Diff of the two buildlogs: -- --- b1/build.log 2024-12-31 02:50:03.730037681 +0000 +++ b2/build.log 2024-12-31 04:26:00.367384635 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Feb 1 18:46:00 -12 2026 -I: pbuilder-time-stamp: 1770014760 +I: Current time: Tue Dec 31 16:50:08 +14 2024 +I: pbuilder-time-stamp: 1735613408 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -30,51 +30,83 @@ dpkg-source: info: applying 32bit_overflow_n2_ccsd_2824153.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/2569025/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1219633/tmp/hooks/D01_modify_environment starting +debug: Running on infom01-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Dec 31 02:50 /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/1219633/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1219633/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='amd64' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='628d71b9e40046498ac36bfcb75ef5ac' - 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='2569025' - PS1='# ' - PS2='> ' + INVOCATION_ID=eced5b8d0ade4d82a5f4e9111f381cd8 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1219633 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.rcYt5Guf/pbuilderrc_5uok --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.rcYt5Guf/b1 --logfile b1/build.log nwchem_7.2.3-7.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.rcYt5Guf/pbuilderrc_6Wbg --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.rcYt5Guf/b2 --logfile b2/build.log nwchem_7.2.3-7.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' I: uname -a - Linux infom02-amd64 6.11.10+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.11.10-1~bpo12+1 (2024-12-19) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-28-cloud-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.119-1 (2024-11-22) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2569025/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1219633/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -333,7 +365,7 @@ Get: 185 http://deb.debian.org/debian unstable/main amd64 python3.12-dev amd64 3.12.8-3 [505 kB] Get: 186 http://deb.debian.org/debian unstable/main amd64 python3-dev amd64 3.12.8-1 [26.1 kB] Get: 187 http://deb.debian.org/debian unstable/main amd64 libscalapack-mpich-dev amd64 2.2.1-7+b1 [11.3 kB] -Fetched 170 MB in 5s (33.9 MB/s) +Fetched 170 MB in 2s (84.6 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.12-minimal:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19858 files and directories currently installed.) @@ -938,8 +970,8 @@ Setting up tzdata (2024b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Feb 2 06:49:27 UTC 2026. -Universal Time is now: Mon Feb 2 06:49:27 UTC 2026. +Local time is now: Tue Dec 31 02:52:02 UTC 2024. +Universal Time is now: Tue Dec 31 02:52:02 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -1139,7 +1171,11 @@ fakeroot is already the newest version (1.36.2-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/nwchem-7.2.3/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../nwchem_7.2.3-7_source.changes +I: user script /srv/workspace/pbuilder/1219633/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/1219633/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/nwchem-7.2.3/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../nwchem_7.2.3-7_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.3-7 dpkg-buildpackage: info: source distribution unstable @@ -1167,20 +1203,20 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$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 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" >> 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_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo "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 >> NWCHEM_CONFIG @@ -1474,8 +1510,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/bq' Making realclean in cons make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/cons' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libcons.a make clean @@ -1912,7 +1946,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/ddscf' Making realclean in gradients make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/gradients' -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libgradients.a make clean @@ -9418,11 +9451,11 @@ `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 -echo "# Request modules from user: pnnl" >> nwchem_config.h for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ @@ -9454,16 +9487,16 @@ `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 for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG @@ -10973,9 +11006,9 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/basis' Compiling basis.F... Compiling bas_input.F... +Compiling bas_contrib.F... Compiling bas_checksum.F... Compiling basisP.F... -Compiling bas_contrib.F... Compiling bas_blas.F... Compiling bas_blasP.F... Compiling bas_vec_info.F... @@ -11014,8 +11047,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' Compiling geom.F... Compiling geom_input.F... -Compiling geom_3d.F... Compiling geom_input2.F... +Compiling geom_3d.F... Compiling geom_2d.F... Compiling geom_1d.F... Compiling geom_numcore.F... @@ -11024,6 +11057,14 @@ Compiling geom_freeze.F... Compiling geom_fragment.F... Compiling geom_getsym.F... +geom_freeze.F:54:49: + + 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then + | 2 +...... + 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -11040,14 +11081,6 @@ 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -geom_freeze.F:54:49: - - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 -...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' geom_input.F:361:57: @@ -11065,6 +11098,7 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling geom_hnd.F... geom.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -11089,7 +11123,6 @@ 3367 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling geom_hnd.F... geom_hnd.F:4628:12: 4627 | 120 DO 260 NR=1,N2 @@ -11115,8 +11148,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' Making libraries in inp make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/inp' -Compiling c_inp.c... Compiling hnd_rdfree.F... +Compiling c_inp.c... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/inp' Compiling inp.F... Compiling inp_irange.F... @@ -11216,12 +11249,12 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/pstat' Making libraries in rtdb make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' Making all in hdbm +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling rtdb_f2c.c... Compiling rtdb.c... