:733:72: + + 733 | * bl(idx2),bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:748:72: + + 748 | * bl(idx1),bl(indx),ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:748:72: + + 748 | * bl(idx1),bl(indx),ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:761:72: + + 761 | * bl(idx2),bl(indx), ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:761:72: + + 761 | * bl(idx2),bl(indx), ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: + + 773 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: + + 773 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: + + 773 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: + + 785 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: + + 785 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: + + 785 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: + + 797 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: + + 797 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: + + 797 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: + + 809 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: + + 809 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: + + 809 | * bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: + + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: + + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: + + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: + + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: + + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: + + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: + + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: + + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: + + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: + + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: + + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: + + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: + + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: + + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: + + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:55:72: + + 55 | * bl(ibuf2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:64:72: + + 64 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:69:72: + + 69 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:76:72: + + 76 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:81:72: + + 81 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:91:72: + + 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:96:72: + + 96 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -57530,6 +57566,46 @@ Compiling rt123.F... 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... zeroint.F:41:72: @@ -57642,6 +57718,7 @@ 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 ) @@ -57662,8 +57739,46 @@ 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling gencon.f... -Compiling derivat.F... +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 gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -57679,49 +57794,10 @@ 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... -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 trobsa.F... trobsa.F:292:72: @@ -57753,46 +57829,6 @@ 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -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 precalc2.F:579:72: 579 | fctpp= abs( est_ip*est_jp ) @@ -57978,16 +58014,17 @@ note: 'n_zeta_c_e' was declared here Compiling ecp_3j_prod.f... Compiling ecp_angint.f... -Compiling ecp_bess_asy.F... Compiling ecp_angrad.f... +Compiling ecp_bess_asy.F... Compiling ecp_bessel.f... -Compiling ecp_c2slower.f... Compiling ecp_bess_pow.f... +Compiling ecp_c2slower.f... Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... Compiling ecp_cart_xpd.F... Compiling ecp_contract.f... Compiling ecp_cstrans.F... +Compiling ecp_down_m.f... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) @@ -58006,7 +58043,6 @@ 20 | double precision wa,wb,wc,zero,half | ^~ note: 'wa' was declared here -Compiling ecp_down_m.f... Compiling ecp_gaussq.f... Compiling ecp_init_c2s.F... Compiling ecp_init_con.F... @@ -58044,6 +58080,7 @@ 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) @@ -58054,7 +58091,6 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^~~~~~ note: 'prefac' was declared here -Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... @@ -58084,14 +58120,16 @@ Compiling hnd_root5.F... Compiling hnd_droot.F... Compiling hnd_1emem.F... +Compiling hnd_init.F... Compiling hnd_set_acc.F... Compiling hnd_stvint.F... -Compiling hnd_init.F... Compiling hnd_sxyz.F... -Compiling hnd_initd.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... hnd_sxyz.F:18:51: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -58107,8 +58145,6 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^~ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_dderij.F... -Compiling hnd_sd_ij.F... Compiling hnd_tvd_ij.F... Compiling hnd_ddtxyz.F... Compiling hnd_hlf_ij.F... @@ -58117,9 +58153,9 @@ Compiling hnd_dd1emem.F... Compiling hnd_stvintdd.F... Compiling hnd_hlfd_ij.F... -Compiling hnd_terminate.F... Compiling hnd_deriaj.F... Compiling hnd_denxyz.F... +Compiling hnd_terminate.F... Compiling hnd_elfder.F... Compiling hnd_giaoh01.F... Compiling hnd_giaoh11.F... @@ -58131,8 +58167,6 @@ Compiling hnd_giao_1emem.F... Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... -Compiling hnd_giaspd.F... -Compiling hnd_jkbcdf.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -58229,16 +58263,18 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling hnd_giaspd.F... +Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... -Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... +Compiling hnd_xyzgia.F... Compiling hnd_giaxyz.F... Compiling hnd_jkwrys.F... Compiling hnd_spdgia.F... -Compiling hnd_pso.F... Compiling hnd_ops.F... -Compiling hnd_dso.F... +Compiling hnd_pso.F... Compiling hnd_wleg.F... +Compiling hnd_dso.F... Compiling hnd_herxyz.F... Compiling hnd_init_1eelec.F... Compiling hnd_init_dso.F... @@ -58279,8 +58315,12 @@ Compiling rel_mpole.F... Compiling rel_pvp.F... Compiling rel_pot.F... -Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... +Compiling rel_pot2.F... +Compiling rel_SSLL.F... +Compiling rel_LLSS.F... +Compiling rel_SSSS.F... +Compiling rel_init_con.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ @@ -58289,16 +58329,10 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_LLSS.F... -Compiling rel_SSLL.F... -Compiling rel_SSSS.F... -Compiling rel_init_con.F... Compiling dmd_input.F... Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... -Compiling rel_oneld_cosmo.F... -Compiling rel_2e4cd_sf.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -58307,7 +58341,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_LLSSd.F... +Compiling rel_oneld_cosmo.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -58316,6 +58350,8 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_2e4cd_sf.F... +Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... rel_oneld_cosmo.F:115:15: @@ -58335,9 +58371,9 @@ 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 dkdiv_energy.F... Compiling int_pxvp_ga.F... -Compiling dk_input.F... Compiling int_1edkso_ga.F... Compiling bas_create_uncont.F... dk_input.F:110:61: @@ -58348,14 +58384,14 @@ 110 | if (.not. rtdb_put(rtdb, 'doug_kroll:type', mt_int, 1, dk_type)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -int_1edk_ga.F:193:13: +int_1edkso_ga.F:181:13: - 193 | info = ga_cholesky('L',tempg_a,-1) + 181 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) -int_1edkso_ga.F:181:13: +int_1edk_ga.F:193:13: - 181 | info = ga_cholesky('L',tempg_a,-1) + 193 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/NWints/dk' @@ -58379,36 +58415,36 @@ Compiling orderd.F... Compiling atcond.F... Compiling denat.F... -Compiling outpud.F... Compiling hamild.F... +Compiling outpud.F... Compiling teigd.F... Compiling atomd.F... -Compiling denmad.F... Compiling jacod.F... +Compiling denmad.F... Compiling pdfded.F... -Compiling tracd.F... Compiling cmergd.F... -Compiling densid.F... -Compiling densid_z.F... -denat.F:132:56: - - 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) - | 2 -...... - 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling tracd.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx | ^ Warning: 'tt' may be used uninitialized [-Wmaybe-uninitialized] -Compiling oeigd.F... jacod.F:20:48: 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^~ note: 'tt' was declared here +Compiling densid.F... +denat.F:132:56: + + 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) + | 2 +...... + 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling densid_z.F... +Compiling oeigd.F... Compiling shalfd.F... Compiling trafsd.F... Compiling creded.F... @@ -58444,6 +58480,24 @@ Compiling vectors_inp.F... Compiling schwarz_init.F... Compiling int_1e_ga.F... +vectors_inp.F:234:51: + + 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) + | 2 +...... + 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors_inp.F:248:51: + + 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) + | 2 +...... + 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling schwarz_pr.F... +Compiling ga_orth_mos.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -58452,8 +58506,6 @@ 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling schwarz_pr.F... -Compiling ga_orth_mos.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -58470,23 +58522,6 @@ 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors_inp.F:234:51: - - 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors_inp.F:248:51: - - 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling schwarz_tidy.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -58503,9 +58538,10 @@ 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... @@ -58514,6 +58550,8 @@ Compiling movecs_proj.F... Compiling movecs_rotate.F... Compiling movecs_molden.F... +Compiling ao_fock_2e.F... +Compiling movecs_lock.F... int_1e_ga.F:727:72: 727 | ocache=ocache_save @@ -58524,6 +58562,14 @@ 646 | logical ocache_save | ^~~~~~~~~~~ note: 'ocache_save' was declared here +movecs_proj.F:181:32: + + 172 | call int_init(rtdb,2,basis_handles) + | 2 +...... + 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_1e_ga.F:444:72: 444 | ocache=ocache_save @@ -58534,18 +58580,9 @@ 229 | logical ocache_save | ^~~~~~~~~~~ note: 'ocache_save' was declared here -Compiling ao_fock_2e.F... -Compiling movecs_lock.F... Compiling 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 fock_2e_et.F... +Compiling fock_2e_a.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -58562,7 +58599,6 @@ 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 fock_2e_a.F... movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -58571,8 +58607,6 @@ 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) -Compiling print_aoints.F... -Compiling fock_2e_b.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -58621,16 +58655,19 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling print_aoints.F... +Compiling fock_2e_b.F... Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... Compiling rohf.F... -Compiling rohf_wrap.F... Compiling rohf_nr_sol.F... +Compiling rohf_wrap.F... Compiling rohf_canon.F... Compiling rohf_k2cf.F... Compiling rohf_precon.F... +Compiling rohf_shift.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -58727,19 +58764,8 @@ 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) -Compiling rohf_shift.F... Compiling rohf_step.F... Compiling rohf_rotate.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 scf_get_info.F... -Compiling rohf_hscale.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -58796,6 +58822,7 @@ 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling scf_get_info.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -58852,6 +58879,15 @@ 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_hscale.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 fock_2e_file.F... Compiling rohf_hxx.F... Compiling rohf_fock.F... @@ -58892,7 +58928,17 @@ Compiling rohf_h1e.F... Compiling rohf_h2e.F... Compiling rohf_hessv2.F... +scf_movecs.F:94:40: + + 16 | $ g_movecs)) + | 2 +...... + 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf_dens.F... +Compiling movecs_phase.F... +Compiling riscf_fock.F... scf_get_info.F:363:58: 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) @@ -58901,16 +58947,6 @@ 550 | $ MT_LOG, 1, okeep)) okeep = .false. | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling movecs_phase.F... -Compiling riscf_fock.F... -scf_movecs.F:94:40: - - 16 | $ g_movecs)) - | 2 -...... - 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling riscf_init.F... Compiling riscf_list.F... rohf_hessv2.F:293:14: @@ -59025,13 +59061,14 @@ 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_tidy.F... Compiling riscf_trans.F... +Compiling riscf_tidy.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... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -59040,15 +59077,13 @@ 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_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 fock_2e_rep.F... Compiling print_integ_list.F... -Compiling uhf_hessv2.F... -Compiling print_1eints.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -59089,10 +59124,8 @@ 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling print_1eints.F... Compiling riscf_square.F... -Compiling riscf_io.F... -Compiling movecs_pr_anal.F... -Compiling rohf_lagr.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -59101,6 +59134,10 @@ 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 rohf_lagr.F... +Compiling movecs_pr_anal.F... +Compiling rohf_diis.F... vectors.F:997:72: 997 | end @@ -59111,7 +59148,6 @@ 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 ga_mat_to_vec.F... @@ -59142,6 +59178,23 @@ Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) Compiling fock_xc_dm3d.F... Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +fock_xc.F:119:54: + + 104 | & calc_type)) then + | 2 +...... + 119 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +fock_xc.F:196:28: + + 196 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) + | 1 +Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) fock_xc_dm3d.F:121:54: 106 | & calc_type)) then @@ -59150,7 +59203,43 @@ 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:207:44: + + 207 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, + | 1 +Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) +fock_xc.F:361:33: + + 361 | call nga_copy_patch('N',g_xc,alo,ahi, + | 1 +...... + 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_xc.F:362:12: + + 362 | & g_xc,blo,bhi) + | 1 +...... + 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_xc.F:368:33: + + 368 | call nga_copy_patch('N',g_xc,alo,ahi, + | 1 +...... + 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_xc.F:369:12: + + 369 | & g_xc,blo,bhi) + | 1 +...... + 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) uhf.F:2011:31: 429 | call movecs_fix_phase(g_movecs) @@ -59215,6 +59304,7 @@ 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) +Compiling ga_get2eri.F... uhf.F:1230:23: 397 | call ga_print(g_movecs) @@ -59244,82 +59334,6 @@ 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.F:119:54: - - 104 | & calc_type)) then - | 2 -...... - 119 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fock_xc.F:196:28: - - 196 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) - | 1 -Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_xc.F:207:44: - - 207 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, - | 1 -Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_xc.F:361:33: - - 361 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 -...... - 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:362:12: - - 362 | & g_xc,blo,bhi) - | 1 -...... - 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:368:33: - - 368 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 -...... - 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:369:12: - - 369 | & g_xc,blo,bhi) - | 1 -...... - 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc_dm3d.F:297:72: - - 297 | do i=1,dims(1) - | ^ -Warning: 'dims' may be used uninitialized [-Wmaybe-uninitialized] -fock_xc_dm3d.F:64:15: - - 64 | integer dims(3),chunk(3) - | ^~~~~~~ -note: 'dims' declared here -fock_xc_dm3d.F:292:72: - - 292 | g_dens(1)=g_dens_save(1) - | ^ -Warning: 'g_dens_save[0]' may be used uninitialized [-Wmaybe-uninitialized] -fock_xc_dm3d.F:75:25: - - 75 | integer g_dens_3d,g_dens_save(2) - | ^~~~~~~~~~~~~~ -note: 'g_dens_save[0]' was declared here -Compiling rohf_hessv3.F... -Compiling uhf_jkfac.F... -Compiling fock_2e_cam.F... -Compiling ga_get2eri.F... -Compiling scf_frozemb.F... -Compiling print_integrals.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -59368,7 +59382,28 @@ 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_hessv2_ext.F... +fock_xc_dm3d.F:297:72: + + 297 | do i=1,dims(1) + | ^ +Warning: 'dims' may be used uninitialized [-Wmaybe-uninitialized] +fock_xc_dm3d.F:64:15: + + 64 | integer dims(3),chunk(3) + | ^~~~~~~ +note: 'dims' declared here +fock_xc_dm3d.F:292:72: + + 292 | g_dens(1)=g_dens_save(1) + | ^ +Warning: 'g_dens_save[0]' may be used uninitialized [-Wmaybe-uninitialized] +fock_xc_dm3d.F:75:25: + + 75 | integer g_dens_3d,g_dens_save(2) + | ^~~~~~~~~~~~~~ +note: 'g_dens_save[0]' was declared here +Compiling scf_frozemb.F... +Compiling print_integrals.F... localize.F:58:24: 58 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -59447,10 +59482,6 @@ 863 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_hessv3_ext.F... -Compiling uhf_hessv2_ext.F... -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -59504,6 +59535,21 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +Compiling rohf_hessv2_ext.F... +Compiling rohf_hessv3_ext.F... +Compiling uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... +scf_dump_evp_input.F:74:72: + + 74 | & action="write",status="replace") + | ^ +Warning: 'funit' may be used uninitialized [-Wmaybe-uninitialized] +scf_dump_evp_input.F:18:18: + + 18 | integer :: funit + | ^~~~~ +note: 'funit' declared here Compiling cosmo_fock.F... rohf_hessv2_ext.F:102:72: @@ -59516,16 +59562,6 @@ | ^~~~~~~ note: 'dims' declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/ddscf' -scf_dump_evp_input.F:74:72: - - 74 | & action="write",status="replace") - | ^ -Warning: 'funit' may be used uninitialized [-Wmaybe-uninitialized] -scf_dump_evp_input.F:18:18: - - 18 | integer :: funit - | ^~~~~ -note: 'funit' declared here 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: @@ -59540,14 +59576,27 @@ Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) Compiling fock_2e_task.F... Compiling fock_2e_slab.F... -Compiling fock_2e_lab.F... Compiling fock_labscal.F... +Compiling fock_2e_lab.F... Compiling fock_2e_c.F... -Compiling fock_scale.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/ddscf/fast' +Compiling fock_scale.F... Compiling fock_densc.F... Compiling schwarz_atom.F... Compiling comp4_ext.F... +Compiling schwarz_sh.F... +Compiling int2e_file.F... +Compiling ao_replicated.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 fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -59568,19 +59617,6 @@ 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 schwarz_sh.F... -Compiling ao_replicated.F... -Compiling int2e_file.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 uhf_hessv2_ext.F:2458:72: 2458 | chunk(1) = dims(1) @@ -59611,14 +59647,6 @@ 916 | integer ilo, ihi, inprim, ingen, itype | ^~~ note: 'ihi' declared here -Compiling cheby.F... -Compiling xlm_poles.F... -Compiling fastj.F... -Compiling anlfit.F... -Compiling cart_trans.F... -Compiling solver.F... -Compiling gauleg.f... -Compiling vsint.F... uhf_hessv2_ext.F:343:72: 343 | chunk(1) = dims(1) @@ -59629,6 +59657,15 @@ 303 | & dims(3),chunk(3) | ^~~~~~~ note: 'dims' declared here +Compiling xlm_poles.F... +Compiling fastj.F... +Compiling cheby.F... +Compiling anlfit.F... +Compiling cart_trans.F... +Compiling gauleg.f... +Compiling solver.F... +Compiling vsint.F... +Compiling pot_shell.F... solver.F:1030:15: 1029 | do j = 0,lmax @@ -59669,23 +59706,6 @@ 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)) - | 2 -...... - 170 | $ oversample)) oversample = 1.8d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -fastj.F:1994:36: - - 650 | $ radial*double_factorial(n+l+1)/ - | 2 -...... - 1994 | $ 2d0*log(double_factorial(n))+ - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). anlfit.F:615:72: 615 | D(1)=PTWO @@ -59706,21 +59726,37 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^~~~ note: 'ptwo' was declared here -Compiling fastj_direct.F... -fastj.F:1639:72: +fastj.F:170:11: - 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid - | ^ -Warning: 'potgrid' may be used uninitialized [-Wmaybe-uninitialized] -fastj.F:1256:41: + 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) + | 2 +...... + 170 | $ oversample)) oversample = 1.8d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +fastj.F:1994:36: - 1256 | double precision x, y, z, potfmm, potgrid, fact - | ^~~~~~~ -note: 'potgrid' was declared here + 650 | $ radial*double_factorial(n+l+1)/ + | 2 +...... + 1994 | $ 2d0*log(double_factorial(n))+ + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling fastj_direct.F... Compiling fastj_range.f... Compiling newfmm.F... Compiling potential.F... 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) newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -59737,17 +59773,17 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -sint.F:146:72: +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/ddscf' +fastj.F:1639:72: - 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: + 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid + | ^ +Warning: 'potgrid' may be used uninitialized [-Wmaybe-uninitialized] +fastj.F:1256:41: - 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-mpich/src/ddscf' + 1256 | double precision x, y, z, potfmm, potgrid, fact + | ^~~~~~~ +note: 'potgrid' was declared here pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -59915,12 +59951,12 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/moints' Compiling atwtest.F... Compiling direct_mp2.F... -Compiling moints_1e.F... -Compiling moints_dbg.F... Compiling mointdriver.F... +Compiling moints_dbg.F... +Compiling moints_1e.F... Compiling moints_mem.F... -Compiling moints_mp2.F... Compiling moints_gsh1.F... +Compiling moints_mp2.F... Compiling moints_stats.F... Compiling moints_full.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/moints' @@ -60010,9 +60046,9 @@ | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) Compiling moints_cutil.c... -Compiling moints_aodisk.F... Compiling moints_2x.F... Compiling moints_6x.F... +Compiling moints_aodisk.F... Compiling moints_semi.F... Compiling moints_aux2.F... moints_aodisk.F:1719:22: @@ -60162,8 +60198,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/input_dft' Compiling dft_inpana.F... Compiling dft_rdinput.F... -Compiling dft_input.F... Compiling tol_inp.F... +Compiling dft_input.F... Compiling grid_inp.F... Compiling xc_inp.F... Compiling conv_inp.F... @@ -60297,14 +60333,6 @@ 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) -xc_inp.F:4106:55: - - 3902 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) - | 2 -...... - 4106 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_rdinput.F:99:52: 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -60321,6 +60349,14 @@ 209 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +xc_inp.F:4106:55: + + 3902 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) + | 2 +...... + 4106 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_inpana.F:1093:28: 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -60357,8 +60393,8 @@ Compiling dft_pstat.F... Compiling fukui.F... Compiling dft_canorg.F... -Compiling dft_diagn.F... Compiling dft_dump_info.F... +Compiling dft_diagn.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -60409,7 +60445,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling dft_fant.F... Compiling dft_printinfo.F... -Compiling dft_fock_efield.F... dft_fockbld.F:207:72: 207 | & time2_ke-time1_ke @@ -60450,6 +60485,37 @@ 82 | double precision time1_pot,time2_pot | ^~~~~~~~~ note: 'time2_pot' was declared here +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 + | 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_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_frac_mo.F... dft_scf.F:278:43: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -60538,6 +60604,14 @@ 1754 | & mt_dbl, delta, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_canorg.F:221:53: + + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 +...... + 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_scf.F:2447:53: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -60554,45 +60628,17 @@ 2449 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dft_frac_mo.F... -dft_scfutil.F:109:72: - - 109 | & 1, 1, nbf_ao, 1, 1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -dft_scfutil.F:153:58: - - 151 | & frac_occ )) frac_occ=.false. - | 2 - 152 | c - 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dft_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_main0d.F:118:59: +Compiling dft_nwmolden.F... +dft_diagn.F:170:72: - 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: + 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 + | ^ +Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] +dft_diagn.F:53:24: - 131 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then - | 2 -...... - 193 | if(.not.rtdb_get(rtdb,'zora:cutoff',mt_dbl,1,zoracutoff)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_nwmolden.F... + 53 | double precision time1,time2 + | ^~~~~ +note: 'time1' was declared here dft_frac_mo.F:59:9: 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) @@ -60601,19 +60647,9 @@ 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... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/scf_dft' -Compiling dft_spinflip.F... -dft_canorg.F:468:72: - - 468 | dft_nonzvecs=max(noc,dft_nonzvecs) - | ^ -Warning: '__result_dft_nonzvecs' may be used uninitialized [-Wmaybe-uninitialized] -dft_canorg.F:412:35: - - 412 | integer function dft_nonzvecs(g_vecs,nbf,noc) - | ^ -note: '__result_dft_nonzvecs' was declared here dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -60622,16 +60658,16 @@ 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_diagn.F:170:72: +dft_canorg.F:468:72: - 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 + 468 | dft_nonzvecs=max(noc,dft_nonzvecs) | ^ -Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] -dft_diagn.F:53:24: +Warning: '__result_dft_nonzvecs' may be used uninitialized [-Wmaybe-uninitialized] +dft_canorg.F:412:35: - 53 | double precision time1,time2 - | ^~~~~ -note: 'time1' was declared here + 412 | integer function dft_nonzvecs(g_vecs,nbf,noc) + | ^ +note: '__result_dft_nonzvecs' was declared here dft_scf.F:1576:13: 1576 | if(lvan) then @@ -60665,12 +60701,12 @@ Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... -Compiling dft_mxovl.F... Compiling dft_mxspin_ovlp.F... +Compiling dft_mxovl.F... Compiling dft_s2_value.F... -Compiling dft_scfcvg.F... Compiling diis_bld12.F... Compiling diis_bsolve.F... +Compiling dft_scfcvg.F... Compiling diis_core.F... Compiling diis_driver.F... Compiling diis_hamwgt.F... @@ -60715,12 +60751,12 @@ 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_get_conv_info.F... Compiling dft_roks_hessv_2e.F... -Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... +Compiling dft_roks_hessv.F... Compiling dft_roks_nr_solve.F... dft_cg_answer.F:39:56: @@ -60730,6 +60766,14 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_roks_energy.F:108:45: + + 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 +...... + 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -60738,6 +60782,9 @@ 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_roks_search_precond.F... +Compiling dft_roks_step_energy.F... +Compiling dft_uks_energy.F... dft_roks_fock.F:385:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -60778,35 +60825,16 @@ 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_roks_energy.F:108:45: +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)). -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 -Compiling dft_roks_search_precond.F... + 120 | & ssmear))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling dft_uks_hessv_2e.F... +Compiling dft_uks_hessv.F... dft_roks_hessv_2e.F:265:72: 265 | & time2_2e-time1_2e @@ -60847,9 +60875,8 @@ 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here -Compiling dft_uks_energy.F... -Compiling dft_uks_hessv_2e.F... -Compiling dft_roks_step_energy.F... +Compiling dft_uks_search_precond.F... +Compiling dft_uks_nr_solve.F... dft_roks_fock.F:436:72: 436 | & time2_2e-time1_2e @@ -60875,7 +60902,6 @@ 473 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -Compiling dft_uks_hessv.F... dft_roks_fock.F:110:44: 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc @@ -60891,15 +60917,6 @@ 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here -Compiling dft_uks_nr_solve.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_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -60924,36 +60941,35 @@ 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_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_step_energy.F... -dft_uks_nr_solve.F:199:72: +dft_roks_nr_solve.F:292:72: - 199 | & time2_rot-time1_rot + 292 | & time2_rot-time1_rot | ^ Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:24: +dft_roks_nr_solve.F:58:24: - 46 | double precision time1_rot, time2_rot + 58 | double precision time1_rot, time2_rot | ^~~~~~~~~ note: 'time1_rot' was declared here -dft_uks_nr_solve.F:199:72: +dft_roks_nr_solve.F:292:72: - 199 | & time2_rot-time1_rot + 292 | & time2_rot-time1_rot | ^ Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:35: +dft_roks_nr_solve.F:58:35: - 46 | double precision time1_rot, time2_rot + 58 | double precision time1_rot, time2_rot | ^~~~~~~~~ note: 'time2_rot' was declared here +dft_uks_energy.F:331:49: + + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 +...... + 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_uks_energy.F:251:72: 251 | & time2_2e-time1_2e @@ -61034,6 +61050,26 @@ 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here +dft_uks_nr_solve.F:199:72: + + 199 | & time2_rot-time1_rot + | ^ +Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_nr_solve.F:46:24: + + 46 | double precision time1_rot, time2_rot + | ^~~~~~~~~ +note: 'time1_rot' was declared here +dft_uks_nr_solve.F:199:72: + + 199 | & time2_rot-time1_rot + | ^ +Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_nr_solve.F:46:35: + + 46 | double precision time1_rot, time2_rot + | ^~~~~~~~~ +note: 'time2_rot' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/scf_dft_cg' 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_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -61046,11 +61082,11 @@ Compiling dft_scf_so.F... Compiling dft_densmso.F... Compiling dft_mxovlso.F... -Compiling dft_gradients_so.F... Compiling grad_force_so.F... +Compiling dft_gradients_so.F... Compiling vectors_so.F... -Compiling grad1_so.F... Compiling grad_dens_so.F... +Compiling grad1_so.F... Compiling diis_driver_so.F... Compiling diis_bsolve_so.F... Compiling diis_bld12_so.F... @@ -61072,56 +61108,6 @@ | 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... -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 movecs_anal_so.F... grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -61130,6 +61116,11 @@ 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling diis_refvec_so.F... +Compiling movecs_anal_so.F... +Compiling getv_coul.F... +Compiling getv_exch0.F... +Compiling getv_exchX.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -61194,15 +61185,58 @@ 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_coul.F... -Compiling getv_exch0.F... -Compiling getv_exchX.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... -Compiling sym_mo_adapt_so.F... -Compiling sym_char_tab_so.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... -Compiling scf_sym_adap_so.F... +Compiling sym_mo_adapt_so.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -61219,6 +61253,8 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling sym_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... @@ -61233,6 +61269,26 @@ 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 + | ^ +Warning: 'pair' may be used uninitialized [-Wmaybe-uninitialized] +sym_mo_adapt_so.F:43:50: + + 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair + | ^~~~ +note: 'pair' was declared here +sym_mo_adapt_so.F:349:72: + + 349 | irs(i) = i1 + | ^ +Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] +sym_mo_adapt_so.F:43:46: + + 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair + | ^~ +note: 'i2' was declared here vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -61250,17 +61306,8 @@ | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_frac_mo_so.F... -dft_scf_so.F:1760:72: - - 1760 | ihigh = nfilled + nmo_fon + nmo_fon2 - | ^ -Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] -dft_scf_so.F:60:15: - - 60 | integer nfilled, ilow, ihigh - | ^~~~~~~ -note: 'nfilled' was declared here Compiling xc_exso.F... +Compiling getv_coul_cd.F... dft_frac_mo_so.F:59:9: 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) @@ -61269,27 +61316,16 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sym_mo_adapt_so.F:343:18: - - 343 | if(i1 .eq. pair)i1 = i2 - | ^ -Warning: 'pair' may be used uninitialized [-Wmaybe-uninitialized] -sym_mo_adapt_so.F:43:50: - - 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair - | ^~~~ -note: 'pair' was declared here -sym_mo_adapt_so.F:349:72: +dft_scf_so.F:1760:72: - 349 | irs(i) = i1 + 1760 | ihigh = nfilled + nmo_fon + nmo_fon2 | ^ -Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] -sym_mo_adapt_so.F:43:46: +Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] +dft_scf_so.F:60:15: - 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair - | ^~ -note: 'i2' was declared here -Compiling getv_coul_cd.F... + 60 | integer nfilled, ilow, ihigh + | ^~~~~~~ +note: 'nfilled' was declared here vectors_so.F:676:72: 676 | end @@ -61324,8 +61360,8 @@ Compiling dft_mem3c.F... Compiling dft_fitcd.F... Compiling dft_fitvc.F... -Compiling dft_get2eri.F... Compiling dft_genspm.F... +Compiling dft_get2eri.F... Compiling dft_getspm.F... Compiling dft_getvc.F... Compiling dft_n3c.F... @@ -61412,12 +61448,10 @@ Compiling scat_mat.F... Compiling setACmat.F... Compiling xc_becke88.F... -Compiling xc_bnl.F... Compiling xc_dirac.F... -Compiling xc_fitv.F... +Compiling xc_bnl.F... Compiling xc_dirac_screened.F... -Compiling xc_hfexch.F... -Compiling xc_lebedev.F... +Compiling xc_fitv.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -61426,6 +61460,8 @@ 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_hfexch.F... +Compiling xc_lebedev.F... Compiling xc_lyp88.F... Compiling xc_perdew86.F... Compiling xc_perdew91.F... @@ -61457,10 +61493,6 @@ Compiling xc_xpw91.F... Compiling xc_tarad.F... Compiling xc_murakn.F... -Compiling xc_mitani.F... -Compiling xc_mitani_dmr.F... -Compiling xc_signf.F... -Compiling xc_gill96.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -61501,10 +61533,11 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^~~~~ note: 'nlfac' was declared here +Compiling xc_mitani_dmr.F... +Compiling xc_mitani.F... +Compiling xc_signf.F... +Compiling xc_gill96.F... Compiling xc_xmpw91.F... -Compiling xc_xpkzb99.F... -Compiling xc_cpkzb99.F... -Compiling xc_cMpbe96.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -61545,23 +61578,19 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^~~~~ note: 'nlfac' was declared here +Compiling xc_xpkzb99.F... +Compiling xc_cpkzb99.F... +Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... Compiling xc_ctpss03.F... Compiling xc_oep.F... Compiling xc_sic_pert.F... Compiling xc_sic.F... -Compiling xc_optx.F... Compiling localize_sic.F... +Compiling xc_optx.F... Compiling xc_optc.F... Compiling xc_atomblock.F... Compiling xc_replicated.F... -Compiling xc_ft97.F... -Compiling xc_lb94.F... -Compiling xc_cs00.F... -Compiling xc_op.F... -Compiling xc_kop.F... -Compiling xc_bc95.F... -Compiling xc_xm05.F... xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -61647,9 +61676,56 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^~~~~~~~~~~~ note: 'd2fatnumdtda' was declared here +Compiling xc_ft97.F... +Compiling xc_lb94.F... +Compiling xc_cs00.F... +Compiling xc_op.F... +Compiling xc_kop.F... +Compiling xc_bc95.F... +Compiling xc_xm05.F... Compiling xc_cm05.F... Compiling xc_xpw6.F... Compiling xc_xvs98.F... +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:33: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^~~~ +note: 'sss1' was declared here +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:39: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^~~~ +note: 'sss2' was declared here +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:45: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^~~~ +note: 'sss3' was declared here +xc_cm05.F:339:72: + + 339 | W = sss0+U*(sss1+U*(sss2+U*(sss3+U*sss4))) + | ^ +Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:51: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^~~~ +note: 'sss4' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -61760,51 +61836,6 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^~~ note: 'at9' was declared here -Compiling xc_cvs98.F... -Compiling xc_cm06.F... -Compiling xc_xm06.F... -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:33: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss1' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:39: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss2' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:45: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss3' was declared here -xc_cm05.F:339:72: - - 339 | W = sss0+U*(sss1+U*(sss2+U*(sss3+U*sss4))) - | ^ -Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:51: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^~~~ -note: 'sss4' was declared here -Compiling xc_spbe96.F... -Compiling xc_kt1.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -61845,6 +61876,11 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^~~~~ note: 'sopp4' was declared here +Compiling xc_cvs98.F... +Compiling xc_xm06.F... +Compiling xc_cm06.F... +Compiling xc_spbe96.F... +Compiling xc_kt1.F... Compiling xc_ssbD_1.F... Compiling xc_s12x.F... Compiling xc_cams12x.F... @@ -61856,6 +61892,10 @@ Compiling hse08fx.F... Compiling xc_xsogga.F... Compiling xc_xmvs15.F... +Compiling xc_xm11.F... +Compiling xc_xmn12.F... +Compiling xc_xmn15.F... +Compiling xc_csogga.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -61941,11 +61981,6 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^~~~ note: 'cxb5' was declared here -Compiling xc_xm11.F... -Compiling xc_xmn12.F... -Compiling xc_xmn15.F... -Compiling xc_csogga.F... -Compiling xc_cm11.F... xc_csogga.F:65:24: 65 | double precision CcA(0:5),CcB(0:5) @@ -61964,6 +61999,7 @@ 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... @@ -62101,67 +62137,6 @@ | ^~~~ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] Compiling ts_pc.F... -Compiling xc_xncap.F... -xc_cscan.F:341:72: - - 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) - | ^ -Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:115:24: - - 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn - | ^~~ -note: 'fca' was declared here -xc_cscan.F:346:72: - - 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) - | ^ -Warning: 'dfcada' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:115:28: - - 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn - | ^~~~~~ -note: 'dfcada' was declared here -xc_cscan.F:323:72: - - 323 | dalphadn = 5d0/3d0*(p/ds-alpha)*tueg/((tueg+1d-4*ds)*ntot) - | ^ -Warning: 'alpha' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:24: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^~~~~ -note: 'alpha' was declared here -xc_cscan.F:338:72: - - 338 | dfcadg = dfcada*dalphadg - | ^ -Warning: 'dalphadg' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:51: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^~~~~~~~ -note: 'dalphadg' was declared here -xc_cscan.F:330:72: - - 330 | dfcadn = dfcada*dalphadn - | ^ -Warning: 'dalphadn' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:42: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^~~~~~~~ -note: 'dalphadn' was declared here -xc_cscan.F:346:72: - - 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) - | ^ -Warning: 'dalphadt' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:60: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^~~~~~~~ -note: 'dalphadt' was declared here xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -62317,7 +62292,69 @@ 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)) + | ^ +Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:115:24: + + 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn + | ^~~ +note: 'fca' was declared here +xc_cscan.F:346:72: + + 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) + | ^ +Warning: 'dfcada' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:115:28: + + 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn + | ^~~~~~ +note: 'dfcada' was declared here +xc_cscan.F:323:72: + + 323 | dalphadn = 5d0/3d0*(p/ds-alpha)*tueg/((tueg+1d-4*ds)*ntot) + | ^ +Warning: 'alpha' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:24: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^~~~~ +note: 'alpha' was declared here +xc_cscan.F:338:72: + + 338 | dfcadg = dfcada*dalphadg + | ^ +Warning: 'dalphadg' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:51: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^~~~~~~~ +note: 'dalphadg' was declared here +xc_cscan.F:330:72: + + 330 | dfcadn = dfcada*dalphadn + | ^ +Warning: 'dalphadn' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:42: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^~~~~~~~ +note: 'dalphadn' was declared here +xc_cscan.F:346:72: + + 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) + | ^ +Warning: 'dalphadt' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:60: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^~~~~~~~ +note: 'dalphadt' was declared here +Compiling xc_xr2scanl.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -62344,7 +62381,6 @@ | ^~~~~ Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] Compiling xc_cr2scan.F... -Compiling xc_xr2scanl.F... Compiling xc_cr2scanl.F... Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... @@ -62389,21 +62425,37 @@ | 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_tstamp.F... +Compiling dft_mpole.F... Compiling dft_scatter.F... -Compiling get_col.F... +Compiling dft_tstamp.F... Compiling dft_pstrace.F... +Compiling get_col.F... Compiling movecs_log.F... Compiling nbf_to_mbf.F... -Compiling dft_frozemb.F... Compiling dft_frozemb_fde.F... +Compiling dft_frozemb.F... Compiling int_1e_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... Compiling dft_genutils.F... Compiling dft_cholinv.F... +dft_genutils.F:125:28: + + 36 | call ga_check_handle (g_a, + | 2 +...... + 125 | call ga_check_handle (g_a, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_genutils.F:128:23: + + 39 | call ga_inquire (g_a, dtype, n1, n2) + | 2 +...... + 128 | call ga_inquire (g_a, dtype, n1, n2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_frozemb_fde.F:238:20: 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then @@ -62425,22 +62477,6 @@ 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)) @@ -62479,10 +62515,10 @@ Compiling grid_setquad.F... Compiling grid_setrad.F... Compiling grid_setang.F... -Compiling grid_list.F... Compiling grid_invariant.F... -Compiling grid_acc_def.F... Compiling grid_setspac_params.F... +Compiling grid_list.F... +Compiling grid_acc_def.F... grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -62491,8 +62527,42 @@ 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_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_memory.F... Compiling grid_update_rtdb.F... +Compiling grid_tasks.F... +grid_acc_def.F:336:57: + + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_acc_def.F:598:56: + + 420 | & job_grid_acc)) + | 2 +...... + 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling grid_gen_pts.F... grid_list.F:143:25: 143 | if (r.lt.r1) then @@ -62533,59 +62603,6 @@ 33 | & r4, RR, q1 | ^~ note: 'r4' was declared here -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_invariant.F:235:19: - - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -...... - 235 | call ycopy(9,qrot,1,qin,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_invariant.F:107:22: - - 107 | call ycopy(9,qrot,1,c,1) - | 1 -...... - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_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_tasks.F... -Compiling grid_gen_pts.F... -Compiling grid_setspac.F... -Compiling grid_cleanup.F... -Compiling grid_neighb.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -62610,6 +62627,25 @@ 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) +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_setspac.F... +Compiling grid_neighb.F... +Compiling grid_cleanup.F... Compiling grid_gaussq.F... Compiling grid_finpts.F... Compiling grid_init.F... @@ -62637,18 +62673,16 @@ note: 'iag_old' was declared here Compiling grid_pscreen.F... Compiling grid_sphere.F... -Compiling grid_ssw.F... Compiling grid_sswold.F... +Compiling grid_ssw.F... Compiling grid_beckew.F... Compiling grid_signf.F... Compiling grid_quadvw.F... Compiling grid_quadvw1.F... -Compiling grid_bucket.F... Compiling grid_utils.F... +Compiling grid_bucket.F... Compiling grid_sympts.F... Compiling grid_qpts.F... -Compiling grid_quadv0.F... -Compiling grid_quadv0a.F... grid_sympts.F:146:17: 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) @@ -62657,8 +62691,8 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling grid_quadv0b.F... -Compiling grid_quadvc.F... +Compiling grid_quadv0.F... +Compiling grid_quadv0a.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -62669,8 +62703,18 @@ 36 | double precision ass,distnc,distnn,wsum | ^~~ note: 'ass' was declared here +Compiling grid_quadv0b.F... +Compiling grid_quadvc.F... Compiling grid_file.F... Compiling grid_eaf.F... +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0.F:477:48: 218 | & pname//'could not open grid file',0,DISK_ERR) @@ -62703,14 +62747,6 @@ 936 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -62885,26 +62921,8 @@ Compiling dftg_gridv0a.F... Compiling dftg_gridv0.F... Compiling dftg_gridv0b.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/dftgrad' Compiling dftg_griddo.F... -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) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/dftgrad' dftg_gridv0a.F:147:56: 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) @@ -62944,6 +62962,24 @@ 574 | & curatoms, ncuratoms, 1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +dftg_gridv0.F:195:9: + + 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) + | 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) dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -62982,21 +63018,11 @@ Compiling dint_block_j.F... Compiling j_nucder_gen.F... Compiling dftg_beckew.F... -Compiling dftg_wderiv.F... Compiling dftg_gridssw.F... +Compiling dftg_wderiv.F... Compiling dftg_gridsswold.F... -Compiling dftg_signf.F... Compiling dftg_quadv0b_adft.F... -dftg_grad2.F:35:45: - - 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) -dftg_grad2.F:35:51: - - 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, - | 1 -Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) +Compiling dftg_signf.F... dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -63022,6 +63048,16 @@ 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) +dftg_grad2.F:35:45: + + 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) +dftg_grad2.F:35:51: + + 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, + | 1 +Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) 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 @@ -63035,13 +63071,13 @@ Compiling tddft_energy.F... Compiling tddft_input.F... Compiling tddft_init.F... -Compiling tddft_iguess.F... Compiling tddft_memory.F... +Compiling tddft_iguess.F... Compiling tddft_dump.F... Compiling tddft_davidson.F... Compiling tddft_transfm.F... -Compiling tddft_epsilon.F... Compiling tddft_contract.F... +Compiling tddft_epsilon.F... Compiling tddft_subspace.F... Compiling tddft_diagon.F... tddft_input.F:105:53: @@ -63076,23 +63112,6 @@ 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling tddft_residual.F... -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 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 @@ -63141,6 +63160,14 @@ 208 | if (.not.rtdb_get(rtdb,'dft:xccomb',mt_log,numfunc,xccomb)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_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:248:52: 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) @@ -63165,13 +63192,18 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_residual.F... Compiling tddft_analysis.F... +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling tddft_dftinit.F... Compiling tddft_finalize.F... -Compiling tddft_schmidt.F... -Compiling tddft_fold.F... -Compiling tddft_bdtensor.F... -Compiling tddft_patch.F... tddft_analysis.F:253:46: 228 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -63180,7 +63212,6 @@ 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_civecs_phase.F... tddft_analysis.F:1882:53: 1552 | + 1,osc_str)) then @@ -63205,6 +63236,11 @@ 1909 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_schmidt.F... +Compiling tddft_fold.F... +Compiling tddft_bdtensor.F... +Compiling tddft_patch.F... +Compiling tddft_civecs_phase.F... Compiling tddft_oscstr.F... Compiling tddft_checkpoint.F... Compiling tddft_restart.F... @@ -63222,9 +63258,12 @@ Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... Compiling tddft_prod_v.F... -Compiling tddft_basis.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/lr_tddft' -tddft_lanczos.F:144:10: +tddft_analysis.F:1158:20: + + 1158 | if (lvelok) then + | ^ +Warning: 'lvelok' may be used uninitialized [-Wmaybe-uninitialized] +tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -63232,7 +63271,7 @@ 144 | 1 calc_type_save)) calc_type_save=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos.F:148:60: +tddft_lanczos_tda.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 2 @@ -63240,7 +63279,13 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos_tda.F:144:10: +tddft_analysis.F:152:15: + + 152 | logical lvelok ! check for division by zero in vel. gauge + | ^~~~~~ +note: 'lvelok' was declared here +Compiling tddft_basis.F... +tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -63248,7 +63293,7 @@ 144 | 1 calc_type_save)) calc_type_save=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos_tda.F:148:60: +tddft_lanczos.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 2 @@ -63256,24 +63301,6 @@ 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)). -tddft_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 -...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_analysis.F:1158:20: - - 1158 | if (lvelok) then - | ^ -Warning: 'lvelok' may be used uninitialized [-Wmaybe-uninitialized] -tddft_analysis.F:152:15: - - 152 | logical lvelok ! check for division by zero in vel. gauge - | ^~~~~~ -note: 'lvelok' was declared here tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -63282,6 +63309,15 @@ 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tddft_basis.F:105:29: + + 61 | call int_init(rtdb, 1, cd_bas_han) + | 2 +...... + 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/lr_tddft' Compiling tddft_fock_fit.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/lr_tddft' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/lr_tddft' @@ -63297,14 +63333,15 @@ 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_mo.F... Compiling tddft_grad_load_mo.F... +Compiling tddft_grad_load_xy.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -63329,7 +63366,6 @@ 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_load_xy.F... Compiling tddft_grad_tp.F... tddft_grad_init.F:179:56: @@ -63347,6 +63383,14 @@ 201 | if (.not.rtdb_get(rtdb,'dft:delta_ac',mt_dbl,1,shift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_grad_input.F:45:19: + + 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) + | 2 +...... + 45 | & 1,solve_thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tddft_grad_init.F:412:24: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -63357,20 +63401,10 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling tddft_grad_compute_t.F... Compiling tddft_grad_r.F... -tddft_grad_input.F:45:19: - - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 -...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tddft_grad_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... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -63379,7 +63413,8 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_epsilon.F... +Compiling tddft_grad_trans_ao2mo.F... tddft_grad_trans_mo2ao.F:196:72: 196 | ahi(1) = ir @@ -63390,7 +63425,19 @@ 98 | integer iroot ! the first root to be transformed | ^~~~~ note: 'iroot' was declared here +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... +Compiling tddft_grad_compute_p.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -63399,25 +63446,12 @@ 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) -Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... Compiling tddft_grad_g.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_compute_dao.F... Compiling tddft_grad_get_dens.F... Compiling tddft_grad_compute_g.F... Compiling tddft_grad_grad_1e.F... -Compiling tddft_grad_grad_2e.F... -Compiling tddft_grad_make_2pdm.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -63426,10 +63460,12 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_grad_2e.F... +Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... +Compiling tddft_grad_print_array.F... Compiling tddft_grad_compute_energy.F... Compiling tddft_grad_anti_symmetrize.F... -Compiling tddft_grad_print_array.F... Compiling tddft_grad_gxc.F... tddft_grad_compute_g.F:826:42: @@ -63456,10 +63492,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling tddft_grad_irreg_acc.F... -Compiling tddft_grad_fxc_l.F... -Compiling tddft_grad_fix_exc.F... -Compiling tddft_grad_store_gradient.F... -Compiling tddft_grad_util_print.F... tddft_grad_irreg_acc.F:149:72: 149 | ld(2) = lenk @@ -63470,8 +63502,16 @@ 63 | integer lenk ! the number of consequetive functions in the | ^~~~ note: 'lenk' was declared here +Compiling tddft_grad_fxc_l.F... +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... 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) @@ -63480,10 +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_dxcdmat.F... -Compiling tddft_grad_quadv0b.F... -Compiling tddft_grad_dfxc.F... -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 @@ -63502,17 +63538,14 @@ Compiling gridNuclearPotential.F... Compiling gridHartreePotential.F... Compiling gridQpqPotential.F... -Compiling zora_getv_EFGZ4_SR.F... Compiling grid_moments.F... +Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... Compiling calc_zora_NMRCS_SR.F... -Compiling dft_zora_EPR.F... -Compiling dft_zora_EPR-NMR_tools.F... -Compiling zora_getv_EPR.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -63529,6 +63562,15 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling dft_zora_EPR.F... +Compiling dft_zora_EPR-NMR_tools.F... +dft_zora_utils_so.F:284:29: + + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 284 | call ga_dgop(20166103, ener_scal, 1, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -63537,14 +63579,8 @@ 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling zora_getv_EPR.F... Compiling calc_zora_EPR.F... -dft_zora_utils_so.F:284:29: - - 283 | call ga_dgop(20166102, evals, noc, '+') - | 2 - 284 | call ga_dgop(20166103, ener_scal, 1, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -63564,6 +63600,24 @@ 426 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_NMR.F:1086:37: + + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +...... + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: + + 66 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -63620,8 +63674,6 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -Compiling zora_getv_HFine.F... -Compiling calc_zora_HFine.F... dft_zora_EPR.F:378:72: 378 | factor=(-0.25d0)*coeffpol*ppt @@ -63632,6 +63684,46 @@ 339 | double precision toac(2),coeffpol,toscale | ^~~~~~~~ note: 'coeffpol' was declared here +Compiling zora_getv_sf.F... +Compiling zora_getv_so.F... +dft_zora_EPR-NMR_tools.F:1572:37: + + 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 +...... + 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +dft_zora_EPR-NMR_tools.F:1777:48: + + 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 +...... + 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling calc_EFG.F... +Compiling calc_zora_sf.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)) @@ -63652,24 +63744,7 @@ 458 | integer noc1 ! Total # of occupied MOs | ^~~~ note: 'noc1' declared here -Compiling zora_getv_sf.F... -Compiling zora_getv_so.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)). +Compiling calc_zora_so.F... dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -63686,26 +63761,6 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -zora_getv_sf.F:293:72: - - 293 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:28: - - 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) @@ -63726,23 +63781,9 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^~~~~~~~~~ note: 'g_dens0[1]' was declared here -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) - | 2 -...... - 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -dft_zora_EPR-NMR_tools.F:1777:48: - - 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) - | 2 -...... - 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... +Compiling zora_recalc.F... dft_zora_Hyperfine.F:814:72: 814 | & nexc) @@ -63753,11 +63794,6 @@ 782 | integer l_zetanuc,k_zetanuc | ^~~~~~~~~ note: 'k_zetanuc' declared here -Compiling calc_zora_sf.F... -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... 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 @@ -63819,19 +63855,11 @@ 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_max_abs_elem.F:47:72: +zmat_spectral_range.F:55:72: - 47 | $ 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) -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) @@ -63840,13 +63868,6 @@ 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -zmat_spectral_range.F:55:72: - - 55 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling elem_compare.F... -Compiling calc_array_partitioning.F... dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -63857,6 +63878,21 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling elem_compare.F... +zmat_max_abs_elem.F:47:72: + + 47 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling calc_array_partitioning.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_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -63948,14 +63984,15 @@ Compiling rt_tddft_header.F... Compiling rt_tddft_output.F... Compiling rt_tddft_calc.F... -Compiling rt_tddft_movecs_import.F... Compiling rt_tddft_movecs_gs.F... +Compiling rt_tddft_movecs_import.F... Compiling rt_tddft_moocc.F... Compiling rt_tddft_atpoint.F... Compiling rt_tddft_snapshot.F... +Compiling rt_tddft_estimate_rem.F... Compiling rt_tddft_geom_mask.F... Compiling rt_tddft_vec_quad.F... -Compiling rt_tddft_estimate_rem.F... +Compiling rt_tddft_excite.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -64006,14 +64043,19 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling rt_tddft_excite.F... -Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_checkpoint.F... +Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... Compiling rt_tddft_zdens_tot_movecs.F... Compiling rt_tddft_restart.F... Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... +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) @@ -64022,7 +64064,6 @@ 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... Compiling rt_tddft_spatial_potential.F... rt_tddft_calc_dip_contribs.F:207:25: @@ -64033,11 +64074,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling rt_tddft_complex_evals.F... -rt_tddft_excite.F:80:35: - - 80 | call rt_tddft_update_fields (params, tt) - | 1 -Warning: Dummy argument 'params' with INTENT(IN) in variable definition context (actual argument to INTENT = OUT/INOUT) at (1) rt_tddft_complex_evals.F:246:29: 242 | call ga_brdcst(100001, diff, msglen, 0) @@ -64079,22 +64115,22 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/rt_tddft/rtutils' Making all in input make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/rt_tddft/input' -Compiling rt_tddft_input_field.F... Compiling rt_tddft_input_put_defaults.F... +Compiling rt_tddft_input_field.F... Compiling rt_tddft_input_print.F... Compiling rt_tddft_input_excite.F... -Compiling rt_tddft_input_visualization.F... Compiling rt_tddft_input_tolerances.F... +Compiling rt_tddft_input_visualization.F... Compiling rt_tddft_input_mocap.F... -Compiling rt_tddft_input.F... Compiling rt_tddft_input_spatialcap.F... -rt_tddft_input_visualization.F:131:59: +Compiling rt_tddft_input.F... +rt_tddft_input_mocap.F:120:61: - 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) - | 2 + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 ...... - 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) - | 1 + 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_put_defaults.F:110:20: @@ -64104,37 +64140,13 @@ 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -rt_tddft_input_spatialcap.F:227:60: - - 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) - | 2 -...... - 227 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_active',mt_log,1,lactive)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input_spatialcap.F:235:58: - - 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) - | 2 -...... - 235 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmin',mt_dbl,3,qmin)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_input_spatialcap.F:239:58: - - 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) - | 2 -...... - 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_input_mocap.F:120:61: +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.F:136:22: @@ -64159,6 +64171,30 @@ 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) +rt_tddft_input_spatialcap.F:227:60: + + 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) + | 2 +...... + 227 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_active',mt_log,1,lactive)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_input_spatialcap.F:235:58: + + 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) + | 2 +...... + 235 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmin',mt_dbl,3,qmin)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_input_spatialcap.F:239:58: + + 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) + | 2 +...... + 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_input_spatialcap.F:212:72: 212 | qmin(1) = qmin(1)*posconv @@ -64183,12 +64219,12 @@ Compiling rt_tddft_init_dip_quad_ints.F... Compiling rt_tddft_init_fock2e.F... Compiling rt_tddft_init_geoms.F... +Compiling rt_tddft_init_rtdb.F... Compiling rt_tddft_init_check_params.F... Compiling rt_tddft_init_overlap_canorg.F... Compiling rt_tddft_init_common.F... -Compiling rt_tddft_init_rtdb.F... -Compiling task_rt_tddft.F... Compiling rt_tddft_clean.F... +Compiling task_rt_tddft.F... rt_tddft_init_rtdb.F:38:22: 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// @@ -64235,14 +64271,14 @@ Compiling prop_magnus_ord2_interpol.F... Compiling prop_magnus_ord2_step.F... Compiling prop_rk4.F... -exp_pseries.F:81:72: +exp_diag.F:66:72: - 81 | $ call errquit (pname//"n1 must equal n2") + 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -exp_diag.F:66:72: +exp_pseries.F:81:72: - 66 | $ call errquit (pname//"n1 must equal n2") + 81 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/rt_tddft/propagators' @@ -64261,14 +64297,13 @@ Compiling zfock_cs_coul_exchre.F... Compiling zfock_cs_coul.F... Compiling zfock_cs_dftxc.F... -Compiling zfock_cs_exch.F... Compiling zfock_cs_exchim.F... +Compiling zfock_cs_exch.F... Compiling rt_tddft_cs_init.F... -Compiling rt_tddft_cs_confirm.F... Compiling rt_tddft_cs_checkpoint.F... +Compiling rt_tddft_cs_confirm.F... Compiling rt_tddft_cs_restart.F... Compiling rt_tddft_cs_prop.F... -Compiling rt_tddft_cs_tdfock.F... rt_tddft_cs_restart.F:54:67: 50 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_it', mt_int, 1, it)) @@ -64285,6 +64320,7 @@ 164 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_tt",mt_dbl, 1, tt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling rt_tddft_cs_tdfock.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/rt_tddft/closedshell' 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 zfock_cs_build.o zfock_cs_core.o zfock_cs_core_scalarzora.o zfock_cs_coulcdfit.o zfock_cs_coul_exchre.o zfock_cs_coul.o zfock_cs_dftxc.o zfock_cs_exch.o zfock_cs_exchim.o rt_tddft_cs_init.o rt_tddft_cs_confirm.o rt_tddft_cs_checkpoint.o rt_tddft_cs_restart.o rt_tddft_cs_prop.o rt_tddft_cs_tdfock.o @@ -64295,8 +64331,8 @@ Making all in openshell make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/rt_tddft/openshell' Compiling zfock_os_build.F... -Compiling zfock_os_core_scalarzora.F... Compiling zfock_os_core.F... +Compiling zfock_os_core_scalarzora.F... Compiling zfock_os_coul.F... Compiling zfock_os_coulcdfit.F... Compiling zfock_os_exch.F... @@ -64341,8 +64377,8 @@ Making all in libxc make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/libxc' Compiling nwchem_libxc_read.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/libxc' Compiling nwchem_libxc_util.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwdft/libxc' nwchem_libxc_util.F:181:10: 157 | $ libxc_nfuncs)) @@ -64378,10 +64414,10 @@ Compiling calc_x2c_efg_scalar.F... Compiling calc_x2c_moment_scalar.F... Compiling calc_x2c_wefg_scalar.F... -Compiling calc_x2c_hfc_scalar.F... Compiling calc_x2c_wmoment_scalar.F... -Compiling read_x2c_pc_dip.F... +Compiling calc_x2c_hfc_scalar.F... Compiling write_x2c_pc_dip.F... +Compiling read_x2c_pc_dip.F... calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -64390,11 +64426,6 @@ 480 | call ga_zero(g_P) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_1e_scalar_ga.F:687:13: - - 687 | info = ga_cholesky('L', g_m, -1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) calc_x2c_efg_scalar.F:510:12: 392 | & g_temp,clo,chi) @@ -64433,6 +64464,11 @@ | 1 Warning: Missing actual argument for argument '_formal_13' at (1) Compiling x2c_utils.F... +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_scf.F... 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 @@ -64455,13 +64491,13 @@ Compiling ga_by_shells.F... Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... -Compiling occ_ranges.F... -Compiling rimp2_xf.F... Compiling xform_3cints.F... +Compiling occ_ranges.F... Compiling close_3ci.F... +Compiling rimp2_xf.F... Compiling open_3ci.F... -Compiling get_3cints.F... Compiling put_3cints.F... +Compiling get_3cints.F... Compiling rimp2.F... rimp2_v_e2.F:164:56: @@ -64472,17 +64508,11 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling dgecop.F... -Compiling max_v_diag.F... Compiling lnblnk.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 max_v_diag.F... Compiling rimp2_parm.F... +Compiling rimp2_timers.F... +Compiling pr_corr_map.F... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -64491,10 +64521,16 @@ 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pr_corr_map.F... Compiling prog_report.F... -Compiling rimp2_timers.F... 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' @@ -64507,9 +64543,9 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling rimp2_denom.F... -Compiling sum_pairs.F... Compiling xf3ci_s12a.F... Compiling xf3ci_s12b.F... +Compiling sum_pairs.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' @@ -64522,18 +64558,19 @@ 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_cheker.F... Compiling stpr_chkhess.F... +Compiling stpr_cheker.F... +Compiling stpr_cross.f... Compiling stpr_clnstp.F... Compiling stpr_cneed.f... -Compiling stpr_cross.f... -Compiling stpr_driver.F... -Compiling stpr_fndmde.F... -Compiling stpr_hesupd.F... Compiling stpr_formup.F... +Compiling stpr_fndmde.F... +Compiling stpr_driver.F... Compiling stpr_gmass.f... -Compiling stpr_hmass.f... +Compiling stpr_hesupd.F... Compiling stpr_inihes.F... +Compiling stpr_hmass.f... +Compiling stpr_face.F... stpr_chkhess.F:31:10: 31 | IF (LSYM) THEN @@ -64544,16 +64581,10 @@ 11 | LOGICAL LSYM | ^~~~ note: 'lsym' was declared here -Compiling stpr_face.F... Compiling stpr_locate.f... Compiling stpr_matout.f... Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... -Compiling stpr_output.F... -Compiling stpr_place.F... -Compiling stpr_mktri.f... -Compiling stpr_pmat.f... -Compiling stpr_prntpd.f... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -64570,14 +64601,19 @@ 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_mktri.f... +Compiling stpr_output.F... +Compiling stpr_pmat.f... +Compiling stpr_place.F... +Compiling stpr_prntpd.f... Compiling stpr_projec.f... Compiling stpr_putbck.f... Compiling stpr_readsq.F... Compiling stpr_save.F... +Compiling stpr_setmass.f... Compiling stpr_stepcor.F... Compiling stpr_stepper.f... Compiling stpr_sumstc.F... -Compiling stpr_setmass.f... Compiling stpr_tprntd.f... Compiling stpr_uprcase.f... Compiling stpr_wlkchk.F... @@ -64680,19 +64716,6 @@ 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -lbfgs-b_driver.F:126:58: - - 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) - | 2 -...... - 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -lbfgs-b_driver.F:578:72: - - 578 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_12' at (1) socket_driver.F:161:42: 132 | call util_talker_read(sock,msg,12) @@ -64709,6 +64732,19 @@ 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 @@ -64839,14 +64875,6 @@ | 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:1464:72: 1464 | t(nbreak) = tl/(-neggi) @@ -64862,6 +64890,14 @@ 1392 | + tu,tl,wmc,wmp,wmw,ydot,tj,tj0,neggi,sbgnrm | ^~ Warning: 'tu' may be used uninitialized [-Wmaybe-uninitialized] +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: @@ -64937,8 +64973,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/optim/deloc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/optim/deloc' Compiling deloc_driver.F... -Compiling deloc_utils.F... Compiling deloc.F... +Compiling deloc_utils.F... deloc_driver.F:140:57: 105 | if(.not.rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) @@ -64969,6 +65005,7 @@ 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:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -65016,7 +65053,6 @@ 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)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/optim/mepgs' mepgs_drv.F:2299:72: 2299 | work(i3+1,k) = mass*xx @@ -65111,6 +65147,15 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling tropt_input.F... +tropt_input.F:48:59: + + 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) + | 2 +...... + 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tropt_drv.F:1833:72: 1833 | work(i3+1,k) = xx @@ -65141,7 +65186,6 @@ 1784 | double precision centroid(3), x, y, z, xx, yy, zz, fx | ^~ note: 'zz' was declared here -Compiling tropt_input.F... tropt_drv.F:3142:72: 3142 | lower = max(tmp1,tmp2) @@ -65162,14 +65206,6 @@ 3036 | double precision tmp1,tmp2 | ^~~~ note: 'tmp2' was declared here -tropt_input.F:48:59: - - 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tropt_drv.F:2697:14: 2697 | if (eigval(hfollow).gt.-eigval(bmin)) lambda = eigval(lowest) @@ -65201,10 +65237,10 @@ Making all in neb make[4]: Entering 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' -Compiling neb_drv.F... Compiling neb_input.F... -Compiling neb_utils.F... Compiling bead_list.F... +Compiling neb_utils.F... +Compiling neb_drv.F... neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -65332,8 +65368,8 @@ Compiling cphf_poliz.F... Compiling cphf_solve.F... Compiling cphf_solve2.F... -Compiling cphf_solve4.F... Compiling cphf_solve3.F... +Compiling cphf_solve4.F... cphf_poliz.F:133:52: 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) @@ -65342,6 +65378,22 @@ 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cphf_solve.F:156:11: + + 152 | $ lshift)) lshift=0.0d0 + | 2 +...... + 156 | $ max_precond_iter)) max_precond_iter = 100 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cphf_solve.F:198:61: + + 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve4.F:153:11: 151 | $ precond_tol)) precond_tol=1d-4 @@ -65374,22 +65426,6 @@ 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve.F:156:11: - - 152 | $ lshift)) lshift=0.0d0 - | 2 -...... - 156 | $ max_precond_iter)) max_precond_iter = 100 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve.F:198:61: - - 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve3.F:227:11: 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call @@ -65421,18 +65457,16 @@ Compiling ccden_interm2.F... Compiling ccden_1pdm.F... Compiling ccsd_driver.F... -Compiling ccsd_sortmo.F... Compiling ccden_2pdma.F... -Compiling geaxpy.F... +Compiling ccsd_sortmo.F... Compiling ccden_2pdmb.F... +Compiling geaxpy.F... Compiling ccsd_mktau_ga.F... -Compiling ccden_interm4.F... Compiling aoccsd2.F... Compiling ccsd_itm.F... +Compiling ccden_interm4.F... Compiling ccsd_itm_omp.F... Compiling ccsd_t2pm.F... -Compiling ccsd_pampt2.F... -Compiling ccsd_pampt3.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -65449,8 +65483,8 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_idx1.F... -Compiling ccsd_idx2.F... +Compiling ccsd_pampt2.F... +Compiling ccsd_pampt3.F... aoccsd2.F:327:11: 324 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -65459,7 +65493,7 @@ 327 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_idx34.F... +Compiling ccsd_idx1.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -65484,6 +65518,8 @@ 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_idx2.F... +Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_omp.F... @@ -65493,7 +65529,6 @@ Compiling ccsd_aux.F... Compiling ccsd_get_param.F... Compiling ccsd_iterdrv2.F... -Compiling ccsd_mktask.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -65502,7 +65537,22 @@ 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_mkt2.F... +ccsd_iterdrv2.F:173:60: + + 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) + | 2 +...... + 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ccsd_iterdrv2.F:243:60: + + 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 2 +...... + 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -65638,29 +65688,12 @@ 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_mkt2.F... Compiling ccsd_pdiis.F... -ccsd_iterdrv2.F:173:60: - - 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) - | 2 -...... - 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ccsd_iterdrv2.F:243:60: - - 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 2 -...... - 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling ccsd_trpmo.F... Compiling ccsd_rdtrpo.F... Compiling qstat.F... -Compiling cputime.F... -Compiling rddcom.F... -Compiling ccsd_input.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') @@ -65669,6 +65702,9 @@ 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling cputime.F... +Compiling rddcom.F... +Compiling ccsd_input.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -65693,6 +65729,7 @@ 114 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ccsd_graddrv.F... ccsd_input.F:122:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -65733,7 +65770,6 @@ 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... @@ -65761,27 +65797,24 @@ Compiling vib_bstr.F... Compiling vib_chkhess.F... Compiling vib_cebdab.F... -Compiling vib_cross.F... Compiling vib_clean.F... +Compiling vib_cross.F... Compiling vib_dsquar.F... Compiling vib_dtrngl.F... Compiling vib_eckart.F... -Compiling vib_hmass.F... Compiling vib_gtors.F... +Compiling vib_hmass.F... Compiling vib_libe.F... Compiling vib_nmass.F... Compiling vib_prdata.F... Compiling vib_prntpd.F... +Compiling vib_setup.F... Compiling vib_rdinp.F... Compiling vib_tors.F... -Compiling vib_setup.F... Compiling vib_vib.F... Compiling vib_transp.F... Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... -Compiling vib_intense.F... -Compiling vib_zmatin.F... -Compiling vib_istep.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -65790,6 +65823,9 @@ 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling vib_zmatin.F... +Compiling vib_intense.F... +Compiling vib_istep.F... Compiling vib_thermo.F... Compiling vib_phonon.F... vib_wrtfreq.F:199:50: @@ -65802,6 +65838,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling vib_zone_input.F... Compiling vib_input.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/vib' vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -65826,7 +65863,6 @@ 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)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/vib' vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -65895,14 +65931,14 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/vib' 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.F... Compiling mcscf_aux.F... Compiling mcscf_ci.F... Compiling mcscf_etr.F... -Compiling mcscf_fock.F... -Compiling mcscf_hdiag.F... Compiling mcscf_fcore.F... +Compiling mcscf_hdiag.F... +Compiling mcscf_fock.F... Compiling mcscf_ohv.F... Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... @@ -65916,6 +65952,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) 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 ) @@ -65932,10 +65969,6 @@ 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling mcscf_orb.F... -Compiling mcscf_prcnd.F... -Compiling mcscf_debug.F... -Compiling mcscf_input.F... mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -65952,16 +65985,9 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -mcscf_fock.F:576:40: - - 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) - | 2 - 575 | do p = 1, nclosed - 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Making all in detci -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/mcscf/detci' +Compiling mcscf_prcnd.F... +Compiling mcscf_debug.F... +Compiling mcscf_input.F... mcscf_input.F:75:59: 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) @@ -65970,14 +65996,16 @@ 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -mcscf_orb.F:112:60: +Making all in detci +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/mcscf/detci' +mcscf_fock.F:576:40: - 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)). + 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) + | 2 + 575 | do p = 1, nclosed + 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -66050,6 +66078,14 @@ 1471 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mcscf_orb.F:112:60: + + 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then + | 2 +...... + 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling detci_aux.F... Compiling detci_intf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/mcscf/detci' @@ -66098,11 +66134,11 @@ Compiling pre_admin.F... Compiling pre_align.F... Compiling pre_ang.F... -Compiling pre_atnum.F... -Compiling pre_atrad.F... Compiling pre_atmscn.F... 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_bnd.F... @@ -66180,11 +66216,37 @@ 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_misfit.F... +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 + | ^ +Warning: 'altloc[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] +pre_merge.F:14:19: + + 14 | character*1 altloc,chain + | ^~~~~~ +note: 'altloc[1]{lb: 1 sz: 1}' was declared here +pre_merge.F:95:36: + + 95 | + (card(22:22).ne.chain).and.(chain.ne.'*')) goto 1 + | ^ +Warning: 'chain[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] +pre_merge.F:14:26: + + 14 | character*1 altloc,chain + | ^~~~~ +note: 'chain[1]{lb: 1 sz: 1}' was declared here pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -66235,35 +66297,14 @@ 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_misfit.F... -Compiling pre_mkfrg.F... -Compiling pre_merge.F... -Compiling pre_mklist.F... -Compiling pre_mknoe.F... Compiling pre_mkrst.F... -pre_merge.F:88:37: - - 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 - | ^ -Warning: 'altloc[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] -pre_merge.F:14:19: - - 14 | character*1 altloc,chain - | ^~~~~~ -note: 'altloc[1]{lb: 1 sz: 1}' was declared here -pre_merge.F:95:36: - - 95 | + (card(22:22).ne.chain).and.(chain.ne.'*')) goto 1 - | ^ -Warning: 'chain[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] -pre_merge.F:14:26: - - 14 | character*1 altloc,chain - | ^~~~~ -note: 'chain[1]{lb: 1 sz: 1}' was declared here Compiling pre_mkseq.F... Compiling pre_mksgm.F... +Compiling pre_mktop.F... +Compiling pre_modify.F... +Compiling pre_multip.F... +Compiling pre_namiup.F... +Compiling pre_natyps.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -66274,16 +66315,11 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^~~~~ note: 'jcomb' was declared here -Compiling pre_mktop.F... -Compiling pre_modify.F... -Compiling pre_multip.F... -Compiling pre_namiup.F... -Compiling pre_natyps.F... Compiling pre_nonbon.F... Compiling pre_nucleic.F... Compiling pre_orient.F... -Compiling pre_params.F... Compiling pre_parcnv.F... +Compiling pre_params.F... Compiling pre_paths.F... Compiling pre_paths2.F... Compiling pre_pdbseq.F... @@ -66302,6 +66338,7 @@ 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 @@ -66342,7 +66379,6 @@ 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: @@ -66355,9 +66391,9 @@ Compiling pre_sgmnum.F... Compiling pre_sgmsiz.F... Compiling pre_short.F... +Compiling pre_slvnum.F... Compiling pre_slvrd.F... Compiling pre_slvsiz.F... -Compiling pre_slvnum.F... Compiling pre_solvat.F... Compiling pre_task.F... Compiling pre_term.F... @@ -66373,8 +66409,8 @@ Compiling pre_wrtpov.F... Compiling pre_wrtrst.F... Compiling pre_wrtseq.F... -Compiling pre_wrtsgm.F... Compiling pre_wrttop.F... +Compiling pre_wrtsgm.F... Compiling pre_wrtxyz.F... Compiling pre_impctr.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/prepar' @@ -66390,17 +66426,18 @@ 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.F... -Compiling esp_denmat.F... Compiling esp_dalloc.F... +Compiling esp_denmat.F... Compiling esp_elemom.F... -Compiling esp_getden.F... -Compiling esp_esp.F... Compiling esp_fastesp.F... -Compiling esp_getg.F... +Compiling esp_esp.F... +Compiling esp_getden.F... Compiling esp_fit.F... Compiling esp_getx.F... -Compiling esp_grid.F... +Compiling esp_getg.F... Compiling esp_grdcnt.F... +Compiling esp_grid.F... +Compiling esp_input.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -66409,10 +66446,8 @@ 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... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -66437,6 +66472,7 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling esp_out.F... Compiling esp_plt.F... Compiling esp_rms.F... Compiling esp_rtdbin.F... @@ -66477,9 +66513,9 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/esp' Making libraries in hessian make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/hessian' -Compiling hess_blas.F... Compiling hess_input.F... Making all in analytic +Compiling hess_blas.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/hessian/analytic' hess_input.F:40:63: @@ -66508,18 +66544,25 @@ Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/hessian/analytic' 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_init.F... -Compiling hess_energyinit.F... Compiling hess_check.F... +Compiling hess_energyinit.F... Compiling nucdd_cont.F... Compiling nucdd_calc.F... -Compiling onedd_cont.F... Compiling oned_calc.F... +Compiling onedd_cont.F... Compiling get_wdens.F... +Compiling hess_dipder.F... Compiling onedd_calc.F... +hess_check.F:53:57: + + 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) + | 2 +...... + 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hess_energyinit.F:76:60: 34 | $ call errquit('hess_energyinit: theory not specified',555, @@ -66544,14 +66587,7 @@ 139 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hess_check.F:53:57: - - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 -...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling twodd_cont.F... hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -66568,8 +66604,7 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_dipder.F... -Compiling twodd_cont.F... +Compiling xc_d2expl.F... Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... @@ -66584,7 +66619,17 @@ 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) +hess_cphf.F:1212:61: + + 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/hessian/analytic/dft' Compiling sx_dra.F... +Compiling hess_wrt.F... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -66593,20 +66638,12 @@ 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_wrt.F... Compiling hess_restart.F... -hess_cphf.F:1212:61: - - 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling hess_hssout.F... Compiling hess_print.F... Compiling hess_tidy.F... Compiling uhf_fock_setup.F... +Compiling uhf_fock_finish.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -66615,7 +66652,6 @@ 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... @@ -66634,9 +66670,9 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/hessian/analytic' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/hessian/analytic/dft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/hessian/analytic/dft' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/hessian/analytic' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libhessian.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o ar: creating /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libhessian.a @@ -66661,27 +66697,21 @@ 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 selci_yacobi.f... Compiling tqlrat.f... Compiling loadw.F... -Compiling rdhint.F... Compiling rdhcon.f... -Compiling rdconf.f... Compiling rdhwmt.f... +Compiling rdhint.F... +Compiling rdconf.f... Compiling upkcon.F... Compiling prtcon.f... -Compiling iodiff.F... Compiling wrtcon.f... -Compiling bserch.F... -Compiling readh.F... -Compiling selci_renorm.f... -Compiling selci_sread.f... -Compiling selci_swrite.f... -Compiling pkcon.F... +Compiling iodiff.F... tqlrat.f:108:16: 108 | if (e2(m) .le. c) go to 120 @@ -66702,6 +66732,12 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'b' was declared here +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... @@ -66770,15 +66806,15 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling cputm.c... Compiling minit.F... Compiling mxmb.f... +Compiling cputm.c... 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... @@ -66849,8 +66885,8 @@ Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) Compiling mkinta.F... Compiling pconls.F... -Compiling mkindb.f... Compiling makeh.F... +Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... Compiling makehd.F... @@ -66864,8 +66900,8 @@ Compiling gtijkl.F... Compiling eijkj.F... Compiling makhdb.F... -Compiling eijil.F... Compiling mknsneed.F... +Compiling eijil.F... Compiling eijkl.F... Compiling putinb.F... Compiling inicij.F... @@ -66876,7 +66912,6 @@ Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... -Compiling slect.F... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -66893,6 +66928,15 @@ 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling slect.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)). ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -66925,14 +66969,6 @@ 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.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)) @@ -67012,15 +67048,15 @@ Making libraries in dplot make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/dplot' 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 dplot.F... Compiling dmat.F... Compiling errmem.F... Compiling get_dens.F... Compiling dplot_input.F... -Compiling dplot_defgrid.F... Compiling get_charges.F... +Compiling dplot_defgrid.F... Compiling dplot_dump.F... Compiling dplot_dos.F... Compiling ao_rdm_read.F... @@ -67034,14 +67070,6 @@ 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_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)). dplot.F:107:52: 87 | & lgaussian)) then @@ -67154,6 +67182,14 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dplot.F:448:72: 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) @@ -67177,16 +67213,16 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/mp2_grad' Compiling mp2_grad.F... Compiling mp2_energy.F... -Compiling mp2_grad_doit.F... +Compiling mp2_make_cphf_rhs.F... Compiling mp2_make_tot_dens.F... +Compiling mp2_grad_doit.F... Compiling mp2_make_tot_wdens.F... -Compiling mp2_make_cphf_rhs.F... Compiling mp2_make_dip_mom.F... Compiling mp2_pstat.F... Compiling mp2_input.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/mp2_grad' -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-mpich/src/mp2_grad' mp2_input.F:126:56: 48 | if (.not. rtdb_put(rtdb, 'mp2:aotol2e', mt_dbl, 1, aotol2e)) @@ -67203,14 +67239,6 @@ 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_grad_doit.F:179:51: - - 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then - | 2 -...... - 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -67235,22 +67263,22 @@ 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_back_transform.F... Compiling mp2_read_tiajb.F... Compiling mp2_pijab_uhf.F... -Compiling mp2_wijab_uhf.F... Compiling mp2_lai_uhf.F... -Compiling mp2_lai_fock_uhf.F... +Compiling mp2_wijab_uhf.F... Compiling mp2_memory.F... +Compiling mp2_lai_fock_uhf.F... Compiling mp2_make_tuhf.F... -mp2_wijab_uhf.F:102:55: - - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_pijab_uhf.F:109:55: 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -67267,6 +67295,14 @@ 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: + + 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 2 +...... + 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_memory.F:242:24: 79 | call ga_igop(543, nnbf_sparse, 1, '+') @@ -67344,39 +67380,32 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/property' Compiling hnd_efgmap.F... Compiling hnd_efgmap_z4.F... -Compiling hnd_elfmap.F... Compiling hnd_elpmap.F... +Compiling hnd_elfmap.F... Compiling hnd_eldmap.F... -Compiling hnd_elpiso.F... Compiling hnd_spind.F... -Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... -Compiling hnd_mtpole.F... +Compiling hnd_elpiso.F... +Compiling hnd_elfcon.F... Compiling hnd_mtpcon.F... Compiling prop_input.F... -hnd_elfmap.F:140:35: +Compiling hnd_mtpole.F... +hnd_efgmap.F:115:15: - 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) - | 2 + 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) + | 2 ...... - 140 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_elfmap.F:275:44: + 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: - 274 | call ecce_print1('EField components',MT_DBL,elf,3) - | 2 - 275 | call ecce_print1('EField',MT_DBL,elfld,1) - | 1 + 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) prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -67401,23 +67430,39 @@ 147 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_efgmap.F:115:15: +hnd_spind.F:214:59: - 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) - | 2 + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 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: + 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: - 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 + 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) + | 2 +...... + 140 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +hnd_elfmap.F:275:44: + + 274 | call ecce_print1('EField components',MT_DBL,elf,3) + | 2 + 275 | call ecce_print1('EField',MT_DBL,elfld,1) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling prop.F... +hnd_mtpole.F:485:60: + + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 +...... + 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling prp.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -67426,8 +67471,20 @@ 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... +hnd_mtpole.F:938:72: + + 938 | do i = 1, ndens + | ^ +Warning: 'ndens' is used uninitialized [-Wuninitialized] +hnd_mtpole.F:783:25: + + 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) + | ^~~~~ +note: 'ndens' was declared here Compiling hnd_mulken.F... +Compiling wnbofile.F... +Compiling wefgfile.F... +Compiling whypfile.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -67444,14 +67501,6 @@ 947 | call ga_get(g_a,i,i,j,j,val,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_mtpole.F:485:60: - - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 -...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_efgmap_z4.F:1067:44: 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) @@ -67476,24 +67525,20 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling wnbofile.F... -Compiling wefgfile.F... -hnd_mtpole.F:938:72: - - 938 | do i = 1, ndens - | ^ -Warning: 'ndens' is used uninitialized [-Wuninitialized] -hnd_mtpole.F:783:25: - - 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) - | ^~~~~ -note: 'ndens' was declared here -Compiling whypfile.F... Compiling wgshiftfile.F... Compiling wshldfile.F... Compiling hnd_prp_get_dens.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 Compiling hnd_prp_vec_read.F... -Compiling hnd_prop_dens_make.F... whypfile.F:302:72: 302 | open (lfn, file=fname_hyp, status='unknown') @@ -67504,6 +67549,8 @@ 82 | integer lfn | ^~~ note: 'lfn' was declared here +Compiling hnd_prop_dens_make.F... +Compiling hnd_property.F... wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') @@ -67515,19 +67562,6 @@ | ^~~ note: 'lfn' was declared here Compiling giaofock.F... -Compiling hnd_property.F... -Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... -wshldfile.F:296:72: - - 296 | open (lfn, file=fname_shield, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:15: - - 73 | 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 @@ -67544,6 +67578,11 @@ 178 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling hnd_giaox.F... +Compiling hnd_hyperfine_zora.F... +Compiling hnd_gshift_zora.F... +Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -67560,22 +67599,7 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_gshift_zora.F... -Compiling hnd_giaox_zora.F... -Compiling int_giao_1ega.F... -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:25: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^~~~~~~ -note: 'g_dens0' was declared here Compiling giao_aotomo.F... -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -67596,13 +67620,20 @@ 45 | integer nblocks | ^~~~~~~ note: 'nblocks' was declared here -Compiling hnd_sdfc.F... -Compiling hnd_psoten.F... +Compiling hnd_diag.F... giaofock.F:930:72: 930 | g_dens=g_dens0 | ^ Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:25: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^~~~~~~ +note: 'g_dens0' was declared here +Compiling hnd_spinspin.F... +Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -67611,11 +67642,7 @@ 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)). -giaofock.F:776:25: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^~~~~~~ -note: 'g_dens0' was declared here +Compiling hnd_dsoten.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -67640,30 +67667,35 @@ 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_dsoten.F... Compiling prop_atom.F... -giaofock.F:151:72: +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... +giaofock.F:930:72: - 151 | cam_beta1 =factor_cam*cam_beta + 930 | g_dens=g_dens0 | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:24: +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:25: - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^~~~~~~~~~ -note: 'factor_cam' was declared here -giaofock.F:127:72: + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^~~~~~~ +note: 'g_dens0' was declared here +aoresponse_driver.F:215:21: - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb - | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:23:20: + 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: - 23 | integer npol,ntot - | ^~~~ -note: 'ntot' was declared here -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 942 | if (.not.ga_destroy(g_vectors)) call + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -67688,53 +67720,37 @@ 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +aoresponse_driver_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... -giaofock.F:503:72: +Compiling aoresponse.F... +Compiling aoresponse_beta.F... +giaofock.F:151:72: - 503 | cam_beta1 =factor_cam*cam_beta + 151 | cam_beta1 =factor_cam*cam_beta | ^ Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:35: +giaofock.F:42:24: - 388 | & cam_alpha1,cam_beta1,factor_cam - | ^~~~~~~~~~ + 42 | double precision factor_cam,cam_alpha1,cam_beta1 + | ^~~~~~~~~~ note: 'factor_cam' was declared here -giaofock.F:478:72: +giaofock.F:127:72: - 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb | ^ Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:366:20: +giaofock.F:23:20: - 366 | integer npol,ntot + 23 | integer npol,ntot | ^~~~ note: 'ntot' was declared here -Compiling aoresponse.F... -aoresponse_driver.F:215:21: - - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: - - 704 | if (.not.ga_destroy(g_temp)) call - | 2 -...... - 942 | if (.not.ga_destroy(g_vectors)) call - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aoresponse_driver_new.F:256:21: - - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling aoresponse_beta.F... Compiling aor_write_roadata.F... aoresponse.F:636:58: @@ -67744,8 +67760,6 @@ 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... aoresponse_beta.F:568:58: 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -67754,16 +67768,29 @@ 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aoresponse_beta2.F... +Compiling fiao_f1_movecs.F... Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... -fiao_f1_movecs.F:333:56: +giaofock.F:503:72: - 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)). + 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_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -67772,6 +67799,15 @@ 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +fiao_f1_movecs.F:333:56: + + 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... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -67780,7 +67816,6 @@ 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_beta.F... hnd_gshift_zora.F:4308:19: 3123 | & vectors, ! in: MOs @@ -67821,6 +67856,18 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +aor_r1_tensor.F:391:72: + + 391 | & g_temp) ! in : scratch GA array + | ^ +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +aor_r1_tensor.F:128:46: + + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^~~~~~~ +note: 'coeffim' was declared here +Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -67851,19 +67898,9 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^~~~~~~~ note: 'conv2mhz' was declared here -aor_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:46: - - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^~~~~~~ -note: 'coeffim' was declared here -Compiling aor_r1_beta_anl.F... Compiling giao_b1_movecs.F... Compiling fiao_b1_movecs.F... +Compiling get_vecB1.F... giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call @@ -67872,7 +67909,6 @@ 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_vecB1.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -67887,17 +67923,7 @@ Compiling aoresponse_giao_rhs.F... Compiling get_alfaorbeta_reim.F... Compiling CalcPerturbedTDPmat1.F... -aoresponse_giao_rhs.F:294:64: - - 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling localization_driver.F... Compiling CalcPerturbedTDPmat1_opt.F... -Compiling ibo_localization.F... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -67906,7 +67932,16 @@ 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling pm_localization.F... +Compiling localization_driver.F... +aoresponse_giao_rhs.F:294:64: + + 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ibo_localization.F... localization_driver.F:742:54: 148 | & loc_opt )) @@ -67915,11 +67950,11 @@ 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 aor_r1_beta_anl_tools.F... Compiling task_raman.F... -Compiling raman.F... Compiling raman_input.F... raman_input.F:93:58: @@ -67929,19 +67964,12 @@ 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)). -giao_b1_movecs_tools.F:78:60: - - 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) - | 1 -...... - 758 | $ calc_type_save)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 | ^ Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +Compiling raman.F... get_alfaorbeta_reim.F:367:22: 367 | & caseAO,ind1,ind2 @@ -67958,7 +67986,28 @@ | ^~~~ note: 'ind2' was declared here Compiling waimfile.F... +get_alfaorbeta_reim.F:241:72: + + 241 | ahi(3) = ind1 + | ^ +Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:22: + + 206 | & caseAO,ind1,ind2 + | ^~~~ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:247:72: + + 247 | bhi(3) = ind2 + | ^ +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:27: + + 206 | & caseAO,ind1,ind2 + | ^~~~ +note: 'ind2' was declared here Compiling hnd_eldmap_grid.F... +Compiling prop_moldenfile.F... waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -67967,26 +68016,6 @@ 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: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_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -67995,26 +68024,40 @@ 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)). -get_alfaorbeta_reim.F:241:72: +giao_b1_movecs_tools.F:78:60: - 241 | ahi(3) = ind1 - | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:22: + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 +...... + 758 | $ calc_type_save)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling prop_grid.F... +Compiling prop_polfromsos.F... +task_raman.F:525:51: - 206 | & caseAO,ind1,ind2 - | ^~~~ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:247:72: + 487 | & rmmodes*4, rminfo(1,1))) + | 2 +...... + 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_raman.F:1268:14: - 247 | bhi(3) = ind2 - | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:27: + 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + | 2 +...... + 1268 | $ gamwidth_in)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +prop_grid.F:38:55: - 206 | & caseAO,ind1,ind2 - | ^~~~ -note: 'ind2' was declared here + 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then + | 2 +...... + 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -68031,9 +68074,26 @@ 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_moldenfile.F... -Compiling prop_grid.F... -Compiling prop_polfromsos.F... +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) @@ -68054,30 +68114,6 @@ 4881 | & l_xyz,k_xyz ! dummy variables | ^~~~~ note: 'k_xyz' was declared here -task_raman.F:525:51: - - 487 | & rmmodes*4, rminfo(1,1))) - | 2 -...... - 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_raman.F:1268:14: - - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 - | 2 -...... - 1268 | $ gamwidth_in)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -prop_grid.F:38:55: - - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 -...... - 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). 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 @@ -68090,18 +68126,19 @@ 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 cosmo_vem_output.F... Compiling cosmo_lebedev.F... +Compiling cosmo_vem_output.F... +Compiling hnd_cosmo_lib.F... Compiling cosmo_fibonacci.F... +Compiling hnd_coschg.F... Compiling cosmo_input.F... -Compiling hnd_cosmo_lib.F... Compiling cosmo_initialize.F... -Compiling hnd_coschg.F... Compiling cosmo_tidy.F... +Compiling cosmo_def_radii.F... mnsol_interface.F:62:58: 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) @@ -68110,8 +68147,6 @@ 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling cosmo_def_radii.F... -Compiling cosmo_charges.F... mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) @@ -68132,11 +68167,13 @@ 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) | 1 Warning: Type mismatch in argument 'conect' at (1); passed REAL(8) to LOGICAL(8) +Compiling gepol_lib.F... mnsol.F:1436:31: 1436 | IF (LGRX) CALL SCOPYMN(3,0D0,0,DAREA(1,0),1) | 1 Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) +Compiling cosmo_charges.F... mnsol.F:1562:42: 1562 | IF (LGRX) CALL SCOPYMN(3*(NCROSS+1),0D0,0,DCASLC(1,0),1) @@ -68152,6 +68189,7 @@ 1788 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAODD(1,0),1) | 1 Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) +Compiling grad_hnd_cos.F... mnsol.F:56:19: 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, @@ -68172,7 +68210,23 @@ 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 gepol_lib.