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling rtdb_seq.c... Compiling context.c... Compiling context_f2c.c... @@ -11286,6 +11319,14 @@ Compiling task.F... Compiling task_input.F... Compiling task_shell_input.F... +task_thermo.F:80:61: + + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11302,14 +11343,15 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_thermo.F:80:61: +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)). + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling task_num_grad.F... task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -11318,6 +11360,14 @@ 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_hessian.F:247:53: + + 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) + | 2 +...... + 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11358,14 +11408,6 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_hessian.F:247:53: - - 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) - | 2 -...... - 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_gradient.F:560:50: 320 | $ numerical)) numerical = .false. @@ -11382,17 +11424,6 @@ 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_num_grad.F... -task_et.F:46:57: - - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 -...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_vscf.F... -Compiling task_property.F... task.F:180:50: 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) @@ -11401,6 +11432,8 @@ 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling task_vscf.F... +Compiling task_property.F... Compiling task_dntmc.F... Compiling task_bsse.F... Compiling task_jefftce.F... @@ -11439,22 +11472,6 @@ 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_gwmol.F:82:53: - - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_gwmol.F:131:58: - - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -11479,6 +11496,22 @@ 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)) + | 2 +...... + 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_gwmol.F:131:58: + + 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -11537,9 +11570,10 @@ Compiling opprint.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... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -11550,7 +11584,6 @@ 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... @@ -11561,8 +11594,8 @@ Compiling sym_geom_prj.F... Compiling cross_prod.F... Compiling sym_op_cname.F... -Compiling deter3.F... Compiling sym_pr_ops.F... +Compiling deter3.F... Compiling sym_op_clsfy.F... Compiling sym_tr_bs_op.F... Compiling sym_bs_irrep.F... @@ -11608,10 +11641,10 @@ 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 ga_iter_diag.F... Compiling nga_idamax.F... Compiling ga_pcg_min.F... Compiling line_search.F... @@ -11619,11 +11652,6 @@ Compiling ga_ran_fill.F... Compiling ga_mix.F... Compiling ga_list.F... -Compiling ga_it_proj.F... -Compiling ga_screen.F... -Compiling ga_get_diag.F... -Compiling fortchar.c... -Compiling seq_output.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -11632,8 +11660,15 @@ 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling ga_it_proj.F... +Compiling ga_screen.F... +Compiling ga_get_diag.F... +Compiling fortchar.c... +Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... +Compiling two_ind_trn.F... +Compiling util_pname.F... fortchar.c: In function 'fcrcv_': fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); @@ -11641,8 +11676,6 @@ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ -Compiling two_ind_trn.F... -Compiling util_pname.F... Compiling sread.F... util_ch_brd.F:35:42: @@ -11653,6 +11686,14 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling swrite.F... +util_sgroup.F:168:54: + + 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) + | 2 + 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) + 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling banner.f... Compiling util_print.F... swrite.F:17:62: @@ -11663,8 +11704,8 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -Compiling util_module_avail.F... cp util_v_stub.F util_version.F +Compiling util_module_avail.F... Compiling util_nwchem_version.F... Compiling util_ga_version.F... Compiling util_nwchem_paper.F... @@ -11672,19 +11713,11 @@ Compiling utilc_nwchem_srcdir.c... Compiling mk_fit_xf.F... Compiling int_2c_ga.F... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ma_solve.F... Compiling ga_local_mdot.F... +Compiling util_cpusec.F... Compiling util_wallsec.F... Compiling gather.f... -Compiling util_cpusec.F... Compiling scatter.f... Compiling ga_trace_dg.F... Compiling lcopy.f... @@ -11695,6 +11728,7 @@ Compiling util_rtdb_speak.F... Compiling util_file_copy.c... Compiling util_file_unlink.c... +Compiling util_system.c... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -11703,8 +11737,8 @@ 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_system.c... Compiling util_sleep.c... +Compiling util_rtdb_state.F... util_file_copy.c: In function 'util_file_parallel_copy': util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; @@ -11712,7 +11746,6 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ -Compiling util_rtdb_state.F... Compiling ecce_print.c... Compiling util_random.F... Compiling util_job.F... @@ -11742,26 +11775,7 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling util_erf.F... -Compiling util_cflush.c... -moeig_read.F:69:45: - - 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 - 68 | if (ok .eq. 1) then - 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_ascii_plot.F... -Compiling util_length_scale.F... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11770,6 +11784,15 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util_cflush.c... +bgj.F:399:60: + + 69 | & 1, itype)) then + | 2 +...... + 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -11778,7 +11801,6 @@ 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling ga_it2.F... util_md.F:184:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -11803,6 +11825,17 @@ 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) +moeig_read.F:69:45: + + 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status + | 2 + 68 | if (ok .eq. 1) then + 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling util_ascii_plot.F... +Compiling util_length_scale.F... +Compiling ga_it2.F... Compiling ga_lkain_ext.F... Compiling ma_print.F... Compiling freeze_input.F... @@ -11832,6 +11865,7 @@ 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)). +Compiling util_eaf_test.F... ga_it2.F:993:51: 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) @@ -11968,7 +12002,49 @@ 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_eaf_test.F... +Compiling util_sf_test.F... +ga_extra.F:52:47: + + 44 | call ga_get(g_a, i, i, j, j, number, 1) + | 2 +...... + 52 | call ga_get(g_a, i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_extra.F:54:46: + + 46 | call ga_put(g_a,i, i, j, j, number, 1) + | 2 +...... + 54 | call ga_put(g_a,i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling ga_lkain_2cpl3.F... +util_dra_test.F:101:38: + + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 +...... + 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:18: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:26: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling util_io.F... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -12041,55 +12117,6 @@ 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)). -ga_extra.F:52:47: - - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 -...... - 52 | call ga_get(g_a, i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_sf_test.F... -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:18: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:26: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling ga_lkain_2cpl3.F... -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... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -12122,11 +12149,8 @@ 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_mygabcast.c... -Compiling util_getppn.c... -Compiling util_units.F... -Compiling util_align.F... -Compiling util_intrsc2008.F... +Compiling util_xyz.F... +Compiling util_ma.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -12135,7 +12159,6 @@ 111 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling util_fadvise.c... ga_lkain_2cpl3.F:1259:22: 347 | if (odebug) call ga_print(g_a) @@ -12160,16 +12183,26 @@ 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_mpinap.c... +Compiling ga_lkain_2cpl3_ext.F... +Compiling util_dgeev.F... +Compiling util_nwsort.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then | ^ Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] +Compiling util_mygabcast.c... ga_lkain_2cpl3.F:602:20: 602 | logical debug1 | ^ note: 'debug1' was declared here +Compiling util_getppn.c... +Compiling util_units.F... +Compiling util_align.F... +Compiling util_intrsc2008.F... +Compiling util_fadvise.c... ./util_scalapack_info.bash Compiling ga_conjg.F... Compiling nwmolden.F... @@ -12191,11 +12224,18 @@ Compiling erfc.c... Compiling linux_printaff.c... Compiling linux_setfpucw.c... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' Making all in md5 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' Compiling util_version.F... Compiling util_scalapack_info.F... +Compiling md5wrap.c... +Compiling md5.c... +md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] + 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) + | ^~~~~~~~~~~~~~~~~~~~~~ +/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include > dependencies +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -12246,13 +12286,6 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling md5wrap.c... -Compiling md5.c... -md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] - 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) - | ^~~~~~~~~~~~~~~~~~~~~~ -/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include > dependencies -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling ga_matpow.F... @@ -12261,13 +12294,10 @@ Compiling dabsmax.F... Compiling dfill.F... Compiling ifill.f... -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a Compiling mabyte_fill.F... Compiling zfill.f... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' Compiling ga_it_lsolve.F... +Compiling ga_it_orth.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12276,16 +12306,11 @@ 134 | call ifill(ndo, 0, unpacked(i2-base), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). -Compiling ga_it_orth.F... Compiling ga_orthog.F... Compiling idamin.f... Compiling util_jacobi.F... -Compiling stpr_sjacobi.F... Compiling util_rsg.f... -Compiling util_memcpy.c... -Compiling ga_accback.c... -Compiling ga_asymmetr.c... -Compiling util_gnxtval.c... +Compiling stpr_sjacobi.F... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -12296,6 +12321,14 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a +Compiling util_memcpy.c... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +Compiling ga_accback.c... +Compiling ga_asymmetr.c... +Compiling util_gnxtval.c... Compiling nxtask.F... Compiling util_mirror.F... Compiling ga_copy_dz.F... @@ -12314,14 +12347,12 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -Compiling icopy.f... nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -Compiling dsum.f... -Compiling dgefa.f... util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ +Compiling icopy.f... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -12330,6 +12361,8 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling dsum.f... +Compiling dgefa.f... Compiling zsum.f... dgami.f:351:72: @@ -12399,67 +12432,27 @@ Compiling mgscs.c... Compiling pscale.c... Compiling clustrxx5.c... -Compiling clustrxx4.c... Compiling pstein4.c... Compiling pstein5.c... Compiling peigs_dlasq1.c... +Compiling clustrxx4.c... Compiling b_ortho.c... Compiling chol_bcst.c... Compiling choleski9.c... +chol_bcst.c: In function 'chol_pipe_bcast': +chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 97 | Integer *junk, k, isize; + | ^~~~~ Compiling ci_entry.c... -clustrfix.c: In function 'clustrfix_': -clustrxx4.c: In function 'clustrinv4_': -clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 84 | DoublePrecision eps; - | ^~~ -clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~ -clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~~~ -clustrxx5.c: In function 'clustrinv5_': -clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 139 | DoublePrecision eps, xj1, xj2; - | ^~~ -clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 134 | Integer me; - | ^~ -clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] - 128 | Integer j, num_cls, num_all_cls; - | ^~~~~~~~~~~ -clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] - 127 | Integer jblk, nblk; - | ^~~~ -clustrfix.c: At top level: -clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] - 62 | static Integer clustr_check(c1, cn, imin, imax) - | ^~~~~~~~~~~~ b_ortho.c: In function 'b_ortho': +peigs_dlasq1.c: In function 'peigs_dlasq1': +mgscs.c: In function 'mgscs': +peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 33 | printf(" error in ylasq1 info = %d \n", *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -12480,6 +12473,12 @@ | ~~ | | | Integer {aka long int} +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -12490,9 +12489,13 @@ | ~~ | | | Integer {aka long int} -clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~ +peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 34 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pstein5.c: In function 'pstein5': pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; @@ -12506,18 +12509,6 @@ pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~~~~ -chol_bcst.c: In function 'chol_pipe_bcast': -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ -mgscs.c: In function 'mgscs': -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pstein5.c: In function 'pstein5': pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -12538,6 +12529,23 @@ | ~~~~~~ | | | Integer {aka long int} +peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c: In function 'clustrfix_': +clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ +clustrxx4.c: In function 'clustrinv4_': pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 300 | printf( " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -12558,7 +12566,98 @@ | ~~~~~~ | | | Integer {aka long int} +clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 84 | DoublePrecision eps; + | ^~~ +clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~ +clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ +clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~ + | | + | Integer {aka long int} +pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~ + | | + | Integer {aka long int} +clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ +pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~~~ + | | + | Integer {aka long int} +clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 139 | DoublePrecision eps, xj1, xj2; + | ^~~ +clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 134 | Integer me; + | ^~ +clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] + 128 | Integer j, num_cls, num_all_cls; + | ^~~~~~~~~~~ +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ +choleski9.c: In function 'sub_chol0': +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ +clustrfix.c: At top level: +clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] + 62 | static Integer clustr_check(c1, cn, imin, imax) + | ^~~~~~~~~~~~ +clustrxx5.c: In function 'clustrinv5_': +clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~ ci_entry.c: In function 'ci_entry': +Compiling conjug22.c... ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); | ~^ ~~~ @@ -12591,26 +12690,6 @@ | | | | int Integer {aka long int} | %ld -pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~ - | | - | Integer {aka long int} -pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~ - | | - | Integer {aka long int} ci_entry.c:321:56: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~ @@ -12623,16 +12702,6 @@ | | | | int Integer {aka long int} | %ld -pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~~~ - | | - | Integer {aka long int} ci_entry.c:335:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 335 | printf(" Peigs: ci_size_ node %d : Mapping problem\n", *me); | ~^ ~~~ @@ -12676,6 +12745,7 @@ | | | | int Integer {aka long int} | %ld +Compiling de_sym.c... ci_entry.c:409:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 409 | printf("fil_mapvec_ %d \n", i); | ~^ ~ @@ -12724,40 +12794,12 @@ | | | | int Integer {aka long int} | %ld -peigs_dlasq1.c: In function 'peigs_dlasq1': -peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 33 | printf(" error in ylasq1 info = %d \n", *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld ci_entry.c:433:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 433 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 34 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ -peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ ci_entry.c:435:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 435 | printf("fil_mapvec_ %d \n", i); | ~^ ~ @@ -12779,20 +12821,12 @@ | | | | int Integer {aka long int} | %ld -Compiling conjug22.c... -choleski9.c: In function 'sub_chol0': -Compiling de_sym.c... -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ Compiling exit.c... de_sym.c: In function 'un_load': de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] 250 | Integer indx, jndx, j, k, icount; | ^~~~~~ +Compiling exit2.c... conjug22.c: In function 'lsl_conjugation2': conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; @@ -12800,7 +12834,6 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ -Compiling exit2.c... Compiling forLL.c... exit.c: In function 'g_exit2_': exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] @@ -12835,7 +12868,6 @@ | int Integer {aka long int} | %ld Compiling forLU.c... -Compiling gmax.c... exit2.c: In function 'l_exit_': exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); @@ -12849,35 +12881,35 @@ | | | | int Integer {aka long int} | %ld +Compiling gmax.c... Compiling inverse.c... Compiling lu_mxm2.c... Compiling mapdif.c... Compiling mapdif1.c... Compiling matmax.c... -inverse.c: In function 'pipe_bcst_prev_col': mapdif.c: In function 'mapdif_': -inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 91 | Integer *junk, *ptr, k, isize; - | ^~~~~ -inverse.c: In function 'inverseL': mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 77 | Integer me; | ^~ -inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 225 | Integer length; - | ^~~~~~ mapdif1.c: In function 'mapdif1_': mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 79 | Integer me; | ^~ +inverse.c: In function 'pipe_bcst_prev_col': +inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 91 | Integer *junk, *ptr, k, isize; + | ^~~~~ +inverse.c: In function 'inverseL': +inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 225 | Integer length; + | ^~~~~~ Compiling mdif2b.c... Compiling mdiff1.c... Compiling mdiff2.c... -Compiling memreq.c... Compiling memreq_f.c... +Compiling memreq.c... Compiling mgs5.c... Compiling mxm25.c... -Compiling mxm5x.c... memreq.c: In function 'memreq_': memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); @@ -12891,10 +12923,22 @@ | | | | int Integer {aka long int} | %ld +memreq_f.c: In function 'fmemreq_': +memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; | ^~~~~~ -memreq_f.c: In function 'fmemreq_': memreq.c:105:32: warning: variable 'ptr_mxm25' set but not used [-Wunused-but-set-variable] 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; | ^~~~~~~~~ @@ -12922,18 +12966,7 @@ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ -memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +Compiling mxm5x.c... Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... @@ -12971,38 +13004,19 @@ | ~~ | | | Integer {aka long int} -Compiling pdspgv_c.c... -Compiling pdspgvx.c... pdspev_c.c: In function 'pdspev': -pdspevx.c: In function 'pdspevx': pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 353 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); | ~^ ~~~~~~ | | | | int Integer {aka long int} | %ld -pdspevx.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -13055,125 +13069,11 @@ | | | | int Integer {aka long int} | %ld +Compiling pdspgv_c.c... pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ -pdspevx.