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_charges.F:107:55: + + 86 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 107 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -68189,6 +68243,14 @@ 257 | if(.not.rtdb_get(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cosmo_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:395:52: 171 | if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) @@ -68205,16 +68267,6 @@ 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_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... hnd_coschg.F:640:43: 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -68279,22 +68331,6 @@ 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) -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_charges.F:107:55: - - 86 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 107 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -68361,11 +68397,19 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw' USE_OPENMP undefined USE_OPENMP undefined -Compiling nwpw_default.F... Compiling nwpw_input.F... +Compiling nwpw_default.F... Compiling nwpw_vectors_input.F... Making all in nwpwlib make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/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)) @@ -68382,14 +68426,6 @@ 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.)) @@ -68732,8 +68768,8 @@ 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 D1dB.F... Compiling Dnex.F... Compiling skew.F... Compiling Dne_omp.F... @@ -68755,14 +68791,6 @@ 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, @@ -68803,6 +68831,14 @@ 303 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +D1dBs-mpi.F:142:25: + + 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, + | 2 +...... + 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:3254:22: 1028 | > Ain(shift), 2*npack1, @@ -69011,14 +69047,14 @@ Compiling D3dB-new.F... Compiling D3dBs-new.F... Compiling generate_map_indexes.F... +Compiling hilbert.c... Compiling hcurve.c... Compiling olist.c... Compiling trans.F... -Compiling hilbert.c... Compiling D3dB_pfft.F... +Compiling D3dBs_pfft.F... Compiling D3dB-mpi.F... Compiling D3dBs-mpi.F... -Compiling D3dBs_pfft.F... olist.c: In function 'create_olist': olist.c:13:9: warning: old-style function definition [-Wold-style-definition] 13 | void create_olist(olist,size) @@ -69039,10 +69075,6 @@ 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) @@ -69066,6 +69098,10 @@ hilbert.c:157:9: warning: old-style function definition [-Wold-style-definition] 157 | int hilbert_dir(i,j,level,high,start) | ^~~~~~~~~~~ +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:280:11: warning: 'direction' may be used uninitialized [-Wmaybe-uninitialized] 280 | return direction; | ^~~~~~~~~ @@ -69898,9 +69934,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/C3dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/C3dB' Compiling C3dB-new.F... +Compiling c_trans.F... Compiling C3dB_pfft.F... Compiling C3dB-mpi.F... -Compiling c_trans.F... C3dB-new.F:841:61: 828 | call Parallel_shared_vector_zero(.true.,2*nfft3d_map(nb),A) @@ -70258,14 +70294,14 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/TMatrix' Compiling dgemm_omp.F... Compiling dgamm_omp.F... -Compiling daxpy_omp.F... Compiling saxpy_omp.F... +Compiling daxpy_omp.F... Compiling dscal_omp.F... -Compiling zscal_omp.F... -Compiling ffm_multiply_omp_group.F... -Compiling zgemm_omp.F... Compiling sgemm_omp.F... +Compiling zgemm_omp.F... +Compiling zscal_omp.F... Compiling ffw_multiply_omp_group.F... +Compiling ffm_multiply_omp_group.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/TMatrix' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/TMatrix' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -70278,12 +70314,58 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/control' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/control' Compiling control.F... -Compiling psi_get_ne.F... Compiling psi_get_version.F... -Compiling psi_get_header.F... +Compiling psi_get_ne.F... Compiling cpsi_get_header.F... +Compiling psi_get_header.F... Compiling rho_check_header.F... Compiling get_psp_type.F... +cpsi_get_header.F:45:22: + + 44 | call iread(4,version,1) + | 2 + 45 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:48:22: + + 44 | call iread(4,version,1) + | 2 +...... + 48 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:57:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 56 | msglen = 3 + 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:63:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:58:25: + + 57 | call iread(4,version,1) + | 2 + 58 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:80:52: + + 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:53:25: 52 | call iread(4,version,1) @@ -70347,52 +70429,6 @@ 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) -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) -cpsi_get_header.F:45:22: - - 44 | call iread(4,version,1) - | 2 - 45 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:48:22: - - 44 | call iread(4,version,1) - | 2 -...... - 48 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:57:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 56 | msglen = 3 - 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:63:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:53:22: 52 | call iread(4,version,1) @@ -70668,14 +70704,14 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/lattice' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/lattice' Compiling lattice.f... -Compiling pack.F... Compiling mask_init.F... +Compiling pack.F... Compiling cloak.F... Compiling cram.F... Compiling balance.F... -Compiling c_G_init.F... Compiling c_balance.F... Compiling G_init.F... +Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... c_balance.F:457:24: @@ -70686,14 +70722,6 @@ 457 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -balance.F:483:24: - - 416 | > A(indx), - | 2 -...... - 483 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). c_balance.F:475:24: 408 | > A(indx), @@ -70702,14 +70730,6 @@ 475 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -balance.F:501:24: - - 434 | > A(indx), - | 2 -...... - 501 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -70750,6 +70770,22 @@ 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +balance.F:483:24: + + 416 | > A(indx), + | 2 +...... + 483 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). +balance.F:501:24: + + 434 | > A(indx), + | 2 +...... + 501 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -70854,8 +70890,8 @@ Making all in io 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 compressed_io.c... Compiling second.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' @@ -70867,11 +70903,11 @@ 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' -Making all in shake 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/shake' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling center.f... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling ion_FixIon.F... Compiling incell1.f... Compiling incell2.f... @@ -70879,9 +70915,9 @@ Compiling unfold.f... Compiling xyz.F... Compiling ion.F... +Compiling seperate_molpsp.F... Compiling katm_list.F... Compiling fcoord.f... -Compiling seperate_molpsp.F... Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... seperate_molpsp.F:199:72: @@ -71100,37 +71136,42 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/pseudopotential' Compiling psp_generator_input.F... Compiling pspsolve.c... -Compiling hgh_parse.c... Compiling cpi_parse.c... +Compiling hgh_parse.c... Compiling teter_parse.c... Compiling carter_parse.c... Compiling qmmm_parse.c... -Compiling name.c... Compiling get_word.c... +Compiling pred_cor.c... +Compiling name.c... Compiling loggrid.c... Compiling spline.c... -Compiling pred_cor.c... -get_word.c: In function 'get_line': -Compiling grids.c... -get_word.c:23:5: warning: old-style function definition [-Wold-style-definition] - 23 | int get_line(stream,line,maxlen) - | ^~~~~~~~ -get_word.c: In function 'to_eoln': -get_word.c:43:5: warning: old-style function definition [-Wold-style-definition] - 43 | int to_eoln(stream) - | ^~~~~~~ pred_cor.c: In function 'Predictor_In': pred_cor.c:40:9: warning: old-style function definition [-Wold-style-definition] 40 | double Predictor_In(i,y,f) | ^~~~~~~~~~~~ +In file included from pspsolve.c:16: +rpspsolve.c: In function 'rpspsolve_': pred_cor.c: In function 'Predictor_Out': pred_cor.c:84:9: warning: old-style function definition [-Wold-style-definition] 84 | double Predictor_Out(i,y,f) | ^~~~~~~~~~~~~ +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; + | ^ pred_cor.c: In function 'Corrector_In': pred_cor.c:129:9: warning: old-style function definition [-Wold-style-definition] 129 | double Corrector_In(i,y,f) | ^~~~~~~~~~~~ +rpspsolve.c:31:10: warning: unused variable 'j' [-Wunused-variable] + 31 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:31:7: warning: unused variable 'i' [-Wunused-variable] + 31 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ pred_cor.c: In function 'Corrector_In_F': pred_cor.c:171:9: warning: old-style function definition [-Wold-style-definition] 171 | double Corrector_In_F(i,f) @@ -71191,50 +71232,6 @@ pred_cor.c:641:9: warning: old-style function definition [-Wold-style-definition] 641 | double Derivative5_5(i,f) | ^~~~~~~~~~~~~ -cpi_parse.c: In function 'cpi_parse_': -grids.c: In function 'init_Grids': -grids.c:40:9: warning: old-style function definition [-Wold-style-definition] - 40 | void init_Grids(Np) - | ^~~~~~~~~~ -cpi_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 60 | int argc,value; - | ^~~~ -loggrid.c: In function 'init_LogGrid': -loggrid.c:65:7: warning: old-style function definition [-Wold-style-definition] - 65 | void init_LogGrid(Z) - | ^~~~~~~~~~~~ -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) - | ^~~~~~~~~~ -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) - | ^~~~~~~~~~~~~~~~~ -cpi_parse.c: In function 'cpi_Splint': -cpi_parse.c:460:9: warning: old-style function definition [-Wold-style-definition] - 460 | double cpi_Splint(xa,ya,y2a,n,nx,x) - | ^~~~~~~~~~ -loggrid.c: In function 'Zero_LogGrid': -loggrid.c:304:9: warning: old-style function definition [-Wold-style-definition] - 304 | void Zero_LogGrid(grid) - | ^~~~~~~~~~~~ -loggrid.c: In function 'Copy_LogGrid': -loggrid.c:320:6: warning: old-style function definition [-Wold-style-definition] - 320 | void Copy_LogGrid(gridnew,gridold) - | ^~~~~~~~~~~~ -loggrid.c: In function 'Norm_LogGrid': -loggrid.c:344:8: warning: old-style function definition [-Wold-style-definition] - 344 | double Norm_LogGrid(M,gamma,u) - | ^~~~~~~~~~~~ hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:48:14: warning: unused variable 'words' [-Wunused-variable] 48 | char words[20][80]; @@ -71260,15 +71257,20 @@ hgh_parse.c:25:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 25 | int lmax_out,locp_out; | ^~~~~~~~ -loggrid.c: In function 'Integrate2_LogGrid': -loggrid.c:379:8: warning: old-style function definition [-Wold-style-definition] - 379 | double Integrate2_LogGrid(M,nu,f) - | ^~~~~~~~~~~~~~~~~~ -loggrid.c: In function 'Derivative_LogGrid': -loggrid.c:408:9: warning: old-style function definition [-Wold-style-definition] - 408 | void Derivative_LogGrid(f,df) - | ^~~~~~~~~~~~~~~~~~ -grids.c: In function 'dealloc_Grid': +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; + | ^~ +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; + | ^~~~~~~ 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; @@ -71291,26 +71293,18 @@ carter_parse.c:50:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] 50 | int lmax,locp,lmaxp; | ^~~~~ -teter_parse.c: In function 'teter_parse_': carter_parse.c:48:22: warning: unused variable 'rmax' [-Wunused-variable] 48 | double drl=0.0,rmax; | ^~~~ -teter_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 60 | int argc; - | ^~~~ carter_parse.c:47:7: warning: unused variable 'pspl' [-Wunused-variable] 47 | **pspl; | ^~~~ -teter_parse.c:49:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 49 | double r0,xx; - | ^~ 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, | ^~~~~~~~ -qmmm_parse.c: In function 'qmmm_parse_': 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, | ^~~~~~~ @@ -71326,21 +71320,9 @@ carter_parse.c:45:24: warning: unused variable 'tmp' [-Wunused-variable] 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~ -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; - | ^~~~~~~ carter_parse.c:45:19: warning: unused variable 'rl' [-Wunused-variable] 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~ -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 carter_parse.c:42:18: warning: unused variable 'l' [-Wunused-variable] 42 | int i,k,l,p,p1; | ^ @@ -71350,30 +71332,75 @@ carter_parse.c:39:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 39 | double over_fourpi; | ^~~~~~~~~~~ -grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 147 | printf("%lx ", cur->grid); - | ~~^ ~~~~~~~~~ - | | | - | | double * - | long unsigned int -In file included from pspsolve.c: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; - | ^ +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) + | ^~~~~~~ +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) + | ^~~~~~~~~~ +Compiling grids.c... +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) + | ^~~~~~~~~~~~~~~ +get_word.c: In function 'get_line': +get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] + 33 | if (c=='\n') + | ^ +get_word.c:28:11: note: 'c' was declared here + 28 | int c,i; + | ^ +loggrid.c: In function 'Integrate_LogGrid': +loggrid.c:242:9: warning: old-style function definition [-Wold-style-definition] + 242 | double Integrate_LogGrid(f) + | ^~~~~~~~~~~~~~~~~ +loggrid.c: In function 'Zero_LogGrid': +loggrid.c:304:9: warning: old-style function definition [-Wold-style-definition] + 304 | void Zero_LogGrid(grid) + | ^~~~~~~~~~~~ +loggrid.c: In function 'Copy_LogGrid': +loggrid.c:320:6: warning: old-style function definition [-Wold-style-definition] + 320 | void Copy_LogGrid(gridnew,gridold) + | ^~~~~~~~~~~~ +loggrid.c: In function 'Norm_LogGrid': +loggrid.c:344:8: warning: old-style function definition [-Wold-style-definition] + 344 | double Norm_LogGrid(M,gamma,u) + | ^~~~~~~~~~~~ +loggrid.c: In function 'Integrate2_LogGrid': +loggrid.c:379:8: warning: old-style function definition [-Wold-style-definition] + 379 | double Integrate2_LogGrid(M,nu,f) + | ^~~~~~~~~~~~~~~~~~ +loggrid.c: In function 'Derivative_LogGrid': +loggrid.c:408:9: warning: old-style function definition [-Wold-style-definition] + 408 | void Derivative_LogGrid(f,df) + | ^~~~~~~~~~~~~~~~~~ spline.c: In function 'Spline': spline.c:73:6: warning: old-style function definition [-Wold-style-definition] 73 | void Spline(x,y,n,yp1,ypn,y2) | ^~~~~~ +grids.c: In function 'init_Grids': 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) @@ -71386,16 +71413,37 @@ spline.c:232:9: warning: old-style function definition [-Wold-style-definition] 232 | void Log_to_Linear_zero(ulog,rl,ulin) | ^~~~~~~~~~~~~~~~~~ -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; - | ^ +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... +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) @@ -71408,7 +71456,6 @@ atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] 546 | int st; | ^~ -Compiling dirac.c... atom.c: In function 'print_Atom': atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; @@ -71417,19 +71464,19 @@ atom.c:723:1: warning: old-style function definition [-Wold-style-definition] 723 | set_Solver_Atom (solver) | ^~~~~~~~~~~~~~~ -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) - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling dirac.c... Compiling zora.c... +pauli.c: In function 'R_Pauli': +pauli.c:31:6: warning: old-style function definition [-Wold-style-definition] + 31 | void R_Pauli(n,l,Z,v,mch,Eig,u,uprime) + | ^~~~~~~ +pauli.c: In function 'R_Pauli_Fixed_E': +pauli.c:354:6: warning: old-style function definition [-Wold-style-definition] + 354 | void R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) + | ^~~~~~~~~~~~~~~ +pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 365 | node, + | ^~~~ dirac.c: In function 'R_Dirac': dirac.c:114:29: warning: passing argument 1 of 'Derivative_LogGrid' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 114 | Derivative_LogGrid (v, dv); @@ -71470,17 +71517,7 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -pauli.c: In function 'R_Pauli': -pauli.c:31:6: warning: old-style function definition [-Wold-style-definition] - 31 | void R_Pauli(n,l,Z,v,mch,Eig,u,uprime) - | ^~~~~~~ -pauli.c: In function 'R_Pauli_Fixed_E': -pauli.c:354:6: warning: old-style function definition [-Wold-style-definition] - 354 | void R_Pauli_Fixed_E(n,l,Z,v,match,E,u,uprime) - | ^~~~~~~~~~~~~~~ -pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 365 | node, - | ^~~~ +Compiling 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); @@ -71502,17 +71539,16 @@ 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; | ^~ -Compiling dft.c... Compiling hartree.c... dft.c: In function 'R_Screening_Cut': dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] 140 | int k,NN,n0,n1=0; | ^~ +Compiling dirac_exchange.c... 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) @@ -71534,6 +71570,7 @@ dft.c:141:21: note: 'v0' was declared here 141 | double r0,r1=0.0,v0,v1=0.0,m,b; | ^~ +Compiling perdew_zunger.c... perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:36:7: warning: old-style function definition [-Wold-style-definition] 36 | void R_Perdew_Wang(rho,Vc_out,Ec_out,Pc_out) @@ -71544,8 +71581,6 @@ perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^~~~~~~~ -Compiling perdew_zunger.c... -Compiling vosko.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:47:7: warning: old-style function definition [-Wold-style-definition] 47 | void R_Perdew_Zunger(rho,Vc,Ec,Pc) @@ -71559,6 +71594,7 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ +Compiling vosko.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) @@ -71573,7 +71609,6 @@ 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ Compiling pbe_exchange.c... -Compiling pbe_correlation.c... pbe_exchange.c: In function 'R_PBE96_Exchange': pbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] 32 | void R_PBE96_Exchange(rho,Vx,Ex,Px) @@ -71581,6 +71616,7 @@ pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ +Compiling pbe_correlation.c... Compiling revpbe_exchange.c... Compiling revpbe_correlation.c... pbe_correlation.c: In function 'R_PBE96_Correlation': @@ -71593,6 +71629,15 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ +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) + | ^~~~~~~~~~~~~~~~~ +revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ revpbe_correlation.c: In function 'R_revPBE_Correlation': revpbe_correlation.c:41:7: warning: old-style function definition [-Wold-style-definition] 41 | void R_revPBE_Correlation(rho,Vc_out,Ec_out,Pc_out) @@ -71603,23 +71648,18 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_exchange.c:32:7: warning: old-style function definition [-Wold-style-definition] - 32 | void R_revPBE_Exchange(rho,Vx,Ex,Px) +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) | ^~~~~~~~~~~~~~~~~ -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ -Compiling becke_exchange.c... -Compiling lyp_correlation.c... +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: In function 'R_Becke_Exchange': +Compiling hamann.c... becke_exchange.c:19:6: warning: old-style function definition [-Wold-style-definition] 19 | void R_Becke_Exchange(rho,Vx,Ex,Px) | ^~~~~~~~~~~~~~~~ @@ -71656,19 +71696,6 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -lyp_correlation.c: In function 'R_LYP_Correlation': -lyp_correlation.c:16:7: warning: old-style function definition [-Wold-style-definition] - 16 | void R_LYP_Correlation(rho,Vc,Ec,Pc) - | ^~~~~~~~~~~~~~~~~ -lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] - 37 | double norm; - | ^~~~ -lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] - 27 | double smallnumber; - | ^~~~~~~~~~~ -Compiling hamann.c... -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, @@ -71677,7 +71704,25 @@ 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... +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, + | ^~ +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; + | ^~~~~~~~~~ +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 troullier.c... +Compiling xpansion.c... troullier.c: In function 'Suggested_Param_Troullier': troullier.c:46:9: warning: old-style function definition [-Wold-style-definition] 46 | void Suggested_Param_Troullier(num_states_psp,n_psp,l_psp, @@ -71689,23 +71734,7 @@ troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 191 | double al,amesh,rmax,Zion; | ^~~~~ -gaussj.c: In function 'gaussj': -gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:9: note: 'icol' was declared here - 27 | int icol,irow; - | ^~~~ -gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:14: note: 'irow' was declared here - 27 | int icol,irow; - | ^~~~ -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 gaussj.c... Compiling vanderbilt.c... Compiling xpansion2.c... vanderbilt.c: In function 'Suggested_Param_Vanderbilt': @@ -71713,13 +71742,13 @@ 46 | void Suggested_Param_Vanderbilt(num_states_psp,n_psp,l_psp, | ^~~~~~~~~~~~~~~~~~~~~~~~~~ vanderbilt.c: In function 'solve_Vanderbilt': +xpansion2.c: In function 'dp_xpansion2': vanderbilt.c:169:9: warning: old-style function definition [-Wold-style-definition] 169 | void solve_Vanderbilt(num_psp,n_psp,l_psp,e_psp,fill_psp,rcut_psp, | ^~~~~~~~~~~~~~~~ vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; | ^~~~~ -xpansion2.c: In function 'dp_xpansion2': xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; | ^~~ @@ -71735,16 +71764,27 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -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 psp1d.c... Compiling generate_rho_semicore.c... Compiling debug.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; + | ^~~~ +generate_rho_semicore.c: In function 'generate_rho_semicore': Compiling rhamann.c... +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) + | ^~~~~~~~~~~~~~~~~~~~~ psp1d.c: In function 'print_Psp': psp1d.c:606:9: warning: old-style function definition [-Wold-style-definition] 606 | void print_Psp(fp) @@ -71753,20 +71793,18 @@ psp1d.c:681:6: warning: old-style function definition [-Wold-style-definition] 681 | void set_Solver_Psp(solver) | ^~~~~~~~~~~~~~ -generate_rho_semicore.c: In function 'generate_rho_semicore': -generate_rho_semicore.c:23:7: warning: old-style function definition [-Wold-style-definition] - 23 | void generate_rho_semicore(semicore_type,rho_core,r_semicore,rho_semicore) - | ^~~~~~~~~~~~~~~~~~~~~ Compiling rtroullier.c... -rtroullier.c: In function 'solve_RelTroullier': rhamann.c: In function 'Suggested_Param_RelHamann': -rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 173 | double al, amesh, rmax, Zion; - | ^~~~~ rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ +rtroullier.c: In function 'solve_RelTroullier': +rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 173 | double al, amesh, rmax, Zion; + | ^~~~~ Compiling rpsp.c... +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': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -71795,8 +71833,6 @@ 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-mpich/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); @@ -71823,14 +71859,37 @@ Compiling paw_potential.c... Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... -paw_pauli.c: In function 'paw_R_Pauli': -paw_pauli.c:37:5: warning: old-style function definition [-Wold-style-definition] - 37 | int paw_R_Pauli(n,l,Z,v,Eig,u,uprime) - | ^~~~~~~~~~~ paw_scattering.c: In function 'paw_solve_paw_scattering': paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 110 | int Ngrid; | ^~~~~ +paw_basis.c: In function 'paw_init_paw_basis': +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ +paw_basis.c: In function 'paw_generate_projectors_vanderbilt': +paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] + 645 | double max_phi; + | ^~~~~~~ +paw_basis.c: In function 'paw_generate_projectors_blochl': +paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] + 854 | double **test_matrix; + | ^~~~~~~~~~~ +paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] + 843 | double max_phi; + | ^~~~~~~ +paw_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_scattering_test': +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': +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) @@ -71932,10 +71991,6 @@ paw_atom_driver.c:46:37: warning: unused variable 'sc_rho' [-Wunused-variable] 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~ -paw_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:46:30: warning: unused variable 'tmp2' [-Wunused-variable] 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ @@ -71996,37 +72051,18 @@ 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_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_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... paw_potential.c: In function 'paw_print_paw_potential_to_file': -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_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] 649 | fclose(fp); | ^~~~~~~~~~ paw_potential.c:647:9: note: call to 'fclose' here 647 | fclose(fp); | ^~~~~~~~~~ -paw_basis.c: In function 'paw_scattering_test': -paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 1453 | int Ngrid; - | ^~~~~ -Compiling paw_hartree.c... Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... @@ -72122,14 +72158,12 @@ Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... -Compiling nwpw_interp.F... Compiling kerker_G.F... +Compiling nwpw_interp.F... Compiling cpmd_properties.F... Compiling nwpw_rdf.F... Compiling pair_dist.F... Compiling pair_dist2.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)) @@ -72138,7 +72172,8 @@ 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 generate_unfolded_xyz.F... +Compiling pair_distab.F... +Compiling auto_corr.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -72146,6 +72181,7 @@ 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... @@ -72159,9 +72195,9 @@ Compiling cell.F... Compiling cellgeometry.F... Compiling cpsi_data.F... -Compiling psi_data.F... Compiling butter.F... Compiling print_elapsed_time.F... +Compiling psi_data.F... Compiling log_integrate.F... Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... @@ -72188,8 +72224,17 @@ Compiling nwpw_expression.F... Compiling nwpw_emachine.c... Compiling BA_memory.F... -Compiling btdb.F... -Compiling beom.F... +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:36:19: warning: unused variable 'valread' [-Wunused-variable] + 36 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:170:11: warning: old-style function definition [-Wold-style-definition] + 170 | void FATR nwpw_listener_ + | ^~~~~~~~~~~~~~ +nwpw_talker.c:197:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 197 | int sock = 0, valread; + | ^~~~~~~ nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -72214,24 +72259,16 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling btdb.F... +Compiling beom.F... +Compiling task_paulsmatrix.F... nwpw_emachine.c: In function 'nwpw_gencode': -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:36:19: warning: unused variable 'valread' [-Wunused-variable] - 36 | int sock = 0, valread; - | ^~~~~~~ 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_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:170:11: warning: old-style function definition [-Wold-style-definition] - 170 | void FATR nwpw_listener_ - | ^~~~~~~~~~~~~~ -nwpw_talker.c:197:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 197 | int sock = 0, valread; - | ^~~~~~~ nwpw_emachine.c: In function 'nwpw_emachine': nwpw_emachine.c:472:30: warning: unused variable 'arg4' [-Wunused-variable] 472 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; @@ -72244,7 +72281,6 @@ nwpw_emachine.c:945:8: warning: unused variable 'i' [-Wunused-variable] 945 | int i; | ^ -Compiling task_paulsmatrix.F... Compiling nwpw_cosmo.F... Compiling nwpw_born.F... Compiling nwpw_cdft.F... @@ -72321,8 +72357,6 @@ 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)) @@ -72387,11 +72421,13 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling nwpw_gaunt.F... +Compiling nwpw_compcharge.F... Compiling nwpw_gintegrals3.F... -Compiling nwpw_xc.F... Compiling nwpw_vosko.F... Compiling nwpw_gga.F... Compiling nwpw_SpecialKummer.F... +Compiling nwpw_xc.F... Compiling nwpw_GaussBessel.F... Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... @@ -72621,8 +72657,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/fractional' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/fractional' Compiling fractional.F... -Compiling frac_occ_input.F... Compiling frac_occ.F... +Compiling frac_occ_input.F... frac_occ_input.F:126:26: 106 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,norbs)) @@ -72675,8 +72711,8 @@ Making all in ewald make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/ewald' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/ewald' -Compiling ewald_strfac.F... Compiling ewald.F... +Compiling ewald_strfac.F... ewald.F:605:11: 605 | do i=ion_nion_qm(1)+1,ion_nion() @@ -72794,6 +72830,22 @@ 368 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) +metadynamics.F:71:51: + + 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) + | 2 +...... + 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +metadynamics.F:669:41: + + 646 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) + | 2 +...... + 669 | > nxmeta_all,dbl_mb(ymeta(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). metadynamics_input.F:274:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -73354,22 +73406,6 @@ 2261 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics.F:71:51: - - 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) - | 2 -...... - 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -metadynamics.F:669:41: - - 646 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) - | 2 -...... - 669 | > nxmeta_all,dbl_mb(ymeta(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/MetaDynamics' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/MetaDynamics' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -73935,9 +73971,9 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/FMM' Making all in md_xs make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/md_xs' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/md_xs' Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/nwpwlib/md_xs' Compiling feff6Lib.F... Compiling md_xs_input.F... Compiling md_xs.F... @@ -74103,13 +74139,13 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling nwpwxc_eval.F... Compiling nwpwxc_x_att.F... -Compiling nwpwxc_x_b88.F... Compiling nwpwxc_x_bnl.F... +Compiling nwpwxc_x_b88.F... Compiling nwpwxc_x_camb88.F... Compiling nwpwxc_x_camlsd.F... Compiling nwpwxc_x_campbe.F... -Compiling nwpwxc_x_cams12.F... Compiling nwpwxc_x_dirac.F... +Compiling nwpwxc_x_cams12.F... Compiling nwpwxc_x_gill.F... Compiling nwpwxc_x_hse08.F... Compiling nwpwxc_x_ft97.F... @@ -74118,8 +74154,8 @@ Compiling nwpwxc_x_m11.F... Compiling nwpwxc_x_opt.F... Compiling nwpwxc_x_pbe.F... -Compiling nwpwxc_x_pkzb99.F... Compiling nwpwxc_x_rpbe.F... +Compiling nwpwxc_x_pkzb99.F... Compiling nwpwxc_x_s12.F... Compiling nwpwxc_x_sogga.F... Compiling nwpwxc_x_tpss03.F... @@ -74128,8 +74164,8 @@ Compiling nwpwxc_c_b95.F... Compiling nwpwxc_c_ft97.F... Compiling nwpwxc_c_lyp.F... -Compiling nwpwxc_c_m06.F... Compiling nwpwxc_c_m05.F... +Compiling nwpwxc_c_m06.F... Compiling nwpwxc_c_m11.F... Compiling nwpwxc_c_opt.F... Compiling nwpwxc_c_p91.F... @@ -74142,8 +74178,6 @@ Compiling nwpwxc_c_tpss03.F... Compiling nwpwxc_c_vs98.F... Compiling nwpwxc_c_lsda.F... -Compiling nwpwxc_c_vwn1.F... -Compiling nwpwxc_c_vwn1_rpa.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -74154,6 +74188,8 @@ 104 | double precision zeta, ccc | ^~~ note: 'ccc' was declared here +Compiling nwpwxc_c_vwn1.F... +Compiling nwpwxc_c_vwn1_rpa.F... Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... @@ -74165,21 +74201,27 @@ Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_b97.F... -Compiling nwpwxc_xc_kt1.F... -Compiling nwpwxc_c_spbe.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': +Compiling nwpwxc_xc_kt1.F... nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ +Compiling nwpwxc_c_spbe.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] Compiling nwpwxc_x_ssbD_1.F... nwpwxc_vdw3c.F:3035:9: 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1~~~~~~~~~~~~~~~~~~~~~~ Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' +Compiling nwpwxc_c_perdew81.