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspevx.c:455:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 456 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspevx.c:455:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 456 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspevx.c:482:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 483 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspevx.c:482:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 483 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspevx.c:498:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 498 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:523:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 523 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:1068:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] - 289 | Integer iscale; - | ^~~~~~ -pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~ -pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] - 278 | DoublePrecision fnormA; - | ^~~~~~ -pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~~ -pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~ -pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] - 267 | isize, nZ2, - | ^~~ -pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 266 | nproc, itmp, - | ^~~~~ +Compiling pdspgvx.c... Compiling pdsptri.c... pdspgv_c.c: In function 'pdspgv': pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] @@ -13251,7 +13151,6 @@ pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 229 | Integer i, j, k, isize, msize, me, nproc; | ^~~~~ -Compiling peigs_cmod.f... pdspgvx.c: In function 'pdspgvx': pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13273,7 +13172,6 @@ | ~~~~~~ | | | Integer {aka long int} -Compiling pipe_fut.c... pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -13344,7 +13242,6 @@ | | | | int Integer {aka long int} | %ld -Compiling pmmLSL.c... pdspgvx.c:740:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ @@ -13357,14 +13254,145 @@ | | | | int Integer {aka long int} | %ld -Compiling pmmLUL.c... pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -Compiling pmmlsl2.c... +pdspevx.c: In function 'pdspevx': +pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 353 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspevx.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx.c:455:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 456 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspevx.c:455:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 456 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx.c:482:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 483 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspevx.c:482:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 483 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx.c:498:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 498 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:523:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 523 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:1068:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] + 289 | Integer iscale; + | ^~~~~~ +pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ +pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ +pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ +pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~ +pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] + 278 | DoublePrecision fnormA; + | ^~~~~~ +pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] + 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, + | ^~~~~~~ +pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] + 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, + | ^~~~~~ +pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] + 267 | isize, nZ2, + | ^~~ +pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 266 | nproc, itmp, + | ^~~~~ pdsptri.c: In function 'pdsptri': pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13430,19 +13458,25 @@ | | | | int Integer {aka long int} | %ld -pmmLUL.c: In function 'pmmLUL': -pmmLSL.c: In function 'pmmLSL': -pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ -pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ +Compiling peigs_cmod.f... +Compiling pipe_fut.c... +Compiling pmmLSL.c... +Compiling pmmLUL.c... +Compiling pmmlsl2.c... pipe_fut.c: In function 'pipe_bcst_fut_col': pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 85 | Integer *junk, *ptr, k, isize; | ^~~~~ Compiling pxerbla.c... +Compiling qsort.c... +pmmLSL.c: In function 'pmmLSL': +pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ +pmmLUL.c: In function 'pmmLUL': +pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ pmmlsl2.c: In function 'pmmlsl2': pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; @@ -13450,8 +13484,6 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ -Compiling qsort.c... -Compiling resid.c... pxerbla.c: In function 'pxerbla2_': pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); @@ -13459,6 +13491,7 @@ | | | | int Integer {aka long int} | %ld +Compiling resid.c... Compiling residual.c... Compiling sfnorm.c... Compiling shellsort.c... @@ -13467,25 +13500,29 @@ Compiling soort.c... Compiling sort.c... Compiling sorteig.c... +Compiling tred22.c... soluf.c: In function 'upperUF_': soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision safeulp; | ^~~~~~~ -Compiling tred22.c... sort.c: In function 'G_count': -sorteig.c: In function 'sorteig': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ +sorteig.c: In function 'sorteig': sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ Compiling treesort3.c... -tred22.c: In function 'tred2': treesort3.c: In function 'reduce_list3': treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] 109 | Integer *junk, k, num_indx; | ^~~~ +Compiling tresid.c... +Compiling util.c... +Compiling xerbla.c... +Compiling mapchk.c... +tred22.c: In function 'tred2': tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); | ~^ ~~ @@ -13498,10 +13535,6 @@ | | | | int Integer {aka long int} | %ld -Compiling tresid.c... -Compiling util.c... -Compiling xerbla.c... -Compiling mapchk.c... Compiling pdiff.c... Compiling pgexit.c... mapchk.c: In function 'mapchk_': @@ -13512,9 +13545,6 @@ 64 | iptr++; | ^~~~ tresid.c: In function 'tresid': -tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] - 118 | DoublePrecision t, derror, normA, ulp, dumb; - | ^~~~ xerbla.c: In function 'xerbla': xerbla.c:45:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 45 | fprintf(stdout, " processor %d \n", mxmynd_()); @@ -13532,8 +13562,19 @@ | ~~~~~ | | | Integer {aka long int} +tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] + 118 | DoublePrecision t, derror, normA, ulp, dumb; + | ^~~~ Compiling reducemap.c... +pgexit.c: In function 'pgexit': +pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld Compiling