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -74260,17 +74302,8 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... -Compiling nwpwxc_x_pw6.F... -Compiling nwpwxc_x_b86b.F... -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxc_x_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; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -74283,6 +74316,9 @@ nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here 553 | double Gec_b0_rb,Gec_b0_rbrb; | ^~~~~~~~~ +Compiling nwpwxc_x_pw6.F... +Compiling nwpwxc_x_b86b.F... +Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh using existing dftd3.tgz @@ -74491,18 +74527,25 @@ Making all in psi 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 dipole_efield.F... -Compiling psi.F... +Compiling dipole.F... Compiling orthocheck.f... +Compiling psi.F... Compiling psi_spin2.F... Compiling geodesic2.F... Compiling geodesic.F... Compiling Grassman.F... -Compiling psi_dmatrix.F... Compiling psi_read.F... +Compiling psi_dmatrix.F... Compiling psi_write.F... Compiling rho_write.F... +rho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -74519,14 +74562,6 @@ 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_read.F... psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -74543,21 +74578,6 @@ 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_read.F:93:25: - - 92 | call iread(5,version,1) - | 2 - 93 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:96:25: - - 92 | call iread(5,version,1) - | 2 -...... - 96 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:105:26: 104 | call iwrite(6,version,1) @@ -74565,22 +74585,6 @@ 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_read.F:117:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 117 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:123:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 123 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:108:26: 104 | call iwrite(6,version,1) @@ -74597,14 +74601,6 @@ 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_read.F:290:22: - - 92 | call iread(5,version,1) - | 2 -...... - 290 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:267:26: 104 | call iwrite(6,version,1) @@ -74613,14 +74609,6 @@ 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_read.F:293:22: - - 92 | call iread(5,version,1) - | 2 -...... - 293 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:425:26: 104 | call iwrite(6,version,1) @@ -74637,37 +74625,85 @@ 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_read.F:301:56: +Compiling rho_read.F... +psi_write.F:583:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 583 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:586:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 586 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:93:25: + + 92 | call iread(5,version,1) + | 2 + 93 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:96:25: + + 92 | call iread(5,version,1) + | 2 +...... + 96 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:117:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... - 301 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + 117 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:307:56: +psi_read.F:123:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... - 307 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + 123 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:583:26: +psi_read.F:290:22: - 104 | call iwrite(6,version,1) - | 2 + 92 | call iread(5,version,1) + | 2 ...... - 583 | call iwrite(6,nfft,3) - | 1 + 290 | call iread(5,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:586:26: +psi_read.F:293:22: - 104 | call iwrite(6,version,1) - | 2 + 92 | call iread(5,version,1) + | 2 ...... - 586 | call iwrite(6,ne,2) - | 1 + 293 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:301:56: + + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 301 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:307:56: + + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 307 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:472:22: @@ -74733,6 +74769,7 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_psi_read.F... rho_read.F:82:25: 81 | call iread(5,version,1) @@ -74748,23 +74785,6 @@ 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_read.F... -Compiling v_psi_write.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) - | 2 -...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -74796,10 +74816,23 @@ 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) + | 2 + 101 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_write.F:104:26: + + 100 | call iwrite(6,version,1) + | 2 +...... + 104 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_new.F... -Compiling v_psi_new.F... -Compiling psi_history.F... -Compiling psi_write_filename.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -74808,7 +74841,17 @@ 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... +psi_read_filename.F:76:22: + + 75 | call iread(5,version,1) + | 2 + 76 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -74840,15 +74883,6 @@ 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling polarizability.F... -Compiling berry_phase_pol.F... -psi_read_filename.F:76:22: - - 75 | call iread(5,version,1) - | 2 - 76 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:79:22: 75 | call iread(5,version,1) @@ -74905,6 +74939,8 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling polarizability.F... +Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... psi.F:5993:40: @@ -75219,8 +75255,8 @@ Making all in electron make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/electron' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/electron' -Compiling psi_H.F... Compiling psi_Hv4.F... +Compiling psi_H.F... Compiling electron.F... psi_H.F:113:42: @@ -75364,8 +75400,8 @@ 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 coulomb_screened.F... Compiling coulomb2.F... +Compiling coulomb_screened.F... Compiling coulomb_filter.F... Compiling coulomb_screened_small.F... coulomb2.F:399:27: @@ -75461,21 +75497,21 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/coulomb' Making all in exchange-correlation make[6]: 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' Making all in vdw-DF +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_exc.F... Compiling v_dirac.F... Compiling v_mexc.F... -Compiling v_exc.F... Compiling v_bwexc.F... Compiling v_bwexc_euv.F... Compiling nwpw_meta_gga.F... Compiling pbe96.f... Compiling pbesol.f... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -Compiling revpbe.f... Compiling blyp.f... +Compiling revpbe.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))) @@ -75492,7 +75528,6 @@ 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling b3lyp.F... v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -75583,6 +75618,7 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~ note: 'xfn' declared here +Compiling b3lyp.F... v_bwexc.F:332:72: 332 | fdn(1) = xfdn(1) @@ -75613,6 +75649,7 @@ 41 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here +Compiling bnl2007_x.F... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -75653,7 +75690,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^~~~~~~ note: 'xfdn' declared here -Compiling bnl2007_x.F... Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... @@ -75669,6 +75705,7 @@ Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/exchange-correlation' vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) @@ -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 @@ -75729,6 +75765,38 @@ 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))) @@ -75857,51 +75925,19 @@ Warning: Type mismatch in argument 'orb_r' at (1); passed REAL(8) to REAL(4) pspw_shfx.F:1376:72: - 1376 | call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r) - | 1 -Warning: Type mismatch in argument 'horb_r' at (1); passed REAL(8) to REAL(4) -pspw_shfx.F:1418:72: - - 1418 | > real_mb(psi_r_replicated(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_shfx.F:1420:72: - - 1420 | > real_mb(Hpsi_r_replicated(1))) - | 1 -Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_hfx_localized.F:306:23: - - 296 | > psi_r,1, - | 2 -...... - 306 | > psi1,1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_hfx_localized.F:481:36: - - 296 | > psi_r,1, - | 2 -...... - 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_hfx_localized.F:727:53: + 1376 | call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r) + | 1 +Warning: Type mismatch in argument 'horb_r' at (1); passed REAL(8) to REAL(4) +pspw_shfx.F:1418:72: - 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: + 1418 | > real_mb(psi_r_replicated(1))) + | 1 +Warning: Missing actual argument for argument '_formal_18' at (1) +pspw_shfx.F:1420:72: - 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)). + 1420 | > real_mb(Hpsi_r_replicated(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)) @@ -75933,8 +75969,8 @@ Making all in psp make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/psp' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lib/psp' -Compiling MOTION.F... Compiling psp.F... +Compiling MOTION.F... Compiling psp_olddebug.F... Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... @@ -76027,36 +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) @@ -76268,34 +76274,34 @@ 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.F:4336:22: @@ -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))) @@ -76745,35 +76781,51 @@ 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_lmbfgs.F... Compiling pspw_Grsm_list.F... +Compiling pspw_lmbfgs.F... Compiling pspw_lmbfgs3.F... Compiling pspw_lmbfgs2.F... -Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... -pspw_rmmdiis.F:144:41: +Compiling pspw_diis.F... +pspw_lmbfgs.F:91:36: - 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) - | 2 + 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) + | 2 ...... - 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) - | 1 + 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_rmmdiis.F:149:25: +pspw_lmbfgs.F:93:40: - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 + 30 | call pspw_Grsm_list_store(2*m-1,g) + | 2 ...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:111:25: + + 99 | > dbl_mb(ss(1)), + | 2 +...... + 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:149:33: +pspw_lmbfgs.F:116:39: - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 ...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:116:55: + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs3.F:80:40: @@ -76791,6 +76843,30 @@ 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_diis.F:78:26: 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) @@ -76807,46 +76883,6 @@ 79 | call ycopy(max_list*max_list,B,1,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_lmbfgs.F:91:36: - - 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) - | 2 -...... - 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:93:40: - - 30 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:111:25: - - 99 | > dbl_mb(ss(1)), - | 2 -...... - 111 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:116:39: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:116:55: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -76988,87 +77024,15 @@ Compiling psp_formatter_input.F... Compiling psp_formatter.F... Compiling psp_stress_formatter.F... -Compiling pawppv1.F... Compiling hghppv1.F... +Compiling pawppv1.F... Compiling HGH_local.F... -Compiling Tesseral.F... Compiling HGH_nonlocal.F... +Compiling Tesseral.F... Compiling kbppv3.F... -Compiling setup_kbpp.f... Compiling kbppv3-stress.F... +Compiling setup_kbpp.f... Compiling kbpp_ray.F... -psp_formatter_input.F:238:36: - - 192 | > mt_int,1,kbpp_number)) - | 2 -...... - 238 | > mt_dbl,1,rlocal)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:79:33: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 79 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:108:58: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:121:27: - - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghppv1.F:359:23: - - 357 | call iwrite(2,psp_type,1) - | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:362:23: - - 360 | call dwrite(2,unita,9) - | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:363:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 363 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:380:41: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 382 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:120:48: 112 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77173,45 +77137,6 @@ 475 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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) kbppv3.F:110:48: 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77260,7 +77185,118 @@ 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:121:27: + + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghppv1.F:359:23: + + 357 | call iwrite(2,psp_type,1) + | 2 + 358 | call iwrite(2,version,1) + 359 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:362:23: + + 360 | call dwrite(2,unita,9) + | 2 + 361 | call cwrite(2,atom,2) + 362 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:363:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 363 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:380:41: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 380 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:382:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 382 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_formatter_input.F:238:36: + + 192 | > mt_int,1,kbpp_number)) + | 2 +...... + 238 | > mt_dbl,1,rlocal)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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) Compiling integrate_kbppv3.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) +psp_stress_formatter.F:79:33: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 79 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +psp_stress_formatter.F:108:58: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbppv3_new.f... Compiling integrate_kbppv3_ray.f... Compiling integrate_stress.F... @@ -77268,7 +77304,9 @@ Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... +Compiling integrate_pawppv1.F... Compiling integrate_kbpp_orb.F... +Compiling integrate_paw_ray.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77300,9 +77338,8 @@ 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_pawppv1.F... -Compiling integrate_paw_ray.F... Compiling kbppv3d.F... +Compiling kbppv3d_stress.F... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -77343,7 +77380,7 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3d_stress.F... +Compiling integrate_kbppv3d.f... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -77367,15 +77404,11 @@ 321 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3d.f... Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... -Compiling integrate_kbppv3e_ray.f... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77515,6 +77548,9 @@ 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^~~~~~~~~ note: 'sc_r_indx' declared here +Compiling integrate_kbppv3e.f... +Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... Compiling integrate_e_stress_ray.F... @@ -77529,18 +77565,17 @@ Making all in makepsi make[5]: Entering 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' -Compiling wvfnc_init.F... Compiling wvfnc_init_input.F... -Compiling wvfnc_expander_input.F... +Compiling wvfnc_init.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 wvfnc_convert_restricted.F... -Compiling v_wvfnc_init.F... Compiling v_wvfnc_init_input.F... -Compiling v_wvfnc_new.F... +Compiling v_wvfnc_init.F... wvfnc_reformat.F:67:19: 66 | call iread(5,version,1) @@ -77571,6 +77606,7 @@ 85 | 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_wvfnc_new.F... wvfnc_reformat.F:122:24: 68 | call dread(5,unita,9) @@ -77587,59 +77623,153 @@ 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.F:56:57: +wvfnc_new.F:169:20: - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 + 168 | call iwrite(6,version,1) + | 2 + 169 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_new.F:172:20: + + 168 | call iwrite(6,version,1) + | 2 ...... - 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_ionize.F:84:19: + 172 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_new.F:199:26: - 83 | call iread(5,version,1) + 170 | call dwrite(6,unita,9) + | 2 +...... + 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_new.F:297:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 297 | call dwrite(6,fz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:299:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 299 | call dwrite(6,fy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:301:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 301 | call dwrite(6,fx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_expander.F:63:19: + + 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: +wvfnc_expander.F:116:24: - 103 | call dwrite(6,unita,9) - | 2 + 77 | call dwrite(6,unita,9) + | 2 ...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),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_init_input.F:244:43: + + 234 | > mt_int,1,nup)) + | 2 +...... + 244 | > mt_int,(4*nup+1),up_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:249:45: + + 234 | > mt_int,1,nup)) + | 2 +...... + 249 | > mt_int,(4*ndown+1),down_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:254:35: + + 234 | > mt_int,1,nup)) + | 2 +...... + 254 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init.F:56:57: + + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init.F:115:20: + + 114 | call iwrite(6,version,1) + | 2 + 115 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_init.F:118:20: + + 114 | call iwrite(6,version,1) + | 2 +...... + 118 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_init.F:141:22: + + 116 | call dwrite(6,unita,9) + | 2 +...... + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_convert_restricted.F:60:19: @@ -77703,105 +77833,51 @@ 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:115:20: - - 114 | call iwrite(6,version,1) - | 2 - 115 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: - - 114 | call iwrite(6,version,1) - | 2 -...... - 118 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: - - 116 | call dwrite(6,unita,9) - | 2 -...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:90:20: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: - - 89 | call iwrite(6,version,1) - | 2 -...... - 93 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: - - 91 | call dwrite(6,unita,9) - | 2 -...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:63:19: +wvfnc_ionize.F:84:19: - 62 | call iread(5,version,1) + 83 | call iread(5,version,1) | 2 - 63 | call iread(5,ngrid,3) + 84 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:66:19: +wvfnc_ionize.F:87:19: - 62 | call iread(5,version,1) + 83 | call iread(5,version,1) | 2 ...... - 66 | call iread(5,ne,2) + 87 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:76:20: +wvfnc_ionize.F:102:20: - 75 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,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_expander.F:79:20: +wvfnc_ionize.F:105:20: - 75 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 ...... - 79 | 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_expander.F:109:23: +wvfnc_ionize.F:128:23: - 64 | call dread(5,unita,9) + 85 | call dread(5,unita,9) | 2 ...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:116:24: +wvfnc_ionize.F:134:26: - 77 | call dwrite(6,unita,9) - | 2 + 103 | call dwrite(6,unita,9) + | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 + 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). v_wvfnc_new.F:60:20: @@ -77826,6 +77902,7 @@ 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)). +Compiling pspw_wannier_input.F... v_wvfnc_init_input.F:154:35: 144 | > mt_int,1,nup)) @@ -77834,86 +77911,37 @@ 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: +v_wvfnc_init.F:46:59: - 168 | call iwrite(6,version,1) + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +v_wvfnc_init.F:90:20: + + 89 | call iwrite(6,version,1) | 2 - 169 | 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_new.F:172:20: +v_wvfnc_init.F:93:20: - 168 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 ...... - 172 | 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_new.F:199:26: +v_wvfnc_init.F:103:22: - 170 | call dwrite(6,unita,9) - | 2 + 91 | call dwrite(6,unita,9) + | 2 ...... - 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_new.F:297:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 297 | call dwrite(6,fz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:299:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 299 | call dwrite(6,fy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:301:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 301 | call dwrite(6,fx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_init_input.F:244:43: - - 234 | > mt_int,1,nup)) - | 2 -...... - 244 | > mt_int,(4*nup+1),up_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:249:45: - - 234 | > mt_int,1,nup)) - | 2 -...... - 249 | > mt_int,(4*ndown+1),down_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:254:35: - - 234 | > mt_int,1,nup)) - | 2 -...... - 254 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling pspw_wannier_input.F... -pspw_wannier_input.F:104:60: - - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 -...... - 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -78024,12 +78052,22 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_wannier_input.F:104:60: + + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 2 +...... + 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling 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... silvestrelli_overlap.F:60:72: 60 | psis = rgrid(1) + n2ft3d @@ -78040,8 +78078,8 @@ 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^~~~~~~~ note: 'rgrid' declared here -Compiling pspw_wannier2.F... -Compiling pspw_translate.F... +Compiling expand_cell.F... +Compiling wvfnc_expand_cell.F... silvestrelli_overlap_old.F:53:72: 53 | psic = rgrid(1) @@ -78052,16 +78090,6 @@ 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^~~~~~~~ note: 'rgrid' declared here -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 pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -78078,9 +78106,15 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling expand_cell.F... -Compiling wvfnc_expand_cell.F... Compiling band_reformat_c_wvfnc.F... +expand_cell.F:51:44: + + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 2 +...... + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -78128,35 +78162,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling makenodefunctions.F... -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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 +78272,37 @@ 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)). +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 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 @@ -78281,20 +78317,20 @@ Compiling cpsd_input.F... Compiling cpmd_input.F... Compiling cpsdv5.F... -Compiling mmsdv1.F... Compiling cpmdv5.F... +Compiling mmsdv1.F... Compiling inner_loop_md.F... -Compiling mm_loop.F... -Compiling psi_lmbda.f... -Compiling psi_lmbda_sic.f... cpsdv5.F:793:2: 793 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] +Compiling mm_loop.F... +Compiling psi_lmbda.f... +Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... -Compiling psi_lmbda3.f... Compiling psi_lmbda2.f... +Compiling psi_lmbda3.f... cpsd_input.F:136:54: 116 | > geometry_optimize) @@ -78319,22 +78355,14 @@ 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi_lmbda3.f:179:20: - - 126 | > tmp(s21),n, - | 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: +cpmd_input.F:172:54: - 129 | > tmp(sa1),n) - | 2 + 155 | > geometry_optimize) + | 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)). + 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)). cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -78351,6 +78379,23 @@ 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)). +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)). +Compiling psi_lmbda_omp.F... cpsdv5.F:998:19: 232 | call ycopy(60,0.0d0,0,E,1) @@ -78367,19 +78412,10 @@ 999 | > dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling psi_lmbda_omp.F... -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... -Compiling pspw_et.F... Compiling dipole_motion.F... +Compiling pspw_et.F... Compiling runsocket.F... Compiling inner_loop.F... runsocket.F:100:42: @@ -78398,14 +78434,6 @@ 148 | call nwpw_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -pspw_et.F:1594:41: - - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 -...... - 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop.F:478:27: 452 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78422,6 +78450,14 @@ 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-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 @@ -78435,12 +78471,12 @@ 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 pspw_gradient.F... +Compiling pspw_energy.F... Compiling pspw_bq_gradient.F... Compiling pspw_stress.F... -Compiling cgoptimize1.F... Compiling cgsdv5.F... +Compiling cgoptimize1.F... Compiling cgmontecarlov1.F... Compiling cgmdv5.F... Compiling mmmdv1.F... @@ -78461,7 +78497,6 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling cgsd_energy.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -78470,49 +78505,42 @@ 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)). -cgoptimize1.F:716:25: +Compiling cgsd_energy.F... +Compiling cgsd_excited.F... +Compiling cgsd_oep_eigenvalues.F... +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: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 732 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_oep_eigenvalues.F... -Compiling cgminimize.F... -Compiling cgsd_excited.F... -cgsdv5.F:712:25: +cgsdv5.F:730:25: 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 712 | > 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... mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -78521,14 +78549,6 @@ 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:715:25: - - 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 715 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mmmdv1.F:729:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -78545,92 +78565,109 @@ 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) -cgmdv5.F:1079:25: +cgmontecarlov1.F:1059:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1079 | > 3,dipole) + 1059 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1082:25: +cgmontecarlov1.F:1069:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1082 | > 3,cdipole) + 1069 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1072:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1092:25: +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 ...... - 1092 | > 9,stress) + 716 | > 3,dipole) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmdv5.F:1095:25: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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 ...... - 1095 | > 6,lstress) + 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:769:27: +cgoptimize1.F:729:25: - 197 | call ycopy(30,0.0d0,0,E,1) - | 2 + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 ...... - 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) - | 1 + 729 | > 9,stress) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1056:25: +cgoptimize1.F:732:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1056 | > 3,dipole) + 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: +Compiling cgminimize2.F... +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 ...... - 1059 | > 3,cdipole) + 1079 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: +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 ...... - 1069 | > 9,stress) + 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) -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) cgsd_energy.F:281:36: @@ -78657,7 +78694,6 @@ 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... @@ -78665,7 +78701,19 @@ Compiling bfgsminimizeABC.F... Compiling bybminimize0.F... Compiling bybminimize.F... +bybminimize.F:270:72: + + 270 | deltae = Enew-Eold + | ^ +Warning: 'enew' may be used uninitialized [-Wmaybe-uninitialized] +bybminimize.F:45:18: + + 45 | real*8 Enew,Eold,alpha + | ^~~~ +note: 'enew' was declared here Compiling bybminimize2.F... +Compiling sdminimize.F... +Compiling nominimize.F... cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then @@ -78676,18 +78724,9 @@ 75 | integer opt_algorithm | ^~~~~~~~~~~~~ note: 'opt_algorithm' was declared here -Compiling sdminimize.F... -Compiling nominimize.F... -bybminimize.F:270:72: - - 270 | deltae = Enew-Eold - | ^ -Warning: 'enew' may be used uninitialized [-Wmaybe-uninitialized] -bybminimize.F:45:18: - - 45 | real*8 Enew,Eold,alpha - | ^~~~ -note: 'enew' was declared here +Compiling md_energy.F... +Compiling kp_structure.F... +Compiling pspw_director.F... cgsdv5.F:651:13: 651 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ @@ -78698,9 +78737,6 @@ 61 | real*8 EV,EVQ,pi,rs | ^~~ note: 'evq' was declared here -Compiling md_energy.F... -Compiling kp_structure.F... -Compiling pspw_director.F... pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -78757,14 +78793,14 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/cgsd' Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/analysis' -Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/analysis' +Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/analysis/APC' Compiling analysis.F... -Compiling orb_pop.F... Compiling orb_pop_kawai.F... +Compiling orb_pop.F... Compiling orb_pop_aorb.F... Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... @@ -78866,8 +78902,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/cell_optimize' Compiling cell_optimize_input.F... -Compiling cell_optimize.F... Compiling update_unitcell.F... +Compiling cell_optimize.F... Compiling pspw_stress_numerical.F... Compiling pspw_force_numerical.F... Compiling force_fd.F... @@ -78912,6 +78948,16 @@ 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)) @@ -78968,16 +79014,6 @@ 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)) @@ -79009,13 +79045,13 @@ 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' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm' +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... -Compiling pspw_springs.F... Compiling pspw_2qmmm.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' +Compiling pspw_springs.F... pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -79124,8 +79160,8 @@ Making all in pspw_Q make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm' Compiling pspw_Q.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpspw.lock @@ -79230,25 +79266,9 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/dplot' Compiling pspw_dplot_input.F... Compiling pspw_dplot.F... -Compiling ELF.F... Compiling pspw_dplot_iteration.F... +Compiling ELF.F... Compiling Ursenbach_smoother.F... -pspw_dplot_input.F:291:42: - - 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) - | 2 -...... - 291 | > mt_dbl,3,x) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -pspw_dplot_input.F:602:57: - - 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) - | 2 -...... - 602 | if (.not.rtdb_put(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ELF.F:84:30: 73 | call D3dB_r_Zero_Ends(1,dbl_mb(dns(1))) @@ -79265,6 +79285,22 @@ 188 | call ycopy(nfft3d,dbl_mb(G_indx(1)),1,dbl_mb(Gx(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_dplot_input.F:291:42: + + 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) + | 2 +...... + 291 | > mt_dbl,3,x) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +pspw_dplot_input.F:602:57: + + 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) + | 2 +...... + 602 | if (.not.rtdb_put(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_dplot.F:698:72: 698 | call pspw_add_core_dng(1.0d0,dbl_mb(rho(1))) @@ -79351,30 +79387,14 @@ Compiling wvfnc_new_lcao_density.F... Compiling lcao_write_matrix.F... Compiling lcao_generate_smatrix.F... -Compiling lcao_generate_vlmatrix.F... Compiling lcao_generate_kematrix.F... -Compiling lcao_generate_vnlmatrix.F... +Compiling lcao_generate_vlmatrix.F... Compiling lcao_generate_vhxcmatrix.F... +Compiling lcao_generate_vnlmatrix.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)). wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) @@ -79416,6 +79436,32 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling lcaov1.F... +lcao_generate_vlmatrix.F:40:72: + + 40 | vpsi = vlr_l(1) + | ^ +Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] +lcao_generate_vlmatrix.F:20:21: + + 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi + | ^~~~~~~~ +note: 'vlr_l' declared here +lcao_generate_vhxcmatrix.F:172:31: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +lcao_generate_vhxcmatrix.F:172:44: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -79447,16 +79493,6 @@ 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-mpich/src/nwpw/pspw/lcao' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw/lcao' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpspw.lock @@ -79474,8 +79510,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/pspw' Making all in paw make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw' -Making all in paw_geometry Compiling task_paw.F... +Making all in paw_geometry make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_geometry' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_geometry' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_geometry' @@ -79502,13 +79538,13 @@ Compiling paw_utils.F... Compiling io_utils.F... Compiling chkerr.F... -Compiling double_factorial.f... Compiling bessel_transform.F... -Compiling paw_gauss_weights.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_gauss_weights.F... +Compiling double_factorial.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] @@ -79766,8 +79802,8 @@ Making all in paw_ovlp make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_ovlp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_ovlp' -Compiling paw_overlap_matrix.F... Compiling paw_ovlp.F... +Compiling paw_overlap_matrix.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_ovlp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_ovlp' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpaw.lock @@ -79793,8 +79829,8 @@ 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_hypergeom1F1.F... +Compiling paw_gamma_function.F... paw_hypergeom1F1.F:12:48: 12 | DOUBLE PRECISION FUNCTION PAW_HYPERGEOM1F1 (N, L, Z) @@ -79839,8 +79875,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_vloc' Compiling paw_energy_vloc_atom.F... -Compiling paw_matrix_vloc.F... Compiling paw_vloc.F... +Compiling paw_matrix_vloc.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_vloc' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpaw.lock @@ -80006,8 +80042,8 @@ Making all in paw_xc make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_xc' 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_xc.F... Compiling paw_dirac_x.F... Compiling paw_gga.F... paw_xc.F:1315:72: @@ -80165,8 +80201,8 @@ Making all in paw_Grsm_list make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_Grsm_list' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/paw_Grsm_list' -Compiling paw_Grsm_list.F... Compiling paw_lmbfgs.F... +Compiling paw_Grsm_list.F... paw_lmbfgs.F:80:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -80464,144 +80500,144 @@ Compiling paw_sd.F... Compiling paw_cpmd.F... Compiling paw_inner_loop.F... -Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... +Compiling paw_inner_loop_md.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)), + 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 + | 2 +...... + 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_inner_loop.F:675:25: + + 376 | > dcpl_mb(dng(1)), | 2 ...... - 722 | > dn_cmp_smooth, - | 1 + 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.F:327:32: +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: @@ -80648,12 +80684,12 @@ Compiling paw_gradient.F... Compiling paw_minimizer.F... Compiling paw_stress.F... -Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... +Compiling paw_cgsd_energy.F... Compiling paw_bfgsminimize.F... +Compiling paw_sdminimize.F... Compiling paw_nominimize.F... Compiling paw_cgsd_noit_energy.F... -Compiling paw_sdminimize.F... paw_minimizer.F:500:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) @@ -80693,8 +80729,24 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/paw/cell_optimize' Compiling paw_stress_numerical.F... Compiling paw_stress_fd.F... -Compiling paw_update_unitcell.F... Compiling paw_cell_optimize.F... +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)) @@ -80751,22 +80803,6 @@ 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) @@ -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: @@ -80806,11 +80842,12 @@ 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)). +Compiling band_energy.F... Compiling task_band.F... Compiling band_noit_energy.F... -Compiling band_energy.F... Compiling band_gradient.F... Compiling band_stress.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/minimizer' band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -80827,19 +80864,18 @@ 86 | value = rtdb_put(rtdb,'band:wcut',mt_dbl,1,wcut) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/minimizer' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band' Compiling band_minimizer.F... Compiling c_cgsd_energy.F... Compiling c_cgsd_noit_energy.F... +Compiling c_cgsd_energy_stress.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_bfgsminimize.F... -Compiling c_bfgsminimizeABC.F... Compiling c_cgminimizeABC.F... +Compiling c_bfgsminimizeABC.F... +Compiling c_bfgsminimize.F... Compiling c_bybminimize0.F... c_cgsd_energy_stress.F:64:19: @@ -80849,8 +80885,6 @@ 64 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling c_bybminimize.F... -Compiling c_bybminimize2.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -80875,6 +80909,10 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_bybminimize.F... +Compiling c_bybminimize2.F... +Compiling c_sdminimize.F... +Compiling c_nominimize.F... c_bybminimize2.F:318:20: 283 | > dbl_mb(rho_in(1)),1, @@ -80883,7 +80921,6 @@ 318 | > dcpl_mb(rho_out(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling c_sdminimize.F... c_bybminimize2.F:319:20: 284 | > dbl_mb(rho_junk(1)),1) @@ -80892,7 +80929,6 @@ 319 | > dcpl_mb(rho_junk(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling c_nominimize.F... band_minimizer.F:652:72: 652 | > 3*nion,dbl_mb(fion(1))) @@ -80915,9 +80951,9 @@ Making all in structure make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/structure' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/structure' -Compiling band_structure.F... -Compiling band_interpolate_structure.F... Compiling band_kp_structure.F... +Compiling band_interpolate_structure.F... +Compiling band_structure.F... Compiling band_fft_structure.F... band_structure.F:693:38: @@ -80987,9 +81023,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/cpsd' Compiling band_sd.F... +Compiling band_inner_loop_md.F... Compiling band_cpmd.F... Compiling band_inner_loop.F... -Compiling band_inner_loop_md.F... band_inner_loop.F:389:72: 389 | > dte) @@ -81216,15 +81252,15 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/kbpp' Compiling cpsp_formatter_auto.F... Compiling borbs_formatter.F... -Compiling kbpp_band_orb.F... Compiling kbpp_band.F... +Compiling kbpp_band_orb.F... Compiling setup_kbpp_band.f... +Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... -Compiling integrate_kbpp_band_local.F... Compiling kbpp_band_ray.F... -Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_local_new.F... +Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band_orb.F:104:48: @@ -81298,7 +81334,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... -Compiling integrate_kbpp_band_stress_local.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -81322,15 +81357,18 @@ 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_ray.F... Compiling integrate_kbpp_band_stress_nonlocal_new.F... Compiling HGH_band_local.F... Compiling HGH_band_nonlocal.F... Compiling Tesseral_band.F... Compiling Spherical_band.F... Compiling hghpp_band.F... +Compiling rkbpp_band.F... +Compiling kbpp_e_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -81379,11 +81417,6 @@ 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 rkbpp_band.F... -Compiling kbpp_e_band.F... -Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling integrate_kbpp_e_band_nonlocal_new.F... -Compiling integrate_kbpp_e_band_local.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -81392,6 +81425,46 @@ 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)). +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) rkbpp_band.F:625:43: 625 | call Parallel_Vector_SumAll(4*ngsize,rho_sc_k) @@ -81447,46 +81520,6 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_e_band.F:405:23: 387 | call dwrite(2,unita,9) @@ -81495,7 +81528,11 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling integrate_kbpp_e_band_nonlocal.F... +Compiling integrate_kbpp_e_band_nonlocal_new.F... +Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... +Compiling integrate_kbpp_e_band_ray.F... rkbpp_band.F:854:72: 854 | return @@ -81506,7 +81543,6 @@ 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... kbpp_e_band_stress.F:117:48: @@ -81517,16 +81553,6 @@ 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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:118:49: 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) @@ -81543,6 +81569,16 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbpp_e_band_stress_local_new.F... +rkbpp_band.F:761:72: + + 761 | f(k)=a*vv*rho(k) + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... @@ -81557,10 +81593,10 @@ Making all in makepsi 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_v_wvfnc_new.F... -Compiling c_wvfnc_new.F... Compiling pspw_reformat_c_wvfnc.F... c_v_wvfnc_new.F:56:20: @@ -81585,68 +81621,6 @@ 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) - | 2 - 58 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:66:19: - - 57 | call iread(5,version,1) - | 2 -...... - 66 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:79:20: - - 78 | call iwrite(6,version,1) - | 2 - 79 | call iwrite(6,dngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:82:20: - - 78 | call iwrite(6,version,1) - | 2 -...... - 82 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:111:23: - - 59 | call dread(5,unita,9) - | 2 -...... - 111 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_expander.F:118:24: - - 80 | call dwrite(6,unita,9) - | 2 -...... - 118 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_expander.F:127:23: - - 59 | call dread(5,unita,9) - | 2 -...... - 127 | call dread(5,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_expander.F:128:24: - - 80 | call dwrite(6,unita,9) - | 2 -...... - 128 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_new.F:188:20: 187 | call iwrite(6,version,1) @@ -81788,6 +81762,68 @@ 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) + | 2 + 58 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_expander.F:66:19: + + 57 | call iread(5,version,1) + | 2 +...... + 66 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_expander.F:79:20: + + 78 | call iwrite(6,version,1) + | 2 + 79 | call iwrite(6,dngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_expander.F:82:20: + + 78 | call iwrite(6,version,1) + | 2 +...... + 82 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_expander.F:111:23: + + 59 | call dread(5,unita,9) + | 2 +...... + 111 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_expander.F:118:24: + + 80 | call dwrite(6,unita,9) + | 2 +...... + 118 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_expander.F:127:23: + + 59 | call dread(5,unita,9) + | 2 +...... + 127 | call dread(5,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_expander.F:128:24: + + 80 | call dwrite(6,unita,9) + | 2 +...... + 128 | call dwrite(6,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_reformat_c_wvfnc.F:53:19: 52 | call iread(5,version,1) @@ -81914,32 +81950,9 @@ Compiling cpsp.F... Compiling cpsp_relativistic.F... Compiling cpsp_projector.F... -Compiling cpsp_stress.F... Compiling c_semicore.F... +Compiling cpsp_stress.F... Compiling c_semicore_force.F... -cpsp_stress.F:587:22: - - 586 | call iread(5,version,1) - | 2 - 587 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp_stress.F:615:49: - - 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -81972,6 +81985,29 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsp_stress.F:587:22: + + 586 | call iread(5,version,1) + | 2 + 587 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsp_stress.F:615:49: + + 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) + | 2 +...... + 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_semicore.F:459:32: + + 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) + | 2 +...... + 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -82541,10 +82577,8 @@ Compiling cpsi_KS.F... Compiling BGrsm.F... Compiling cpsi_spin2.F... -Compiling c_check.F... -Compiling cpsi_read.F... Compiling cpsi_write.F... -Compiling crho_read.F... +Compiling c_check.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -82555,22 +82589,8 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -crho_read.F:87:25: - - 86 | call iread(5,version,1) - | 2 - 87 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_read.F:110:56: - - 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling crho_write.F... +Compiling cpsi_read.F... +Compiling crho_read.F... BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -82587,6 +82607,23 @@ 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +crho_read.F:87:25: + + 86 | call iread(5,version,1) + | 2 + 87 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_read.F:110:56: + + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling crho_write.F... +Compiling cpsi_new.F... cpsi_write.F:108:26: 107 | call iwrite(6,version,1) @@ -82666,6 +82703,15 @@ 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) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_cpsi_read.F... cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -82769,17 +82815,6 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cpsi_new.F... -Compiling v_cpsi_new.F... -crho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_cpsi_read.F... -Compiling v_cpsi_write.F... v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -82819,7 +82854,6 @@ 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... c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -82852,6 +82886,18 @@ 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: @@ -82868,16 +82914,6 @@ 101 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_geodesic.F: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 cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -83145,8 +83181,8 @@ Making all in Grsm_list make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/lib/Grsm_list' -Compiling band_Grsm_list.F... Compiling band_lmbfgs.F... +Compiling band_Grsm_list.F... band_lmbfgs.F:86:32: 30 | call yscal(ngras,(-1.0d0),g,1) @@ -83336,11 +83372,10 @@ Making all in analysis make[5]: 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/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' Compiling band_analysis.F... Compiling orb_pop_borb.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/analysis/APC' band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -83365,6 +83400,7 @@ 333 | call K1dB_Vector_SumAll(2*36*nion*nemax,dcpl_mb(a(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +make[7]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/band/analysis/APC' band_analysis.F:341:63: 341 | WRITE(luout,1510) N,SPN(SPIN),dbl_mb(sum_shift+N-1), @@ -83413,9 +83449,9 @@ 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' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... Compiling task_ofpw.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw/minimizer' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/nwpw/ofpw' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... @@ -83476,8 +83512,8 @@ Making all in cpsd 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 inner_loop_ofpw.F... +Compiling ofpwsd.F... Compiling chi_lmbda.f... inner_loop_ofpw.F:160:32: @@ -83533,9 +83569,55 @@ 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_read.F... -Compiling chi_new.F... Compiling chi_write.F... +Compiling chi_new.F... Compiling chi_expander.F... +chi_read.F:73:22: + + 72 | call iread(5,version,1) + | 2 + 73 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:76:22: + + 72 | call iread(5,version,1) + | 2 +...... + 76 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:84:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 83 | msglen = 3 + 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:90:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_write.F:86:23: + + 85 | call iwrite(6,version,1) + | 2 + 86 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_write.F:89:23: + + 85 | call iwrite(6,version,1) + | 2 +...... + 89 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) @@ -83582,52 +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_write.F:86:23: - - 85 | call iwrite(6,version,1) - | 2 - 86 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_write.F:89:23: - - 85 | call iwrite(6,version,1) - | 2 -...... - 89 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) 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 @@ -83746,25 +83782,42 @@ Making all in fftpack make[5]: Entering 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' -Compiling dcfftb.F... Compiling scfftb.F... -Compiling dcffti.F... -Compiling scfftf.F... +Compiling dcfftb.F... Compiling dcfftf.F... +Compiling scfftf.F... Compiling dcftb1.F... +Compiling dcffti.F... Compiling scffti.F... Compiling scftb1.F... -Compiling dcftf1.F... Compiling scftf1.F... Compiling scfti1.F... -Compiling dcfti1.F... +Compiling dcftf1.F... Compiling dpssb.F... +Compiling dcfti1.F... Compiling spssb.F... Compiling dpssb2.F... Compiling spssb2.F... Compiling dpssb3.F... Compiling spssb3.F... -Compiling spssb4.F... +dcfti1.F:19:72: + + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:19: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^~~~ +note: 'ntry' was declared here +dpssb3.F:46:41: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -83781,14 +83834,6 @@ 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) -dpssb3.F:46:41: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb3.F:47:43: 33 | do 103 i=2,ido,2 @@ -83813,16 +83858,6 @@ 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) -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 scfti1.F:14:72: 14 | 103 ntry = ntry+2 @@ -83834,121 +83869,122 @@ | ^~~~ note: 'ntry' was declared here Compiling dpssb4.F... +Compiling spssb4.F... Compiling dpssb5.F... -dpssb5.F:81:43: +Compiling spssb5.F... +dpssb4.F:51:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:82:41: +dpssb4.F:52:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:83:43: +dpssb4.F:53:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:84:41: +dpssb4.F:54:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:85:43: +dpssb4.F:55:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 + 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:86:41: +dpssb4.F:56:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 + 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:87:43: +Compiling dpssf.F... +dpssb5.F:81:43: 54 | do 103 i=2,ido,2 | 2 ...... - 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 + 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:88:41: +dpssb5.F:82:41: 54 | do 103 i=2,ido,2 | 2 ...... - 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 + 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:51:43: +dpssb5.F:83:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 + 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:52:41: +dpssb5.F:84:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 + 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:53:43: +dpssb5.F:85:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 + 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:54:41: +dpssb5.F:86:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 + 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:55:43: +dpssb5.F:87:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 + 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:56:41: +dpssb5.F:88:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 + 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssb5.F... -Compiling dpssf.F... Compiling spssf.F... Compiling dpssf2.F... dpssf2.F:25:41: @@ -84004,6 +84040,8 @@ Compiling spssf3.F... Compiling dpssf4.F... Compiling spssf4.F... +Compiling dpssf5.F... +Compiling spssf5.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -84052,7 +84090,6 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf5.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -84117,7 +84154,6 @@ 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf5.F... Compiling drfftb.F... Compiling srfftb.F... Compiling drfftf.F... @@ -84131,16 +84167,6 @@ 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 dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -84159,7 +84185,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradb2.F... Compiling dradb3.F... -Compiling sradb3.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -84168,6 +84193,7 @@ 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb3.F... dradb3.F:47:46: 33 | do i = 1, ((ido - 1)/2) @@ -84193,10 +84219,20 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradb4.F... -Compiling dradb5.F... +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] Compiling sradb4.F... -Compiling sradb5.F... +srfti1.F:14:7: + + 14 | 102 ntry = ntryh(j) + | ^~~~ +note: 'ntry' was declared here +Compiling dradb5.F... Compiling dradbg.F... +Compiling sradb5.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -84245,8 +84281,6 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradbg.F... -Compiling dradf2.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -84279,6 +84313,7 @@ 74 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradbg.F... dradb5.F:75:44: 44 | do i = 1, ((ido - 1)/2) @@ -84311,10 +84346,9 @@ 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... Compiling sradf2.F... Compiling dradf3.F... -Compiling sradf3.F... -Compiling dradf4.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -84337,6 +84371,7 @@ 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf3.F... dradf3.F:33:46: 31 | do i = 1, ((ido - 1)/2) @@ -84361,6 +84396,7 @@ 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradf4.F... Compiling sradf4.F... dradf4.F:36:44: @@ -84490,29 +84526,29 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/fft/pfft1.0/pfft' Compiling blktrn.F... Compiling drain.F... -Compiling mapchk.F... Compiling fillup.F... Compiling mapfil.F... +Compiling mapchk.F... Compiling prlst2.F... Compiling xstop.F... Compiling pairup.F... -Compiling gexit.F... +Compiling lstcnt.F... Compiling igdiff.F... +Compiling gexit.F... Compiling lstind.F... -Compiling lstcnt.F... Compiling pfft.F... Compiling pfft3d.F... -Compiling prfft.F... Compiling prfft3.F... +Compiling prfft.F... Compiling prffti.F... Compiling chk3d.F... Compiling mfftc1.F... Compiling mfftr1.F... -Compiling mcfftr.F... Compiling mrfftr.F... -Compiling pfft1.F... +Compiling mcfftr.F... Compiling pfft1i.F... Compiling wrkspc2.F... +Compiling pfft1.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/fft/pfft1.0/pfft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/fft/pfft1.0/pfft' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libpfft.lock @@ -84556,21 +84592,26 @@ Making libraries in analyz make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/analyz' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/analyz' -Compiling ana_atrad.F... Compiling ana_angle.F... +Compiling ana_atrad.F... Compiling ana_bond.F... -Compiling ana_chgdst.F... Compiling ana_data.F... -Compiling ana_define.F... +Compiling ana_chgdst.F... Compiling ana_diel.F... +Compiling ana_define.F... Compiling ana_esppt.F... Compiling ana_finish.F... Compiling ana_groups.F... -Compiling ana_hbond.F... Compiling ana_index.F... +Compiling ana_hbond.F... Compiling ana_init.F... Compiling ana_inirms.F... Compiling ana_initx.F... +Compiling ana_input.F... +Compiling ana_pltgrd.F... +Compiling ana_rama.F... +Compiling ana_rdhdr.F... +Compiling ana_rdf.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -84586,20 +84627,9 @@ 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ana_input.F... -Compiling ana_pltgrd.F... -Compiling ana_rama.F... -Compiling ana_rdhdr.F... -Compiling ana_rdf.F... Compiling ana_rdfram.F... Compiling ana_rdref.F... -ana_rdfram.F:194:29: - - 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ana_rdtop.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -84608,20 +84638,15 @@ 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... -Compiling ana_rtdbin.F... -ana_rdtop.F:165:29: +ana_rdfram.F:194:29: - 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) + 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) | 2 - 164 | if(ltop) then - 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling ana_select.F... -Compiling ana_sizref.F... +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ana_rmsdev.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -84632,8 +84657,22 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^~~~ note: 'timf' was declared here +Compiling ana_rtdbin.F... +ana_rdtop.F:165:29: + + 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 164 | if(ltop) then + 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling ana_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) @@ -84641,12 +84680,10 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_torsion.F... -Compiling ana_wtfram.F... -Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... Compiling ana_xaver.F... +Compiling ana_covar.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -84662,7 +84699,6 @@ 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ana_covar.F... Compiling analyz.F... ana_groups.F:431:72: @@ -84739,10 +84775,10 @@ Compiling nwmd.F... Compiling md_start.F... Compiling md_input.F... -Compiling md_finish.F... Compiling md_main.F... -Compiling prp_main.F... Compiling prp_init.F... +Compiling md_finish.F... +Compiling prp_main.F... md_input.F:1849:52: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) @@ -84939,8 +84975,8 @@ Compiling cf_d.F... Compiling cf_fp.F... Compiling cf_f.F... -Compiling cf_forces.F... Compiling cf_finish.F... +Compiling cf_forces.F... Compiling cf_forcep.F... Compiling cf_hopping.F... Compiling cf_induce.F... @@ -84951,6 +84987,7 @@ Compiling cf_pbc.F... Compiling cf_rdgeom.F... Compiling cf_shake.F... +Compiling cf_grid.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) @@ -84959,9 +84996,23 @@ 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling cf_grid.F... Compiling cf_rdtop.F... -Compiling cf_uhop.F... +cf_rdtop.F:356:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 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) cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -84986,25 +85037,40 @@ 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_rdtop.F:356:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_rdtop.F:472:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 472 | call ga_brdcst(mcf_69,iffld,numbi,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cf_uhop.F... Compiling pme_init.F... Compiling pme_fft.F... Compiling pme_grid.F... +cf_init.F:2133:72: + + 2133 | rlam(1)=one-rlam(1) + | ^ +Warning: 'rlam' may be used uninitialized [-Wmaybe-uninitialized] +cf_init.F:2109:22: + + 2109 | real*8 tlam(3),rlam(3),slam(3) + | ^~~~~~~ +note: 'rlam' declared here +cf_init.F:2134:72: + + 2134 | rlam(2)=one-rlam(2) + | ^ +Warning: 'rlam' may be used uninitialized [-Wmaybe-uninitialized] +cf_init.F:2109:22: + + 2109 | real*8 tlam(3),rlam(3),slam(3) + | ^~~~~~~ +note: 'rlam' declared here +cf_init.F:2135:72: + + 2135 | rlam(3)=one-rlam(3) + | ^ +Warning: 'rlam' may be used uninitialized [-Wmaybe-uninitialized] +cf_init.F:2109:22: + + 2109 | real*8 tlam(3),rlam(3),slam(3) + | ^~~~~~~ +note: 'rlam' declared here pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) @@ -85037,36 +85103,6 @@ 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_init.F:2133:72: - - 2133 | rlam(1)=one-rlam(1) - | ^ -Warning: 'rlam' may be used uninitialized [-Wmaybe-uninitialized] -cf_init.F:2109:22: - - 2109 | real*8 tlam(3),rlam(3),slam(3) - | ^~~~~~~ -note: 'rlam' declared here -cf_init.F:2134:72: - - 2134 | rlam(2)=one-rlam(2) - | ^ -Warning: 'rlam' may be used uninitialized [-Wmaybe-uninitialized] -cf_init.F:2109:22: - - 2109 | real*8 tlam(3),rlam(3),slam(3) - | ^~~~~~~ -note: 'rlam' declared here -cf_init.F:2135:72: - - 2135 | rlam(3)=one-rlam(3) - | ^ -Warning: 'rlam' may be used uninitialized [-Wmaybe-uninitialized] -cf_init.F:2109:22: - - 2109 | real*8 tlam(3),rlam(3),slam(3) - | ^~~~~~~ -note: 'rlam' declared here cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -85454,50 +85490,47 @@ Compiling potset_nwchem.F... Compiling trans.F... Compiling tranf.F... -Compiling rotx.F... Compiling drdy_center.F... +Compiling rotx.F... Compiling moiten.F... -Compiling rotmat.F... Compiling pot2.F... +Compiling rotmat.F... Compiling rotg.F... Compiling rotf.F... Compiling restor.F... Compiling drdy_nwc_get.F... -Compiling react2.F... Compiling saddle.F... +Compiling react2.F... Compiling setpth.F... Compiling diagf.F... Compiling pmlqsp.F... -drdy_nwc_get.F:24:55: - - 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) - | 2 -...... - 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling pmclqa.F... -Compiling mxlneq.F... setpth.F:33:10: 33 | if (u0(ilrg,1)*dir .lt. 0.0d00) then | ^ Warning: 'ilrg' may be used uninitialized [-Wmaybe-uninitialized] -Compiling path.F... setpth.F:12:22: 12 | Integer i,ierr,ilrg | ^~~~ note: 'ilrg' was declared here +Compiling mxlneq.F... +Compiling pmclqa.F... +Compiling path.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 path2.F... Compiling pot1.F... Compiling euler.F... Compiling pmlqa.F... -Compiling dsdt.F... Compiling rsp.F... -Compiling pmcube.F... -Compiling fdiag.F... -Compiling potsp.F... +Compiling dsdt.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) @@ -85508,8 +85541,11 @@ 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm | ^~~~~ note: 'slast' was declared here -Compiling projct.F... +Compiling pmcube.F... +Compiling fdiag.F... +Compiling potsp.F... Compiling pythag.F... +Compiling projct.F... Compiling getstr.F... Compiling io.F... Compiling sumout.F... @@ -85632,23 +85668,15 @@ Compiling qmmm.F... Compiling task_qmmm_gradient.F... Compiling mm_interface.F... +Compiling qmmm_lbfgsb.F... Compiling qmmm_link.F... Compiling qmmm_data.F... -Compiling qmmm_lbfgsb.F... -Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... +Compiling qmmm_utils.F... Compiling qmmm_main.F... 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))) @@ -85662,6 +85690,22 @@ 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_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_cons.F... qmmm_bq.F:66:34: @@ -85694,6 +85738,23 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling qmmm_geom.F... Compiling qmmm_bq_data.F... +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)). task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -85702,7 +85763,6 @@ 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 task_qmmm_optimize.F... task_qmmm_gradient.F:817:25: 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) @@ -85719,16 +85779,9 @@ 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 task_qmmm_dynamics.F... Compiling qmmm_output.F... +Compiling mm_utils.F... qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) @@ -85745,14 +85798,6 @@ 605 | > mt_dbl,n,dbl_mb(i_epot))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmmm_output.F:70:43: - - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 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:110:28: 102 | > mt_int,1,nregion)) @@ -85769,20 +85814,11 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_cons.F:230:28: - - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 -...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_dynamics.F:152:16: 152 | logical status | ^~~~~~ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling mm_utils.F... qmmm_esp.F:316:19: 316 | if(ofile.and.ga_nodeid().eq.0) then @@ -85793,58 +85829,108 @@ 272 | logical ofile | ^~~~~ note: 'ofile' was declared here -task_qmmm_optimize.F:173:32: +qmmm_output.F:70:43: - 166 | > mt_dbl,1,etol)) - | 2 + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 ...... - 173 | > mt_int,1,nregion)) - | 1 + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_optimize.F:687:28: +Compiling qmmm_input.F... +Compiling qmmm_pes.F... +qmmm_esp.F:436:19: - 166 | > mt_dbl,1,etol)) - | 2 + 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 +task_qmmm_energy.F:1671:72: + + 1671 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1524:6: + + 1524 | function task_qmmm_energy_pes(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here +qmmm_input.F:550:44: + + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 ...... - 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: + 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: - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 ...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_energy.F:1051:32: + 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: - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +qmmm_geom.F:709:28: + + 709 | > 0, + | 1 +Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) +qmmm_geom.F:82:34: + + 82 | > mt_int,1,nregion)) + | 1 ...... - 1051 | > 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)). -task_qmmm_energy.F:604:54: +qmmm_geom.F:269:39: - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 + 269 | call ga_brdcst(msg_qmmm_misc, ofile, + | 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_cons.F:385:72: + 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: - 385 | log_mb(i_maps+i-1) = flag - | ^ -Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_cons.F:338:15: + 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: - 338 | logical flag - | ^~~~ -note: 'flag' was declared here -Compiling qmmm_input.F... -Compiling qmmm_pes.F... + 1091 | + call errquit('qmmm: Failed to print geometry',0) + | 1 +Warning: Missing actual argument for argument '_formal_4' at (1) +qmmm_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_property.F... +qmmm_cons.F:230:28: + + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 +...... + 230 | + mt_int,nr,int_mb(i_ires))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -86008,57 +86094,62 @@ 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_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: +task_qmmm_optimize.F:173:32: - 388 | logical ofile - | ^~~~~ -note: 'ofile' was declared here -Compiling qmmm_property.F... -qmmm_pes.F:112:28: + 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: - 104 | + 1,ncycles)) - | 2 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 112 | + 2,rb)) + 687 | + 2,rb)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_input.F:550:44: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_optimize.F:608:58: - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 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: + 767 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling task_qmmm_fep.F... +task_qmmm_energy.F:1420:72: - 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: + 1420 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1273:6: - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -task_qmmm_optimize.F:654:16: + 1273 | function task_qmmm_energy_pes0(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here +qmmm_pes.F:24:16: - 654 | logical status + 24 | logical status | ^~~~~~ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling task_qmmm_fep.F... -qmmm_pes.F:24:16: +Compiling task_qmmm_abc.F... +task_qmmm_optimize.F:654:16: - 24 | logical status + 654 | logical status | ^~~~~~ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_cons.F:385:72: + + 385 | log_mb(i_maps+i-1) = flag + | ^ +Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_cons.F:338:15: + + 338 | logical flag + | ^~~~ +note: 'flag' was declared here task_qmmm_optimize.F:422:72: 422 | return @@ -86069,75 +86160,6 @@ 365 | logical status | ^~~~~~ note: 'status' was declared here -Compiling task_qmmm_abc.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) -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_abc.F:355:34: - - 250 | > mt_dbl,1,eref)) then - | 2 -...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:369:62: - - 268 | > mt_dbl,1,eref)) - | 2 -...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:119:11: - - 119 | > fn, - | 1 -...... - 295 | call ga_brdcst(msg_qmmm_misc,ostatus, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -86170,21 +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) +task_qmmm_abc.F:355:34: + + 250 | > mt_dbl,1,eref)) then + | 2 +...... + 355 | $ mt_log,1,oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:369:62: + + 268 | > mt_dbl,1,eref)) + | 2 +...... + 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:119:11: + + 119 | > fn, + | 1 +...... + 295 | call ga_brdcst(msg_qmmm_misc,ostatus, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_abc.F:457:15: 457 | logical ostatus | ^~~~~~~ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] -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 @@ -86280,24 +86316,16 @@ 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_start.F... -Compiling qmd_main.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_gradient.F:43:51: - - 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) - | 2 - 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) - 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_driver.F:136:55: 133 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -86306,14 +86334,6 @@ 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)). qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -86323,6 +86343,14 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling qmd_write_trj.F... +qmd_init.F:86:55: + + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -86331,7 +86359,6 @@ 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmd_write_rst.F... qmd_input.F:406:52: 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then @@ -86340,6 +86367,15 @@ 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmd_gradient.F:43:51: + + 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) + | 2 + 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) + 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling qmd_write_rst.F... Compiling qmd_ran1.F... Compiling qmd_gasdev.F... Compiling qmd_randomize.F... @@ -86349,8 +86385,8 @@ Compiling qmd_gamdev.F... Compiling qmd_sumno.F... Compiling qmd_fix_momentum.F... -Compiling qmd_cavity.F... Compiling qmd_freeze_inactive.F... +Compiling qmd_cavity.F... Compiling qmd_energy.F... Compiling qmd_coup.F... Compiling qmd_move_civecs.F... @@ -86359,6 +86395,7 @@ Compiling qmd_tddft_enmo.F... Compiling qmd_namd_init.F... Compiling qmd_namd_input.F... +Compiling qmd_set_den.