pstebz10.c... +Compiling pstebz11.c... pdiff.c: In function 'pdiff': pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); @@ -13561,33 +13602,10 @@ | ~~~~~~~~~ | | | Integer {aka long int} -pgexit.c: In function 'pgexit': -pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -Compiling pstebz11.c... Compiling inv_it4.c... -pstebz10.c: In function 'pstebz10_': -Compiling inv_it3.c... Compiling inv_it5.c... -pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 244 | DoublePrecision eps, tmp; - | ^~~ -pstebz10.c:229:24: warning: variable 'safemn' set but not used [-Wunused-but-set-variable] - 229 | DoublePrecision ulp, safemn, onenrm; - | ^~~~~~ -pstebz10.c:229:19: warning: variable 'ulp' set but not used [-Wunused-but-set-variable] - 229 | DoublePrecision ulp, safemn, onenrm; - | ^~~ -pstebz10.c:226:11: warning: variable 'j' set but not used [-Wunused-but-set-variable] - 226 | Integer j, i, i1split, jsplit, blksz; - | ^ -pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 225 | nproc, msize, maxinfo, *i_work, *proclist; - | ^~~~~ +Compiling inv_it3.c... +pstebz10.c: In function 'pstebz10_': pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -13610,6 +13628,25 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ +pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 244 | DoublePrecision eps, tmp; + | ^~~ +pstebz10.c:229:24: warning: variable 'safemn' set but not used [-Wunused-but-set-variable] + 229 | DoublePrecision ulp, safemn, onenrm; + | ^~~~~~ +pstebz10.c:229:19: warning: variable 'ulp' set but not used [-Wunused-but-set-variable] + 229 | DoublePrecision ulp, safemn, onenrm; + | ^~~ +pstebz10.c:226:11: warning: variable 'j' set but not used [-Wunused-but-set-variable] + 226 | Integer j, i, i1split, jsplit, blksz; + | ^ +pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 225 | nproc, msize, maxinfo, *i_work, *proclist; + | ^~~~~ +inv_it5.c: In function 'inv_it5': +inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 72 | DoublePrecision xj, sep; + | ^~~ inv_it4.c: In function 'inv_it4': inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 78 | DoublePrecision xj, sep; @@ -13617,10 +13654,14 @@ inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; | ^~~~~~ -inv_it5.c: In function 'inv_it5': -inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 72 | DoublePrecision xj, sep; - | ^~~ +Compiling peigs_tldlfact.c... +Compiling clustrf5.c... +Compiling r_ritz.c... +Compiling gdot.F... +clustrf5.c: In function 'clustrf5_': +clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] + 188 | DoublePrecision ortol, xj, sepfine; + | ^~~~~ pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -13633,10 +13674,13 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ -Compiling peigs_tldlfact.c... -Compiling clustrf5.c... -Compiling r_ritz.c... -Compiling gdot.F... +r_ritz.c: In function 'r_ritz_': +r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~~~ +r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~ pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -13649,17 +13693,6 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ -r_ritz.c: In function 'r_ritz_': -r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~~~ -r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~ -clustrf5.c: In function 'clustrf5_': -clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] - 188 | DoublePrecision ortol, xj, sepfine; - | ^~~~~ clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ @@ -13675,16 +13708,15 @@ Compiling damax.f... Compiling dlaebz2.F... Compiling dstebz3.F... -Compiling heapsort.f... Compiling neblw2.F... Compiling dgetavec.F... +Compiling heapsort.f... Compiling dgetavec2.f... Compiling dgetavec3.f... Compiling types1.f... Compiling xerbl2.f... Compiling menode.f... Compiling pairup.f... -Compiling xstop.f... neblw2.F:123:72: 123 | RETURN @@ -13695,6 +13727,7 @@ 35 | INTEGER FUNCTION NEBLW2(N, V, D, E, WORK, INFO ) | ^ note: '__result_neblw2' was declared here +Compiling xstop.f... dstebz3.F:501:18: 501 | IF( GU.LT.WL ) THEN @@ -13759,6 +13792,11 @@ 84 | integer srcpos | ^ Warning: 'srcpos' may be used uninitialized [-Wmaybe-uninitialized] +mxsubs.F:571:21: + + 571 | ireslt = mxwrit (data,isize,ito,itype) + | ^ +Warning: 'ireslt' may be used uninitialized [-Wmaybe-uninitialized] mxcombv1.F:342:72: 342 | prtnr = nodel(prtlpos+1) @@ -13769,11 +13807,6 @@ 135 | integer prtnr, prtlpos | ^ note: 'prtlpos' was declared here -mxsubs.F:571:21: - - 571 | ireslt = mxwrit (data,isize,ito,itype) - | ^ -Warning: 'ireslt' may be used uninitialized [-Wmaybe-uninitialized] make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/comm' (cd ./ctof; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/ctof' @@ -13788,6 +13821,7 @@ Compiling pdspgv_f.c... Compiling pdspgvx_f.c... Compiling resid_f.c... +Compiling residual_f.c... bortho_f.c: In function 'bortho_': bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", @@ -13819,7 +13853,6 @@ | ~~ | | | Integer {aka long int} -Compiling residual_f.c... ortho_f.c: In function 'ortho_': ortho_f.c:115:46: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", @@ -13878,33 +13911,6 @@ | | | | int Integer {aka long int} | %ld -pdspev_f.c: In function 'pdspev_': -pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 148 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 148 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspev_f.c:159:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdspgv_f.c: In function 'pdspgv_': pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13932,6 +13938,33 @@ | | | | int Integer {aka long int} | %ld +pdspev_f.c: In function 'pdspev_': +pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspev_f.c:159:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgvx_f.c: In function 'pdspgvx_': pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -14025,16 +14058,8 @@ Compiling cons.F... Compiling cons_utils.F... Compiling cons_springs.F... -Compiling cons_rtdb.F... Compiling cons_data.F... -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling cons_rtdb.F... cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then @@ -14051,6 +14076,14 @@ 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cons.F:564:20: + + 564 | > mt_int,1,nfa) + | 1 +...... + 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) @@ -14110,6 +14143,11 @@ Compiling int_1e3ov.F... Compiling int_1estv.F... Compiling int_2e2c.F... +Compiling int_acc.F... +Compiling int_2e3c.F... +Compiling int_canon.F... +Compiling int_chk_init.F... +Compiling int_chk_sh.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -14117,18 +14155,13 @@ :11:0: note: this is the location of the previous definition -Compiling int_2e3c.F... -Compiling int_acc.F... -Compiling int_chk_init.