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -86383,7 +86420,8 @@ 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmd_set_den.F... +Compiling qmd_coords_vels.F... +Compiling qmd_civecs_read.F... qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -86392,6 +86430,7 @@ 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_property.F... qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -86400,9 +86439,6 @@ 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_coords_vels.F... -Compiling qmd_civecs_read.F... -Compiling qmd_property.F... Compiling qmd_ext.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/qmd' @@ -86423,9 +86459,9 @@ Compiling et_2e.F... Compiling et_movecs_read.F... Compiling et_vectors_inp.F... -Compiling et_fock.F... Compiling et_dens_prod.F... Compiling et_omega2_mult.F... +Compiling et_fock.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -86434,14 +86470,6 @@ 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -et_calc.F:632:53: - - 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then - | 2 -...... - 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). et_movecs_read.F:106:43: 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -86450,6 +86478,14 @@ 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +et_calc.F:632:53: + + 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then + | 2 +...... + 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/etrans' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libetrans.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o @@ -86461,13 +86497,13 @@ Making libraries in tce make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce' (standard_in) 1: syntax error -Compiling tce_init.F... Compiling tce_input.F... Compiling tce_energy.F... +Compiling tce_init.F... Compiling tce_energy_fragment.F... Making all in include -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/include' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce' (standard_in) 1: syntax error tce_energy_fragment.F:70:56: @@ -86687,15 +86723,15 @@ 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_ao1e.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: @@ -86720,14 +86756,10 @@ Compiling get_block.F... Compiling put_block.F... Compiling add_block.F... -Compiling tce_tidy.F... Compiling sf_test.F... +Compiling tce_tidy.F... Compiling hbar.F... -get_block.F:21:17: - - 21 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_mo2e.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -86738,13 +86770,17 @@ 21 | integer i,j | ^ note: 'j' was declared here -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] add_block.F:29:17: 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... Compiling tce_guess_t1.F... @@ -86758,20 +86794,6 @@ Compiling tce_residual_t4.F... Compiling ma_pack.F... 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 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' -Compiling copyfile.F... -Compiling ddotfile.F... -Compiling daxfile.F... -Compiling daxpyfile.F... -Compiling dscalfile.F... -Compiling tce_aod1.F... -Compiling tce_nud1.F... -Compiling tce_mod1.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -86782,9 +86804,23 @@ 68 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here +Compiling ma_print_compact.F... +Compiling ma_scale.F... +Compiling copyfile.F... +Compiling ddotfile.F... +Compiling daxfile.F... +Compiling daxpyfile.F... +Compiling dscalfile.F... +Compiling tce_aod1.F... +Compiling tce_nud1.F... +Compiling tce_mod1.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... +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_mod1_offset_new.F... Compiling tce_eom_init.F... tce_mod1_new.F:173:24: @@ -86807,7 +86843,6 @@ Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... @@ -86820,9 +86855,10 @@ Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... -Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... +Compiling tce_cholesky.F... 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 @@ -86832,17 +86868,19 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling e2_offset_2_offset.F... -Compiling tce_ao2e_cholesky_4d.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_trans.F... -Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... +Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' +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) @@ -86903,7 +86941,6 @@ 59 | integer key_ix,nkey,first_h,second_h | ^~~~~~~~ note: 'second_h' was declared here -Compiling tce_restart.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -86954,68 +86991,6 @@ 21 | INTEGER size_last | ^~~~~~~~~ note: 'size_last' was declared here -Compiling tce_diis.F... -tce_mo2e_zones_4a_disk_ga.F:574:72: - - 574 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga.F:78:30: - - 78 | integer imaxp12,istart,ibuba,sumx - | ^~~~~ -note: 'ibuba' was declared here -tce_mo2e_offset_intorb.F:597:72: - - 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a - | ^ -Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:23: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g1a' was declared here -tce_mo2e_offset_intorb.F:598:72: - - 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop - | ^ -Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:27: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g2a' was declared here -tce_mo2e_offset_intorb.F:595:72: - - 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop - | ^ -Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:15: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g3a' was declared here -tce_mo2e_offset_intorb.F:596:72: - - 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a - | ^ -Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:19: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^~~ -note: 'g4a' was declared here -tce_mo2e_offset_intorb.F:594:72: - - 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last - | ^ -Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:471:15: - - 471 | INTEGER size_last - | ^~~~~~~~~ -note: 'size_last' was declared here -Compiling tce_restart_triples.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87076,10 +87051,69 @@ 45 | integer key_ix,nkey,first_h,second_h | ^~~~~~~~ note: 'second_h' was declared here -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... +tce_mo2e_offset_intorb.F:597:72: + + 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a + | ^ +Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:23: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g1a' was declared here +tce_mo2e_offset_intorb.F:598:72: + + 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop + | ^ +Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:27: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g2a' was declared here +tce_mo2e_offset_intorb.F:595:72: + + 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop + | ^ +Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:15: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g3a' was declared here +tce_mo2e_offset_intorb.F:596:72: + + 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a + | ^ +Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:19: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^~~ +note: 'g4a' was declared here +tce_mo2e_offset_intorb.F:594:72: + + 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last + | ^ +Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:471:15: + + 471 | INTEGER size_last + | ^~~~~~~~~ +note: 'size_last' was declared here Compiling tce_restart_quadruples.F... -Compiling tce_diis_tidy.F... +Compiling tce_dens_hh_offset.F... +tce_mo2e_zones_4a_disk_ga.F:574:72: + + 574 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga.F:78:30: + + 78 | integer imaxp12,istart,ibuba,sumx + | ^~~~~ +note: 'ibuba' was declared here +Compiling tce_dens_hp_offset.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -87090,40 +87124,44 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... -Compiling tce_jacobi_t1.F... Compiling tce_dens_pp_offset.F... -Compiling tce_jacobi_t2.F... Compiling tce_dens_ph_offset.F... -Compiling get_mo_rdm_hh.F... +Compiling tce_diis.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... +Compiling tce_jacobi_t2.F... Compiling tce_jacobi_t3.F... +Compiling get_mo_rdm_hh.F... +Compiling get_mo_rdm_hp.F... Compiling tce_jacobi_t4.F... +Compiling get_mo_rdm_ph.F... Compiling tce_jacobi_l1.F... -Compiling get_mo_rdm_hp.F... Compiling tce_jacobi_l2.F... -Compiling get_mo_rdm_ph.F... -Compiling tce_jacobi_l3.F... Compiling get_mo_rdm_pp.F... +Compiling tce_jacobi_l3.F... Compiling tce_jacobi_l4.F... Compiling ao_rdm_write.F... -Compiling tce_prop_start.F... -Compiling tce_property.F... Compiling tce_jacobi_x1.F... +Compiling tce_prop_start.F... Compiling tce_jacobi_x2.F... +Compiling tce_property.F... +Compiling tce_jacobi_x3.F... Compiling tce_diagnose_t1.F... Compiling tce_fourindex_driver.F... -Compiling tce_jacobi_x3.F... Compiling tce_jacobi_x4.F... Compiling tce_jacobi_y1.F... -Compiling tce_fock_create.F... Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... +Compiling tce_fock_create.F... Compiling tce_multipole_create.F... -Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_y3.F... Compiling tce_reference_check.F... -Compiling tce_fourindex_cleanup.F... +Compiling tce_jacobi_y4.F... Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.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 @@ -87132,9 +87170,7 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_jacobi_x3a.F... Compiling tce_fock_destroy.F... -Compiling t2_2_y2.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... @@ -87143,18 +87179,18 @@ Compiling tce_create_x1.F... Compiling tce_create_x2.F... Compiling tce_create_x3.F... -Compiling tce_create_y1.F... Compiling tce_create_x4.F... +Compiling tce_create_y1.F... Compiling tce_create_y2.F... Compiling tce_create_y3.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... -Compiling tce_clone_x4.F... Compiling tce_clone_x3.F... +Compiling tce_clone_x4.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis' Compiling tce_clone_y1.F... Compiling tce_clone_y2.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_y3.F... Compiling tce_clone_y4.F... @@ -87162,8 +87198,8 @@ Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... Compiling tce_t4_offset_new.F... -Compiling tce_x2_offset_new.F... Compiling tce_x1_offset_new.F... +Compiling tce_x2_offset_new.F... Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... Compiling tce_y1_offset_new.F... @@ -87194,6 +87230,8 @@ 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 @@ -87210,7 +87248,6 @@ 121 | if (.not.rtdb_get(rtdb,'dft:ipol',mt_int,1,ipol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tce_ao2e_disk.F... tce_init_new.F:201:54: 191 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) @@ -87243,9 +87280,11 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_mo2e_disk.F... Compiling tce_mo2e_disk_2eorb.F... Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -87258,13 +87297,6 @@ note: 'nblocks_a' 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_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' tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -87275,7 +87307,15 @@ 42 | logical rohf | ^~~~ note: 'rohf' was declared here -Compiling tce_mo2e_incore_2eorb_split.F... +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... +Compiling tce_mo2e_2emet3_n5.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -87286,11 +87326,6 @@ 686 | integer nblocks_a,nblocks_ia | ^~~~~~~~~ note: 'nblocks_a' was declared here -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' -Compiling tce_mo2e_2emet3_n5.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -87301,7 +87336,26 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_mo2e_2emet4.F... +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: + + 261 | if(size_4af.le.size_max2) then + | ^ +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 tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -87322,6 +87376,7 @@ 96 | integer key_4af,offset_4af,size_4af | ^~~~~~~~ note: 'size_4af' was declared here +Compiling tce_mo2e_2emet4.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -87332,26 +87387,28 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/diis2' +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... tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -87362,28 +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 tce_mo2e_2emet4_n5.F... -Compiling tce_diis2.F... Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... tce_mo2e_2emet4_n5.F:578:72: @@ -87396,31 +87431,16 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_jacobi_tr1.F... -Compiling tce_jacobi_tr2.F... -Compiling tce_jacobi_tr3.F... Compiling cc2_energy.F... -Compiling tce_jacobi_tr4.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... -Compiling tce_jacobi_lr1.F... -Compiling tce_jacobi_lr2.F... Compiling ccsd_qr_beta.F... -Compiling tce_jacobi_lr3.F... +Compiling tce_diis2.F... +Compiling tce_jacobi_tr1.F... Compiling tce_dgeev.F... -Compiling tce_jacobi_lr4.F... -tce_dgeev.F:402:72: - - 402 | WORK( 1 ) = MAXWRK - | ^ -Warning: 'maxwrk' may be used uninitialized [-Wmaybe-uninitialized] -tce_dgeev.F:124:32: - - 124 | $ MAXB, MAXWRK, MINWRK, NOUT - | ^~~~~~ -note: 'maxwrk' was declared here -Compiling tce_schmidt.F... Compiling tensor_read_write.F... +Compiling tce_schmidt.F... +Compiling tce_jacobi_tr2.F... Compiling tce_diis_act.F... tensor_read_write.F:129:39: @@ -87438,15 +87458,38 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_jacobi_tr3.F... +tce_dgeev.F:402:72: + + 402 | WORK( 1 ) = MAXWRK + | ^ +Warning: 'maxwrk' may be used uninitialized [-Wmaybe-uninitialized] +tce_dgeev.F:124:32: + + 124 | $ MAXB, MAXWRK, MINWRK, NOUT + | ^~~~~~ +note: 'maxwrk' was declared here Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_jacobi_tr4.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_jacobi_lr1.F... Compiling tce_t2a_offset.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_x2a_offset.F... +Compiling tce_jacobi_lr2.F... +Compiling tce_jacobi_lr3.F... Compiling new_ga4ind_N5.F... +Compiling tce_jacobi_lr4.F... Compiling new4ind_N5_osu.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... +Compiling ma_transpose.F... +new_ga4ind_N5.F:2049:39: + + 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + | 1 +Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -87457,13 +87500,8 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -new_ga4ind_N5.F:2049:39: - - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -Compiling tce_eom_xguess.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' tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba @@ -87474,36 +87512,34 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -Compiling tce_eom_yguess.F... -Compiling ma_transpose.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_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_N5.F:700:72: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - 700 | key_end(i)=ibuba + 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:30: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:30: - 86 | integer imaxp12,istart,ibuba,sumx + 91 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_chop_N5.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_chop_N5.F:91:30: +tce_mo2e_zones_4a_disk_ga_N5.F:86:30: - 91 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^~~~~ note: 'ibuba' was declared here +Got lock on /build/reproducible-path/nwchem-7.3.1/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' Compiling tce_gradient.F... Compiling ccsd_energy.F... @@ -87516,7 +87552,6 @@ Compiling ccsd_2pdm_hhhh_mo.F... Compiling ccsd_2pdm_hhhp_mo.F... Compiling ccsd_2pdm_hhpp_mo.F... -Compiling ccsd_2pdm_hphh_mo.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87533,16 +87568,17 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_2pdm_hphh_mo.F... Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... Compiling ccsd_2pdm_pphp_mo.F... Compiling ccsd_2pdm_pppp_mo.F... Compiling zvec_x_a_a.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce' Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce' Compiling zvec_x_a_c_b.F... Compiling zvec_x_a_d.F... Compiling zvec_x_a_e_a.F... @@ -87561,14 +87597,14 @@ Compiling zvec_x_b_f.F... Compiling zvec_x_c_a.F... Compiling zvec_x_c_b.F... -Compiling ccsd_zvec.F... Compiling wdm_hh_mo_a.F... +Compiling ccsd_zvec.F... Compiling wdm_hh_mo_b_a_a.F... Compiling wdm_hh_mo_b_a_b.F... Compiling wdm_hh_mo_b_b_a.F... Compiling wdm_hh_mo_b_b_b.F... -Compiling wdm_hh_mo_c_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... @@ -87634,16 +87670,14 @@ Compiling btrans1.F... Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... -Compiling tce_grad_force.F... Compiling tce_grad1.F... +Compiling tce_grad_force.F... Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... Compiling btrans2.F... Compiling eomccsd_energy.F... Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... -Compiling eomccsd_1pdm_hh_mo.F... -Compiling eomccsd_1pdm_pp_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -87652,6 +87686,8 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling eomccsd_1pdm_hh_mo.F... +Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... Compiling eomccsd_2pdm_hhhp_mo.F... @@ -87682,14 +87718,14 @@ 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_e.F... -Compiling cc2_t1.F... Compiling ccsd_t1.F... Compiling ccsd_t2.F... +Compiling cc2_t1.F... Compiling cc2_t2.F... Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... -Compiling ccsd_1prdm_hp.F... Compiling ccsd_1prdm_ph.F... +Compiling ccsd_1prdm_hp.F... Compiling ccsd_1prdm_pp.F... Compiling icsd_t2.F... Compiling icsd_t1.F... @@ -87731,16 +87767,16 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/eomccsd' Compiling eomccsd_x1.F... Compiling eomccsd_x2.F... -Compiling eomccsd_y1.F... Compiling eomccsd_y2.F... +Compiling eomccsd_y1.F... Compiling eomccsd_density1.F... Compiling eomccsd_denominator.F... Compiling cc2_x1.F... Compiling cc2_x2.F... Compiling eomccsd_1prdm.F... Compiling eomccsd_1prdm_hh.F... -Compiling eomccsd_1prdm_ph.F... Compiling eomccsd_1prdm_hp.F... +Compiling eomccsd_1prdm_ph.F... Compiling eomccsd_1prdm_pp.F... Compiling eomccsd_x1_old.F... Compiling eomccsd_x2_old.F... @@ -87783,14 +87819,15 @@ Compiling ccsd_t_doubles.F... Compiling ccsd_t_singles.F... Compiling lambda_ccsd_t_left.F... +Compiling ccsd_t_doubles_l.F... Compiling lambda_ccsd_t.F... Compiling ccsd_t_singles_l.F... -Compiling ccsd_t_doubles_l.F... Compiling ccsd2_t.F... Compiling ccsd2_t_left.F... Compiling ccsd2_q.F... -Compiling ccsd2_q_right.F... Compiling ccsd2_q_left.F... +Compiling ccsd2_q_right.F... +Compiling ccsdt2_q.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -87801,8 +87838,6 @@ 32 | integer k_right,l_right | ^~~~~~~ note: 'k_right' declared here -Compiling ccsdt2_q.F... -Compiling ccsdt2_q_left.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) @@ -87823,16 +87858,6 @@ 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 ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -87843,10 +87868,18 @@ 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... -Compiling cr_ccsd_t_N.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -87857,6 +87890,9 @@ 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... Compiling m2_dot_m1t1.F... @@ -87879,7 +87915,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... -Compiling ccsd_t_doubles_l_6dts.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -87900,6 +87935,7 @@ 222 | integer k_denom,l_denom | ^~~~~~~ note: 'k_denom' declared here +Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... Compiling ccsd_t_transpose.F... Compiling offl_ccsd_t_doubles_l.F... @@ -87919,39 +87955,19 @@ Making all in cr-eomccsd_t make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cr-eomccsd_t' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cr-eomccsd_t' -Compiling c2_c2.F... Compiling c1_c1.F... +Compiling c2_c2.F... Compiling cr_eomccsd_t.F... Compiling cr_eomccsd_t_gr.F... Compiling t2t12.F... Compiling nr0.F... Compiling c1excit2.F... -Compiling q3rexpt2.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) - | ^ -Warning: 'k_right1' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_gr.F:64:15: - - 64 | integer k_right1,l_right1 !r0*M3(T1,T2) - | ^~~~~~~~ -note: 'k_right1' declared here -cr_eomccsd_t_gr.F:153:72: - - 153 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den0' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_gr.F:66:15: - - 66 | integer k_den0,l_den0 - | ^~~~~~ -note: 'k_den0' declared here cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -87972,6 +87988,26 @@ 85 | integer k_left,l_left | ^~~~~~ note: 'k_left' declared here +cr_eomccsd_t_gr.F:143:72: + + 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right1' is used uninitialized [-Wuninitialized] +cr_eomccsd_t_gr.F:64:15: + + 64 | integer k_right1,l_right1 !r0*M3(T1,T2) + | ^~~~~~~~ +note: 'k_right1' declared here +cr_eomccsd_t_gr.F:153:72: + + 153 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den0' is used uninitialized [-Wuninitialized] +cr_eomccsd_t_gr.F:66:15: + + 66 | integer k_den0,l_den0 + | ^~~~~~ +note: 'k_den0' declared here 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... @@ -88031,8 +88067,8 @@ Compiling cr_eomccsd_t_n2_4_1_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_1.F... Compiling cr_eomccsd_t_n2_4_1_2.F... -Compiling cr_eomccsd_t_n2_4_1_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_2_1.F... +Compiling cr_eomccsd_t_n2_4_1_2_1.F... Compiling cr_eomccsd_t_n2_4_1_3.F... Compiling cr_eomccsd_t_n2_4_1_3_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_3_1.F... @@ -88040,8 +88076,8 @@ Compiling cr_eomccsd_t_n2_4_2.F... Compiling cr_eomccsd_t_n2_4_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_2_1.F... -Compiling cr_eomccsd_t_n2_4_2_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2.F... +Compiling cr_eomccsd_t_n2_4_2_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_2_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2_2.F... Compiling cr_eomccsd_t_n2_4_2_3.F... @@ -88072,8 +88108,8 @@ Compiling cr_eomccsd_t_n2_5_6.F... Compiling cr_eomccsd_t_n2_6.F... Compiling cr_eomccsd_t_n2_6_1.F... -Compiling offset_cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6_2.F... +Compiling offset_cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6_3.F... Compiling cr_eomccsd_t_n2_6_3_1.F... Compiling offset_cr_eomccsd_t_n2_6_3_1.F... @@ -88214,6 +88250,56 @@ 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^~~~~~~~ note: 'k_right1' declared here +emb1.F:303:72: + + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right2' is used uninitialized [-Wuninitialized] +emb1.F:81:15: + + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + | ^~~~~~~~ +note: 'k_right2' declared here +emb1.F:312:72: + + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den' is used uninitialized [-Wuninitialized] +emb1.F:79:15: + + 79 | integer k_den,l_den + | ^~~~~ +note: 'k_den' declared here +emb1.F:308:72: + + 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] +emb1.F:89:15: + + 89 | integer k_den0,l_den0 + | ^~~~~~ +note: 'k_den0' declared here +emb1.F:321:72: + + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] +emb1.F:126:15: + + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + | ^~~~~~ +note: 'k_c2vs' declared here +emb1.F:336:72: + + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_c1v' is used uninitialized [-Wuninitialized] +emb1.F:128:21: + + 128 | integer l_c1v,k_c1v + | ^~~~~ +note: 'k_c1v' declared here emb2.F:295:72: 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88234,96 +88320,46 @@ 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^~~~~~~~ note: 'k_right2' declared here -emb1.F:303:72: - - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right2' is used uninitialized [-Wuninitialized] emb2.F:317:72: 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:81:15: - - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) - | ^~~~~~~~ -note: 'k_right2' declared here emb2.F:81:15: 81 | integer k_den,l_den | ^~~~~ note: 'k_den' declared here -emb1.F:312:72: - - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den' is used uninitialized [-Wuninitialized] emb2.F:313:72: 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:79:15: - - 79 | integer k_den,l_den - | ^~~~~ -note: 'k_den' declared here emb2.F:92:15: 92 | integer k_den0,l_den0 | ^~~~~~ note: 'k_den0' declared here -emb1.F:308:72: - - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] emb2.F:326:72: 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:89:15: - - 89 | integer k_den0,l_den0 - | ^~~~~~ -note: 'k_den0' declared here emb2.F:129:15: 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^~~~~~ note: 'k_c2vs' declared here -emb1.F:321:72: - - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] emb2.F:341:72: 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:126:15: - - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe - | ^~~~~~ -note: 'k_c2vs' declared here emb2.F:131:21: 131 | integer l_c1v,k_c1v | ^~~~~ note: 'k_c1v' declared here -emb1.F:336:72: - - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:21: - - 128 | integer l_c1v,k_c1v - | ^~~~~ -note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/emb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/emb' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock @@ -88361,9 +88397,9 @@ Making all in lccsd make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/lccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/lccsd' -Compiling lccsd_e.F... Compiling lccsd_t1.F... Compiling lccsd_t2.F... +Compiling lccsd_e.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/lccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/lccsd' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock @@ -88439,11 +88475,11 @@ 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_e.F... Compiling mbpt3_t1.F... +Compiling mbpt3_e.F... Compiling mbpt3_t2.F... -Compiling mbpt3_t2_sd.F... Compiling mbpt3_t1_sd.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' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock @@ -88497,10 +88533,10 @@ Making all in cisdt 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_c1.F... -Compiling cisdt_c3.F... +Compiling cisdt_e.F... Compiling cisdt_c2.F... +Compiling cisdt_c3.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 @@ -88514,8 +88550,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cisdtq' Compiling cisdtq_c1.F... Compiling cisdtq_e.F... -Compiling cisdtq_c3.F... Compiling cisdtq_c2.F... +Compiling cisdtq_c3.F... Compiling cisdtq_c4.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cisdtq' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/cisdtq' @@ -88528,9 +88564,9 @@ Making all in ccsd_act make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_act' +Compiling ccsd_ea.F... Compiling ccsd_t1a.F... Compiling ccsd_t2a.F... -Compiling ccsd_ea.F... Compiling activity.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_act' @@ -88544,8 +88580,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/eomccsd_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/eomccsd_act' Compiling eomccsd_x1a.F... -Compiling q2na_hc1.F... Compiling eomccsd_x2a.F... +Compiling q2na_hc1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/eomccsd_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/eomccsd_act' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock @@ -88565,42 +88601,42 @@ 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 | ^~~~~~ @@ -88618,13 +88654,13 @@ 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... -Compiling tce_sort1.f... Compiling tce_sortacc8.F... +Compiling tce_sort1.f... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/sort' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/sort' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock @@ -88695,13 +88731,13 @@ Making all in ipccsd make[4]: Entering 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' -Compiling ipccsd_x2.F... Compiling ipccsd_x1.F... +Compiling ipccsd_x2.F... Compiling tce_print_ipx1.F... Compiling tce_print_ipx2.F... -Compiling tce_ipx2_offset.F... Compiling tce_ipx1_offset.F... Compiling tce_eom_ipxguess.F... +Compiling tce_ipx2_offset.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' @@ -88721,11 +88757,11 @@ Compiling ccsdt_t3.F... Compiling ccsdt_t1a.F... Compiling ccsdt_t2a.F... -Compiling ccsdt_t3_1.F... Compiling ccsdt_t3a.F... +Compiling ccsdt_t3_1.F... Compiling ccsdt_t3_1_1.F... -Compiling ccsdt_t3_1_2.F... Compiling OFFSET_ccsdt_t3_1_1.F... +Compiling ccsdt_t3_1_2.F... Compiling ccsdt_t3_1_2_1.F... Compiling OFFSET_ccsdt_t3_1_2_1.F... Compiling ccsdt_t3_1_2_2.F... @@ -88829,8 +88865,8 @@ Compiling ccsdt_t3a_1_4.F... Compiling ccsdt_t3a_1_4_1.F... Compiling OFFSET_ccsdt_t3a_1_4_1.F... -Compiling ccsdt_t3a_1_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... @@ -88855,14 +88891,14 @@ Compiling ccsdt_t3a_3_2_2.F... Compiling ccsdt_t3a_3_3.F... Compiling ccsdt_t3a_3_4.F... -Compiling ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4.F... +Compiling ccsdt_t3a_4_1.F... Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_2.F... Compiling ccsdt_t3a_4_3.F... Compiling ccsdt_t3a_5.F... -Compiling ccsdt_t3a_5_1.F... Compiling OFFSET_ccsdt_t3a_5_1.F... +Compiling ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5_2.F... Compiling ccsdt_t3a_5_2_1.F... Compiling OFFSET_ccsdt_t3a_5_2_1.F... @@ -88879,8 +88915,8 @@ Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling ccsdt_t3a_8_1_1.F... Compiling OFFSET_ccsdt_t3a_8_1_1.F... -Compiling ccsdt_t3a_8_1_2.F... Compiling ccsdt_t3a_8_1_2_1.F... +Compiling ccsdt_t3a_8_1_2.F... Compiling OFFSET_ccsdt_t3a_8_1_2_1.F... Compiling ccsdt_t3a_8_1_2_2.F... Compiling ccsdt_t3a_8_1_3.F... @@ -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... @@ -88947,8 +88983,8 @@ Compiling ccsdt_lambda1_5_1.F... Compiling OFFSET_ccsdt_lambda1_5_1.F... Compiling ccsdt_lambda1_5_2.F... -Compiling OFFSET_ccsdt_lambda1_5_2_1.F... Compiling ccsdt_lambda1_5_2_1.F... +Compiling OFFSET_ccsdt_lambda1_5_2_1.F... Compiling ccsdt_lambda1_5_2_2.F... Compiling ccsdt_lambda1_5_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_5_2_2_1.F... @@ -88999,8 +89035,8 @@ Compiling ccsdt_lambda1_7_1.F... Compiling OFFSET_ccsdt_lambda1_7_1.F... Compiling ccsdt_lambda1_7_2.F... -Compiling ccsdt_lambda1_8_1.F... Compiling ccsdt_lambda1_8.F... +Compiling ccsdt_lambda1_8_1.F... Compiling OFFSET_ccsdt_lambda1_8_1.F... Compiling ccsdt_lambda1_8_2.F... Compiling ccsdt_lambda1_8_2_1.F... @@ -89019,8 +89055,8 @@ Compiling ccsdt_lambda1_8_2_3_2.F... Compiling ccsdt_lambda1_8_2_4.F... Compiling ccsdt_lambda1_8_2_5.F... -Compiling ccsdt_lambda1_8_2_5_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_5_1.F... +Compiling ccsdt_lambda1_8_2_5_1.F... Compiling ccsdt_lambda1_8_3.F... Compiling ccsdt_lambda1_8_3_1.F... Compiling OFFSET_ccsdt_lambda1_8_3_1.F... @@ -89053,8 +89089,8 @@ Compiling ccsdt_lambda1_8_8.F... Compiling ccsdt_lambda1_8_9.F... Compiling ccsdt_lambda1_8_9_1.F... -Compiling ccsdt_lambda1_8_9_2.F... Compiling OFFSET_ccsdt_lambda1_8_9_1.F... +Compiling ccsdt_lambda1_8_9_2.F... Compiling ccsdt_lambda1_8_10.F... Compiling ccsdt_lambda1_8_10_1.F... Compiling OFFSET_ccsdt_lambda1_8_10_1.F... @@ -89094,8 +89130,8 @@ Compiling ccsdt_lambda1_9_6.F... Compiling ccsdt_lambda1_9_6_1.F... Compiling OFFSET_ccsdt_lambda1_9_6_1.F... -Compiling ccsdt_lambda1_10.F... Compiling ccsdt_lambda1_10_1.F... +Compiling ccsdt_lambda1_10.F... Compiling OFFSET_ccsdt_lambda1_10_1.F... Compiling ccsdt_lambda1_10_2.F... Compiling ccsdt_lambda1_10_3.F... @@ -89123,8 +89159,8 @@ Compiling ccsdt_lambda1_14_3_2.F... Compiling ccsdt_lambda1_14_3_3.F... Compiling ccsdt_lambda1_14_3_3_1.F... -Compiling OFFSET_ccsdt_lambda1_14_3_3_1.F... Compiling ccsdt_lambda1_14_3_3_2.F... +Compiling OFFSET_ccsdt_lambda1_14_3_3_1.F... Compiling ccsdt_lambda1_14_4.F... Compiling ccsdt_lambda1_14_4_1.F... Compiling OFFSET_ccsdt_lambda1_14_4_1.F... @@ -89151,15 +89187,15 @@ Compiling OFFSET_ccsdt_lambda1_14_9_1_1.F... Compiling ccsdt_lambda1_15.F... Compiling ccsdt_lambda1_15_1.F... -Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_2.F... +Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_3.F... Compiling ccsdt_lambda1_15_3_1.F... Compiling OFFSET_ccsdt_lambda1_15_3_1.F... Compiling ccsdt_lambda1_15_4.F... Compiling ccsdt_lambda1_15_4_1.F... -Compiling OFFSET_ccsdt_lambda1_15_4_1.F... Compiling ccsdt_lambda1_16.F... +Compiling OFFSET_ccsdt_lambda1_15_4_1.F... Compiling ccsdt_lambda1_16_1.F... Compiling OFFSET_ccsdt_lambda1_16_1.F... Compiling ccsdt_lambda1_16_2.F... @@ -89167,14 +89203,14 @@ Compiling ccsdt_lambda1_16_3_1.F... Compiling OFFSET_ccsdt_lambda1_16_3_1.F... Compiling ccsdt_lambda1_16_3_2.F... -Compiling ccsdt_lambda1_16_4_1.F... Compiling ccsdt_lambda1_16_4.F... +Compiling ccsdt_lambda1_16_4_1.F... Compiling OFFSET_ccsdt_lambda1_16_4_1.F... Compiling ccsdt_lambda1_17.F... Compiling ccsdt_lambda1_17_1.F... Compiling OFFSET_ccsdt_lambda1_17_1.F... -Compiling ccsdt_lambda1_18.F... Compiling ccsdt_lambda1_18_1.F... +Compiling ccsdt_lambda1_18.F... Compiling OFFSET_ccsdt_lambda1_18_1.F... Compiling ccsdt_lambda1_18_1_1.F... Compiling OFFSET_ccsdt_lambda1_18_1_1.F... @@ -89220,8 +89256,8 @@ Compiling ccsdt_lambda1_21_2.F... Compiling ccsdt_lambda1_21_2_1.F... Compiling OFFSET_ccsdt_lambda1_21_2_1.F... -Compiling ccsdt_lambda1_21_2_1_1.F... Compiling OFFSET_ccsdt_lambda1_21_2_1_1.F... +Compiling ccsdt_lambda1_21_2_1_1.F... Compiling ccsdt_lambda2.F... Compiling ccsdt_lambda2_1.F... Compiling ccsdt_lambda2_2.F... @@ -89239,8 +89275,8 @@ Compiling ccsdt_lambda2_5_2.F... Compiling ccsdt_lambda2_5_2_1.F... Compiling OFFSET_ccsdt_lambda2_5_2_1.F... -Compiling ccsdt_lambda2_5_3.F... Compiling ccsdt_lambda2_5_2_2.F... +Compiling ccsdt_lambda2_5_3.F... Compiling ccsdt_lambda2_5_4.F... Compiling ccsdt_lambda2_6.F... Compiling ccsdt_lambda2_6_1.F... @@ -89254,8 +89290,8 @@ Compiling ccsdt_lambda2_7_1.F... Compiling OFFSET_ccsdt_lambda2_7_1.F... Compiling ccsdt_lambda2_7_2.F... -Compiling OFFSET_ccsdt_lambda2_7_2_1.F... Compiling ccsdt_lambda2_7_2_1.F... +Compiling OFFSET_ccsdt_lambda2_7_2_1.F... Compiling ccsdt_lambda2_7_2_2.F... Compiling ccsdt_lambda2_7_3.F... Compiling ccsdt_lambda2_8.F... @@ -89361,8 +89397,8 @@ Compiling ccsdt_lambda2_19_3.F... Compiling ccsdt_lambda2_19_3_1.F... Compiling OFFSET_ccsdt_lambda2_19_3_1.F... -Compiling ccsdt_lambda2_19_4_1.F... Compiling ccsdt_lambda2_19_4.F... +Compiling ccsdt_lambda2_19_4_1.F... Compiling OFFSET_ccsdt_lambda2_19_4_1.F... Compiling ccsdt_lambda2_20.F... Compiling ccsdt_lambda2_20_1.F... @@ -89421,8 +89457,8 @@ Compiling eomccsdt_denominator.F... Compiling eomccsdt_x1a.F... Compiling eomccsdt_x2a.F... -Compiling eomccsdt_density1_1_2.F... Compiling eomccsdt_density1_1_1.F... +Compiling eomccsdt_density1_1_2.F... Compiling eomccsdt_density1_1_3.F... Compiling eomccsdt_density1_1.F... Compiling eomccsdt_density1_2_1.F... @@ -89490,8 +89526,8 @@ Compiling eomccsdt_density1_5_6.F... Compiling eomccsdt_density1_5_7_1.F... Compiling eomccsdt_density1_5_7.F... -Compiling eomccsdt_density1_5_8_1.F... Compiling eomccsdt_density1_5_8_2.F... +Compiling eomccsdt_density1_5_8_1.F... Compiling eomccsdt_density1_5_8_3.F... Compiling eomccsdt_density1_5_8.F... Compiling eomccsdt_density1_5_9_1.F... @@ -89574,8 +89610,8 @@ Compiling alpha_1_1_3.F... Compiling alpha_1_1_4_1.F... Compiling alpha_1_1_4_2.F... -Compiling alpha_1_1_5_1.F... Compiling alpha_1_1_4.F... +Compiling alpha_1_1_5_1.F... Compiling alpha_1_1_5.F... Compiling alpha_1_1_6_1.F... Compiling alpha_1_1_6.F... @@ -89594,12 +89630,12 @@ Compiling alpha_2_2_1_2.F... Compiling alpha_2_2_1.F... Compiling alpha_2_2_2_1.F... -Compiling alpha_2_2_2.F... Compiling alpha_2_2_2_2.F... +Compiling alpha_2_2_2.F... Compiling alpha_2_2_3_1.F... Compiling alpha_2_2_3.F... -Compiling alpha_2_2_4_1.F... Compiling alpha_2_2_4.F... +Compiling alpha_2_2_4_1.F... Compiling alpha_2_2.F... Compiling alpha_2_3_1_1.F... Compiling alpha_2_3_1_2.F... @@ -89614,8 +89650,8 @@ Compiling alpha_2_3_2_3.F... Compiling alpha_2_3_2_4_1.F... Compiling alpha_2_3_2_4.F... -Compiling alpha_2_3_3_1.F... Compiling alpha_2_3_2.F... +Compiling alpha_2_3_3_1.F... Compiling alpha_2_3_3.F... Compiling alpha_2_3_4_1.F... Compiling alpha_2_3_4.F... @@ -89639,8 +89675,8 @@ Compiling alpha_2_5_10_1_1.F... Compiling alpha_2_5_10_1.F... Compiling alpha_2_5_10_2_1.F... -Compiling alpha_2_5_10_3_1.F... Compiling alpha_2_5_10_2.F... +Compiling alpha_2_5_10_3_1.F... Compiling alpha_2_5_10_3.F... Compiling alpha_2_5_10_4_1.F... Compiling alpha_2_5_10_4.F... @@ -89677,8 +89713,8 @@ Compiling alpha_2_5_1.F... Compiling alpha_2_5_2_1.F... Compiling alpha_2_5_2.F... -Compiling alpha_2_5_3_1.F... Compiling alpha_2_5_3_2.F... +Compiling alpha_2_5_3_1.F... Compiling alpha_2_5_3.F... Compiling alpha_2_5_4_1.F... Compiling alpha_2_5_4_2_1.F... @@ -89724,8 +89760,8 @@ Compiling alpha_2_8_2_1.F... Compiling alpha_2_8_2.F... Compiling alpha_2_8_3_1.F... -Compiling alpha_2_8_4_1_1.F... Compiling alpha_2_8_3.F... +Compiling alpha_2_8_4_1_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... @@ -89759,8 +89795,8 @@ 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.F... Compiling alpha_2_8_8_1.F... +Compiling alpha_2_8_8.F... Compiling alpha_2_8.F... Compiling alpha_2.F... Compiling dip_r_1_1.F... @@ -89772,11 +89808,11 @@ Compiling offset_alpha_1_1_3_1.F... Compiling offset_alpha_1_1_4_1.F... Compiling offset_alpha_1_1_5_1.F... -Compiling offset_alpha_1_1_6_1.F... Compiling offset_alpha_1_2_1.F... +Compiling offset_alpha_1_1_6_1.F... Compiling offset_alpha_1_3_1.F... -Compiling offset_alpha_1_4_1.F... Compiling offset_alpha_2_1_1.F... +Compiling offset_alpha_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... @@ -89817,12 +89853,12 @@ Compiling offset_alpha_2_5_12_1.F... Compiling offset_alpha_2_5_13_1_1.F... Compiling offset_alpha_2_5_1_3_1.F... -Compiling offset_alpha_2_5_13_1.F... Compiling offset_alpha_2_5_13_2_1.F... +Compiling offset_alpha_2_5_13_1.F... Compiling offset_alpha_2_5_14_1_1.F... Compiling offset_alpha_2_5_14_1.F... -Compiling offset_alpha_2_5_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... @@ -89844,9 +89880,9 @@ Compiling offset_alpha_2_7_5_1.F... Compiling offset_alpha_2_7_6_1.F... Compiling offset_alpha_2_7_7_1_1.F... +Compiling offset_alpha_2_7_7_1.F... Compiling offset_alpha_2_8_1_1.F... Compiling offset_alpha_2_8_1.F... -Compiling offset_alpha_2_7_7_1.F... Compiling offset_alpha_2_8_2_1.F... Compiling offset_alpha_2_8_3_1.F... Compiling offset_alpha_2_8_4_1_1.F... @@ -89869,8 +89905,8 @@ Compiling offset_alpha_2_8_7_1_1.F... Compiling offset_alpha_2_8_7_1.F... Compiling offset_alpha_2_8_8_1_1.F... -Compiling offset_alpha_2_8_8_1.F... Compiling offset_dip_r_1_1.F... +Compiling offset_alpha_2_8_8_1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_alpha' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/ccsd_alpha' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libtce.lock @@ -89943,8 +89979,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc' Compiling tce_mrcc_input.F... Making all in include -make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/include' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc' tce_mrcc_input.F:127:55: 87 | if (.not.rtdb_put(rtdb,'mrcc:usescffermiv',mt_log,1,.true.)) @@ -89953,8 +89989,8 @@ 127 | if (.not.rtdb_put(rtdb,'mrcc:subsize',mt_int,1,isubsize)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/include' Compiling tce_mrcc_energy.