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS Warning: "USE_TEXAS" redefined -Compiling int_canon.F... :11:0: 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... @@ -14141,6 +14174,7 @@ Compiling int_l2e3c.F... Compiling int_lgen1e.F... Compiling int_mem.F... +Compiling int_mpolel.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -14149,11 +14183,14 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling int_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... +Compiling intd_1eov.F... +Compiling intd_1eke.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -14162,10 +14199,6 @@ 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling int_term.F... -Compiling intd_1eh1.F... -Compiling intd_1eov.F... -Compiling intd_1eke.F... Compiling int_1er.F... Compiling intd_2e2c.F... Compiling intd_2e3c.F... @@ -14173,8 +14206,6 @@ Compiling intd_init.F... Compiling intd_1e3ov.F... Compiling intbd_init4c.F... -Compiling intbd_2e4c.F... -Compiling intbdd_init4c.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -14199,19 +14230,13 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intbd_2e4c.F... +Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... -Compiling intdd_1eh1.F... Compiling intd_mpolel.F... +Compiling intdd_1eh1.F... Compiling intdd_1eov.F... Compiling intdd_2e2c.F... -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -14239,17 +14264,20 @@ Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... +intd_init.F:368:50: + + 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling intp_1eke.F... Compiling intp_1eov.F... 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_mpolel.F... -Compiling intp_txyz.F... -Compiling intpd_1e1cpe.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -14258,6 +14286,11 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intp_1e1cpe.F... +Compiling intp_2e3ct.F... +Compiling intp_mpolel.F... +Compiling intp_txyz.F... +Compiling intpd_1e1cpe.F... Compiling intpd_1eke.F... Compiling intpd_1eov.F... Compiling intpd_1epe.F... @@ -14318,8 +14351,8 @@ Compiling hf1.F... Compiling hf1mke3.f... Compiling hf1mkr.f... -Compiling hf1set3.F... Compiling hf2.F... +Compiling hf1set3.F... Compiling hf2mkr.F... Compiling hf2oi.f... Compiling hf3OIs.f... @@ -14542,8 +14575,8 @@ Compiling hf2d_2a.F... Compiling hf2d_2b.F... Compiling hf2d_2a2b.F... -Compiling hf2d_3a2b.F... Compiling hf2d_3a.F... +Compiling hf2d_3a2b.F... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... Compiling hf2PRtoAB.f... @@ -14609,36 +14642,6 @@ 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:102:72: - - 102 | call doblock2(ibl,bl(ijblock),idoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:106:72: - - 106 | call doblock2(kbl,bl(klblock),jdoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -14669,21 +14672,6 @@ 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:126:72: - - 126 | call get_nparts(isupb,bl(isbl_part),nparts) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: - - 134 | * bl(isbl_copy) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) @@ -14704,21 +14692,6 @@ 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: - - 134 | * bl(isbl_copy) ) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: - - 136 | * bl(isbl_copy),maxsize) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: - - 136 | * bl(isbl_copy),maxsize) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) @@ -14734,11 +14707,6 @@ 485 | * bl(iqorder),ngcont) | 1 Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:485:72: 485 | * bl(iqorder),ngcont) @@ -14749,31 +14717,6 @@ 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:493:72: 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) @@ -14804,26 +14747,11 @@ 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -14854,86 +14782,6 @@ 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) @@ -14979,41 +14827,11 @@ 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) @@ -15044,6 +14862,11 @@ 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:102:72: + + 102 | call doblock2(ibl,bl(ijblock),idoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:939:72: 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) @@ -15059,236 +14882,216 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -assemblx.F: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: +spec_calcint.F:106:72: - 1506 | * bl(indx),ij3b,kl3b) + 106 | call doblock2(kbl,bl(klblock),jdoit) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1519:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: - 1519 | * bl(indx), ij3b,kl3b) + 111 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1531:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: - 1531 | * bl(indx)) + 111 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1543:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 1543 | * bl(indx)) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1555:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 1555 | * bl(indx)) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1567:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 1567 | * bl(indx)) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1582:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:126:72: - 1582 | * lck,lcij,bl(indx)) + 126 | call get_nparts(isupb,bl(isbl_part),nparts) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1593:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: - 1593 | * lcl,lcij,bl(indx)) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1604:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: - 1604 | * lci,lckl,bl(indx)) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1615:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: - 1615 | * lcj,lckl,bl(indx)) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1626:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: - 1626 | * lcij,lckl,bl(indx)) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 680 | * bl(idx1),bl(indx), ijenx,klenx) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 680 | * bl(idx1),bl(indx), ijenx,klenx) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:698:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 698 | * bl(idx1),bl(indx), ijenx,klenx) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:698:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 698 | * bl(idx1),bl(indx), ijenx,klenx) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:715:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 715 | * bl(idx2),bl(indx), ijenx,klenx) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:715:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 715 | * bl(idx2),bl(indx), ijenx,klenx) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 733 | * bl(idx2),bl(indx), ijenx,klenx) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 733 | * bl(idx2),bl(indx), ijenx,klenx) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:748:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 