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/tce/mrcc/include' Compiling tce_mrcc_readref.F... Compiling tce_mrcc_calcexcit.F... Compiling tce_mrcc_sortint.F... @@ -89966,8 +90002,6 @@ 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 @@ -89976,7 +90010,10 @@ 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_subnxtask.F... +Compiling tce_mrcc_sublock.c... Compiling eaf_mrcc.F... +Compiling tce_t3ac_offset.F... tce_subnxtask.F:85:72: 85 | end @@ -89987,6 +90024,7 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here +Compiling tce_t4ac_offset.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -89995,7 +90033,7 @@ 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_t3ac_offset.F... +Compiling tce_mrcc_refs_sym.F... tce_mrcc_energy.F:2160:54: 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -90009,8 +90047,6 @@ 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... @@ -90018,6 +90054,17 @@ Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... +tce_mrcc_tile.F:671:72: + + 671 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mrcc_tile.F:45:15: + + 45 | integer nblocks_a,nblocks_ia + | ^~~~~~~~~ +note: 'nblocks_a' was declared here +Compiling tce_mrcc_daxfile.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -90026,7 +90073,6 @@ 1274 | if (.not.rtdb_get(rtdb,'mrcc:rootmuc'//ds,mt_dbl,1,dvalue)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mrcc_daxfile.F... tce_mrcc_heff.F:1454:46: 1224 | call ga_brdcst(Msg_Vec_EVal+21,dbl_mb(k_sqc), @@ -90038,16 +90084,6 @@ Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... -tce_mrcc_tile.F:671:72: - - 671 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_tile.F:45:15: - - 45 | integer nblocks_a,nblocks_ia - | ^~~~~~~~~ -note: 'nblocks_a' was declared here Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... @@ -90287,82 +90323,6 @@ 143 | & call errquit("error getting crdparm "//pname,0 -1) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -mm_link.F:365:72: - - 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:15: - - 297 | integer i_i, i_j - | ^~~ -note: 'i_i' was declared here -mm_link.F:368:72: - - 368 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale - | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:20: - - 297 | integer i_i, i_j - | ^~~ -note: 'i_j' was declared here -mm_link.F:487:72: - - 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:15: - - 420 | integer i_i, i_j - | ^~~ -note: 'i_i' was declared here -mm_link.F:490:72: - - 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale - | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:20: - - 420 | integer i_i, i_j - | ^~~ -note: 'i_j' was declared here -mm_link.F:828:72: - - 828 | rh = rq - (rq-rl)*a - | ^ -Warning: 'rl' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:812:27: - - 812 | double precision rq,rl,rh - | ^~ -note: 'rl' was declared here -mm_link.F:828:72: - - 828 | rh = rq - (rq-rl)*a - | ^ -Warning: 'rq' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:812:24: - - 812 | double precision rq,rl,rh - | ^~ -note: 'rq' was declared here -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:1508:72: 1508 | xij = br(1,i1)-br(1,i2) @@ -90473,6 +90433,46 @@ 1597 | integer i1, i2, i3, i4 | ^~ note: 'i4' was declared here +mm_link.F:365:72: + + 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + | ^ +Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:297:15: + + 297 | integer i_i, i_j + | ^~~ +note: 'i_i' was declared here +mm_link.F:368:72: + + 368 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale + | ^ +Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:297:20: + + 297 | integer i_i, i_j + | ^~~ +note: 'i_j' was declared here +mm_link.F:487:72: + + 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + | ^ +Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:420:15: + + 420 | integer i_i, i_j + | ^~~ +note: 'i_i' was declared here +mm_link.F:490:72: + + 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale + | ^ +Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:420:20: + + 420 | integer i_i, i_j + | ^~~ +note: 'i_j' was declared here mm_bond.F:1258:72: 1258 | xij = br(1,i1) - br(1,i2) @@ -90503,6 +90503,42 @@ 1226 | integer i1, i2, i3 | ^~ note: 'i3' was declared here +mm_data.F:574:51: + + 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) + | 1 +...... + 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mm_data.F:418:29: + + 289 | call ga_brdcst(msg_smd,e, + | 2 +...... + 418 | call ga_brdcst(msg_smd,g, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mm_link.F:828:72: + + 828 | rh = rq - (rq-rl)*a + | ^ +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-mpich/src/mm' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libmm.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libmm.a mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o @@ -90764,15 +90800,15 @@ Compiling dimqm_input.F... Compiling dimpar_input.F... Compiling dimqm_prep.F... -Compiling dimqm_main.F... Compiling dimqm_polarizability.F... +Compiling dimqm_main.F... Compiling dimqm_f2d.F... Compiling dimqm_iterative.F... Compiling qmr_real.F... -Compiling qmr_complex.F... Compiling matvecReal.F... -Compiling matvecComplex.F... Compiling dimqm_EqmE.F... +Compiling matvecComplex.F... +Compiling qmr_complex.F... dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -90781,45 +90817,6 @@ 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dimqm_prep.F:238:33: - - 235 | $ mt_int, 1, iexp)) - | 2 -...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dimqm_prep.F:68:63: - - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_prep.F:174:52: - - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 -...... - 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -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)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -90836,6 +90833,14 @@ 191 | if (.not. rtdb_put(rtdb, 'dimqm:edimqm', MT_DBL, 1, edimqm)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dimpar_input.F:265:38: + + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_main.F:220:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) @@ -90854,6 +90859,30 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dimqm_prep.F:238:33: + + 235 | $ mt_int, 1, iexp)) + | 2 +...... + 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dimqm_prep.F:68:63: + + 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) + | 1 +...... + 235 | $ mt_int, 1, iexp)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_prep.F:174:52: + + 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) + | 2 +...... + 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). qmr_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -90862,6 +90891,13 @@ 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +matvecReal.F:59:62: + + 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 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) @@ -90878,6 +90914,8 @@ Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... +Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -90886,11 +90924,18 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... +dimqm_printAtoms.F:39:59: + + 37 | $ elements)) + | 2 + 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) + 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... +Compiling seeded_qmr_real_augment.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -90947,17 +90992,16 @@ 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) -dimqm_printAtoms.F:39:59: - - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). -Compiling seeded_qmr_real_augment.F... Compiling dimqm_tidy.F... Compiling qmr_seed_complex.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)). qmr_seed_real.F:188:37: 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) @@ -90967,15 +91011,41 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling seeded_qmr_complex.F... -seeded_qmr_real.F:121:38: +seeded_qmr_real_augment.F:130:62: - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 + 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) + | 2 ...... - 121 | $ mt_dbl, 1, sinn)) - | 1 + 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... +Compiling CubicSpline.F... +Compiling dim_fock_xc.F... +qmr_seed_complex.F:202:36: + + 199 | $ mt_dcpl, 1, sinn)) + | 2 +...... + 202 | $ mt_dbl, 1, cosn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +qmr_seed_complex.F:263:41: + + 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 +...... + 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -90984,16 +91054,9 @@ 199 | call ga_zero(g_dim_r) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling CubicSpline.F... -Compiling dim_fock_xc.F... -seeded_qmr_real_augment.F:130:62: - - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 -...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dim_getv.F... +Compiling dim_tabcd.F... +Compiling dim_eval_fnl.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -91017,31 +91080,6 @@ 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)). -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_complex.F:202:36: - - 199 | $ mt_dcpl, 1, sinn)) - | 2 -...... - 202 | $ mt_dbl, 1, cosn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -qmr_seed_complex.F:263:41: - - 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_getv.F... dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) @@ -91050,6 +91088,7 @@ 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_grid_quadv0.F... dim_getv.F:107:72: 107 | & time2_xc-time1_xc @@ -91070,9 +91109,6 @@ 78 | double precision time1_xc,time2_xc | ^~~~~~~~ note: 'time2_xc' was declared here -Compiling dim_tabcd.F... -Compiling dim_eval_fnl.F... -Compiling dim_grid_quadv0.F... Compiling dim_grid_quadv0a.F... Compiling dimqm_seeding.F... Compiling dim_grid_quadv0b.F... @@ -91087,27 +91123,6 @@ 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)). -dim_grid_quadv0.F:279:24: - - 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 279 | $ dbl_mb(k_dimxyz))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dim_grid_quadv0.F:7:37: - - 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) - | 1 -Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) -dimqm_rohf.F:136:59: - - 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) - | 2 -...... - 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_addop_uhf.F:454:33: 449 | $ g_dcv, 1, nbf, 1, nbf, @@ -91172,6 +91187,27 @@ 999 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dim_grid_quadv0.F:279:24: + + 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 279 | $ dbl_mb(k_dimxyz))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dim_grid_quadv0.F:7:37: + + 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) + | 1 +Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) +dimqm_rohf.F:136:59: + + 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) + | 2 +...... + 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/dimqm' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libdimqm.lock ar rU /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libdimqm.a dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o @@ -91219,9 +91255,9 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/fcidump' Making libraries in gwmol make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/gwmol' -Compiling gwmol.F... Compiling ga_chol_inv_seq.F... Compiling gw_input.F... +Compiling gwmol.F... Compiling gw_defaults.F... Compiling gw_init.F... Compiling gw_finalize.F... @@ -91238,7 +91274,6 @@ 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_newton.F... gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -91279,23 +91314,10 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling gw_cdgw_newton.F... Compiling gw_cdgw_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) +Compiling gw_analytic.F... +Compiling gw_analytic_newton.F... gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -91311,18 +91333,23 @@ 175 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling gw_analytic.F... -Compiling gw_analytic_newton.F... -gw_cdgw_graph.F:200:32: +Compiling gw_analytic_graph.F... +gw_init.F:86:56: - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 + 83 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) + | 2 ...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 + 86 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling gw_analytic_graph.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/gwmol' +gw_init.F:333:34: + + 168 | call int_init(pars%rtdb, 1, cd_bas_han) + | 2 +...... + 333 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_cdgw_newton.F:212:72: 212 | Sigma(llmo+iqp-1,isp) = SigmaC + Sigma_X @@ -91333,6 +91360,14 @@ 38 | GWTYP :: I, dI, R, dR, SigmaC, dSigmaC | ^~~~ note: 'sigmac' was declared here +gw_cdgw_graph.F:200:32: + + 182 | call ga_brdcst(1038,lvars,2*logs,0) + | 2 +...... + 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_analytic_newton.F:101:28: 100 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -91356,6 +91391,7 @@ 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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/gwmol' gw_cdgw_graph.F:326:72: 326 | $ resmat(1:npoints,iqp) ),dim=1)) @@ -91383,12 +91419,14 @@ Compiling gw_analytic_sigmac.F... Compiling gw_analytic_addrpa.F... Compiling gw_analytic_ovscale.F... +Compiling gw_analytic_rpa.F... Compiling gw_analytic_scalxpy.F... Compiling gw_analytic_sigmac_graph.F... -Compiling gw_analytic_rpa.F... -Compiling gw_cdgw_buildrn_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) @@ -91417,8 +91455,6 @@ 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: @@ -91443,16 +91479,6 @@ 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor | ^ note: 'dfactor.dim[1].stride' was declared here -gw_ri_init.F:188:72: - - 188 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_ri_init.F:31:34: - - 31 | integer g_3ceris,shlo,shhi,offset,ld - | ^~~~~~ -note: 'offset' was declared here gw_cdgw_buildpi.F:298:20: 298 | elseif (dorfp) then @@ -91463,6 +91489,16 @@ 40 | logical ok,dorfp | ^~~~~ note: 'dorfp' was declared here +gw_ri_init.F:188:72: + + 188 | offk = k_buf + offset*nij + | ^ +Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] +gw_ri_init.F:31:34: + + 31 | integer g_3ceris,shlo,shhi,offset,ld + | ^~~~~~ +note: 'offset' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/gwmol' make[4]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/gwmol' Got lock on /build/reproducible-path/nwchem-7.3.1/build-mpich/lib/LINUX64/libgwmol.lock @@ -91483,8 +91519,8 @@ Compiling bse_defaults.F... Compiling bse_finalize.F... Compiling bse_ri_init.F... -Compiling bse_wmn.F... Compiling bse_analytic_cis.F... +Compiling bse_wmn.F... Compiling bse_analytic_tda.F... bse_input.F:119:50: @@ -91502,6 +91538,7 @@ 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)). +Compiling bse_oscstr.F... bse_davidson.F:128:31: 94 | call ga_set_data(g_x,2,(/npoles,ntrials/),mt_dbl) @@ -91534,7 +91571,7 @@ 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... bse_init.F:107:57: 67 | if (.not.rtdb_get(pars%rtdb,'bse:init',mt_log,1,ldum)) @@ -91551,11 +91588,10 @@ 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... Compiling bse_get_eia.F... Compiling bse_davidson_diagonal.F... -Compiling bse_davidson_guess.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: @@ -91605,13 +91641,13 @@ Compiling ycopy.F... Compiling ydot.F... Compiling ygemm.F... -Compiling ygemv.F... -Compiling ygesvd.F... Compiling iyamax.F... -Compiling yaxpy.F... Compiling ygesv.F... -Compiling yspsvx.F... +Compiling yaxpy.F... +Compiling ygesvd.F... +Compiling ygemv.F... Compiling yposv.F... +Compiling yspsvx.F... Compiling ysyev.F... Compiling ysyevd.F... Compiling ysyevx.F... @@ -91621,14 +91657,13 @@ Compiling yswap.F... Compiling ygebak.F... Compiling ygebal.F... -Compiling ynrm2.F... Compiling ylacpy.F... +Compiling ynrm2.F... Compiling ylascl.F... Compiling ylange.F... Compiling ytrevc.F... -Compiling yhseqr.F... Compiling yorghr.F... -Compiling ygehrd.F... +Compiling yhseqr.F... Compiling ysterf.F... Compiling ylarnv.F... Compiling ylagtf.F... @@ -91636,27 +91671,28 @@ Compiling yasum.F... Compiling ypotri.F... Compiling ypotrf.F... +Compiling ygehrd.F... Compiling ysygv.F... Compiling ygeev.F... Compiling ygeevx.F... Compiling ygels.F... Compiling ygelss.F... -Compiling ygtsv.F... Compiling ypftrf.F... Compiling ypftri.F... +Compiling ygtsv.F... Compiling ytfsm.F... Compiling ygetrf.F... Compiling ygetri.F... Compiling ygetrs.F... -Compiling jscal.F... Compiling ifily.F... +Compiling jscal.F... Compiling jaxpy.F... Compiling jgemm.F... Compiling jheev.F... Compiling jcopy.F... Compiling jdotc.F... -Compiling ijamax.F... Compiling jgesvd.F... +Compiling ijamax.F... Compiling jgeev.F... Compiling jgetrf.F... Compiling jgetrs.F... @@ -91665,15 +91701,15 @@ Compiling ysysv.F... Compiling ysytrf.F... Compiling ysytrs.F... -Compiling ysymv.F... Compiling ysymm.F... +Compiling ysymv.F... Compiling ysyr2k.F... Compiling ytrmm.F... -Compiling jlacp2.F... Compiling ytrtri.F... +Compiling jlacp2.F... Compiling ysyrk.F... -Compiling jsysv.F... Compiling jsyrk.F... +Compiling jsysv.F... Compiling jsytrf.F... Compiling ystebz.F... Compiling ystein.F... @@ -91706,12 +91742,12 @@ /bin/rm -f nwchem.o stubs.o make[2]: Leaving directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util' -Compiling util_version.F... Compiling util_module_avail.F... +Compiling util_version.F... Compiling util_nwchem_version.F... Compiling util_scalapack_info.F... -Making all in md5 make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util' +Making all in md5 make[3]: Entering directory '/build/reproducible-path/nwchem-7.3.1/build-mpich/src/util/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.583913 +Could not open file: tce_mrcc_sublock.F.1551744 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 @@ -95336,1171 +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 - - - 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 - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/qmmm_grad0/qmmm_grad0 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/auh2o/auh2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/autosym/autosym - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/h2mp2/h2mp2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/h2o/h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/hess_h2o/hess_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/prop_h2o/prop_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/geom_zmatrix/geom_zmatrix - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/rimp2_ne/rimp2_ne - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/small_intchk/small_intchk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tagcheck/tagcheck - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/testtab/testtab - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/h2o_dk/h2o_dk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! - [0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/cosmo_h2o/cosmo_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/ch5n_nbo/ch5n_nbo - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/h2s_finite/h2s_finite - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/pyqa3/pyqa3 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/startag/startag - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/esp/esp - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -ESP charges match - - - Running tests/esp_uhf/esp_uhf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -ESP charges match - - - Running tests/dft_bsse/dft_bsse - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/dplot_dft/dplot_dft - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/dft_meta/dft_meta - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/dft_mpwb1khf/dft_mpwb1khf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/prop_uhf_h2o/prop_uhf_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/et_zn_dimer/et_zn_dimer - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/vectors_rotate/vectors_rotate - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/sad_ch3hf/sad_ch3hf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/band/band - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/pspw/pspw - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/pspw_stress/pspw_stress - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/mcscf_ch2/mcscf_ch2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/dft_li2freq/dft_li2freq - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/n2_ccsd/n2_ccsd - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tddft_h2o/tddft_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tce_ipccsd_f2/tce_ipccsd_f2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/mp2_scs_n2/mp2_scs_n2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/tddftgrad_ch2o/tddftgrad_ch2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/water/water_md - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying nwout ...... skipped - verifying test ....... completed - - Running tests/water/water_pme - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying nwout ...... skipped - verifying test ....... completed - - 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 - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - - Running tests/cosmo_h3co/cosmo_h3co - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-openmpi/bin/LINUX64/nwchem) with 1 processors - - verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations -OK - -OK - - - 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 -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffffb6bfc, argv=0xfffffffb6bf0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/qmmm_grad0/qmmm_grad0 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd785be8c, argv=0xffffd785be80) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/auh2o/auh2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe680801c, argv=0xffffe6808010) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/autosym/autosym - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffed528cc, argv=0xfffffed528c0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/h2mp2/h2mp2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd440729c, argv=0xffffd4407290) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/h2o/h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffedc8717c, argv=0xffffedc87170) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/hess_h2o/hess_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdaa5f7bc, argv=0xffffdaa5f7b0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/prop_h2o/prop_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd47ed52c, argv=0xffffd47ed520) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/geom_zmatrix/geom_zmatrix - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(68807439): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffac3b6ac, argv=0xfffffac3b6a0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/rimp2_ne/rimp2_ne - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff4f8cdec, argv=0xfffff4f8cde0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/small_intchk/small_intchk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc449d8dc, argv=0xffffc449d8d0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tagcheck/tagcheck - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff1f1a06c, argv=0xfffff1f1a060) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/testtab/testtab - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffde81bf2c, argv=0xffffde81bf20) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/h2o_dk/h2o_dk - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe61b2d8c, argv=0xffffe61b2d80) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/cosmo_h2o/cosmo_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff1803d4c, argv=0xfffff1803d40) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/ch5n_nbo/ch5n_nbo - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff1b0986c, argv=0xfffff1b09860) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/h2s_finite/h2s_finite - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffcc97330c, argv=0xffffcc973300) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/pyqa3/pyqa3 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(471460623): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffeb11d40c, argv=0xffffeb11d400) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/startag/startag - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc4e6be9c, argv=0xffffc4e6be90) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/esp/esp - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffece40cfc, argv=0xffffece40cf0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/esp_uhf/esp_uhf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe8993dac, argv=0xffffe8993da0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/dft_bsse/dft_bsse - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff90580dc, argv=0xfffff90580d0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/dplot_dft/dplot_dft - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(1008331535): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffcdfa779c, argv=0xffffcdfa7790) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/dft_meta/dft_meta - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffdbb75a7c, argv=0xffffdbb75a70) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/dft_mpwb1khf/dft_mpwb1khf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff20a98fc, argv=0xfffff20a98f0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/prop_uhf_h2o/prop_uhf_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffcceaeb5c, argv=0xffffcceaeb50) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/et_zn_dimer/et_zn_dimer - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc9b9489c, argv=0xffffc9b94890) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/vectors_rotate/vectors_rotate - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe91a631c, argv=0xffffe91a6310) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/sad_ch3hf/sad_ch3hf - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff89f7d2c, argv=0xfffff89f7d20) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/band/band - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc175bb4c, argv=0xffffc175bb40) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/pspw/pspw - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc9c898cc, argv=0xffffc9c898c0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/pspw_stress/pspw_stress - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd00af71c, argv=0xffffd00af710) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/mcscf_ch2/mcscf_ch2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffbd8c39c, argv=0xfffffbd8c390) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/dft_li2freq/dft_li2freq - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe396d3dc, argv=0xffffe396d3d0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/n2_ccsd/n2_ccsd - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffda522a5c, argv=0xffffda522a50) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffffa39cbcc, argv=0xfffffa39cbc0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tddft_h2o/tddft_h2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc6bd844c, argv=0xffffc6bd8440) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xfffff7295f1c, argv=0xfffff7295f10) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc11c8dcc, argv=0xffffc11c8dc0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tce_ipccsd_f2/tce_ipccsd_f2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffff94a32c, argv=0xffffff94a320) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe4817a5c, argv=0xffffe4817a50) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/mp2_scs_n2/mp2_scs_n2 - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(739896079): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe569792c, argv=0xffffe5697920) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(337242895): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffc9d1dc0c, argv=0xffffc9d1dc00) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/tddftgrad_ch2o/tddftgrad_ch2o - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(203025167): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffccee9bdc, argv=0xffffccee9bd0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/water/water_md - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/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 -[unset]: launcher not compatible with PMI1 client -Abort(605678351): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffd1d1d57c, argv=0xffffd1d1d570) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - - Running tests/cosmo_h3co/cosmo_h3co - - cleaning scratch - copying input and verified output files - running nwchem (/build/reproducible-path/nwchem-7.3.1/build-mpich/bin/LINUX64/nwchem) with 1 processors - - NWChem execution failed -[unset]: launcher not compatible with PMI1 client -Abort(874113807): Fatal error in internal_Init: Other MPI error, error stack: -internal_Init(70)....: MPI_Init(argc=0xffffe26a49ac, argv=0xffffe26a49a0) failed -MPII_Init_thread(203): -MPIR_pmi_init(150)...: -pmi1_init(14)........: PMI_Init returned -1 - -Failed -make[1]: [debian/rules:147: override_dh_auto_test] Error 48 (ignored) -make[1]: Leaving directory '/build/reproducible-path/nwchem-7.3.1' +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 @@ -96543,12 +95415,12 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.3.1' dh_md5sums dh_builddeb -dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.3.1-1_all.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' in '../nwchem_7.3.1-1_all.deb'. dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_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-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.3.1-1_arm64.deb'. -dpkg-deb: building package 'nwchem' in '../nwchem_7.3.1-1_all.deb'. +dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.3.1-1_arm64.deb'. +dpkg-deb: building package 'nwchem-data' in '../nwchem-data_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) @@ -96556,12 +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/3763284/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/3763284/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/2870280 and its subdirectories -I: Current time: Sun Dec 13 10:37:59 -12 2026 -I: pbuilder-time-stamp: 1797201479 +I: removing directory /srv/workspace/pbuilder/3763284 and its subdirectories +I: Current time: Tue Nov 11 07:56:18 +14 2025 +I: pbuilder-time-stamp: 1762797378