748 | * bl(idx1),bl(indx),ij3b,kl3b) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:748:72: +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 748 | * bl(idx1),bl(indx),ij3b,kl3b) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 761 | * bl(idx2),bl(indx), ij3b,kl3b) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 761 | * bl(idx2),bl(indx), ij3b,kl3b) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 773 | * bl(idx1),bl(idx2),bl(indx)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 773 | * bl(idx1),bl(idx2),bl(indx)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 773 | * bl(idx1),bl(idx2),bl(indx)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: +Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 785 | * bl(idx1),bl(idx2),bl(indx)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 785 | * bl(idx1),bl(idx2),bl(indx)) + 379 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 785 | * bl(idx1),bl(idx2),bl(indx)) + 379 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 797 | * bl(idx1),bl(idx2),bl(indx)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 797 | * bl(idx1),bl(idx2),bl(indx)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:797:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 797 | * bl(idx1),bl(idx2),bl(indx)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 809 | * bl(idx1),bl(idx2),bl(indx)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: - 809 | * bl(idx1),bl(idx2),bl(indx)) + 406 | * bl(isymm),nblspec) | 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_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: - 809 | * bl(idx1),bl(idx2),bl(indx)) + 406 | * bl(isymm),nblspec) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: +Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: +Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: +Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) @@ -15304,11 +15107,6 @@ 1455 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' 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) spec_calcint.F:1455:72: 1455 | * isbl_size,isbl_point) @@ -15324,31 +15122,6 @@ 1459 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' 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) spec_calcint.F:893:72: 893 | * isbl_size,isbl_point) @@ -15369,16 +15142,6 @@ 897 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' 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) spec_calcint.F:1793:72: 1793 | * isbl_size,isbl_point) @@ -15464,42 +15227,6 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:55:72: - - 55 | * bl(ibuf2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:64:72: - - 64 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:69:72: - - 69 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:76:72: - - 76 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:81:72: - - 81 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:91:72: - - 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:96:72: - - 96 | * bl(iaax),bl(ibbx),bl(iccx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -Compiling precalc2.F... amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) @@ -15545,6 +15272,106 @@ 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) spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) @@ -15570,6 +15397,26 @@ 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +assemblx.F: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) spec_block.F:122:72: 122 | * bl(mxsize),bl(mxpair)) @@ -15590,6 +15437,56 @@ 122 | * bl(mxsize),bl(mxpair)) | 1 Warning: Type mismatch in argument 'mxpair' 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) spec_block.F:41:72: 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) @@ -15600,11 +15497,41 @@ 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +assemblx.F: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) 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) +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) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) @@ -15635,6 +15562,114 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: + + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: + + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: + + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: + + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: + + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: + + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: + + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: + + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: + + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: + + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: + + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: + + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: + + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: + + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:55:72: + + 55 | * bl(ibuf2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:64:72: + + 64 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:69:72: + + 69 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:76:72: + + 76 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:81:72: + + 81 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:91:72: + + 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:96:72: + + 96 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +Compiling precalc2.F... +Compiling prepint.F... +Compiling lab_reorder.F... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -15658,22 +15693,6 @@ 1159 | common /ganz/ lcore,iov,last,nganz(67) | 1 Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) -texas_face.F:523:25: - - 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) -texas_face.F:1757:25: - - 1757 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) -texas_face.F:1917:25: - - 1917 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) -Compiling prepint.F... precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -15714,6 +15733,11 @@ 341 | * nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:523:25: + + 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) precalc2.F:351:72: 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) @@ -15754,7 +15778,16 @@ 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling lab_reorder.F... +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... @@ -15869,7 +15902,6 @@ note: this is the location of the previous definition Compiling uniq_pairs.F... -Compiling transfor.F... uniq_pairs.F:73:72: 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) @@ -15890,8 +15922,8 @@ 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +Compiling transfor.F... Compiling gencon.f... -Compiling derivat.F... gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -15907,6 +15939,8 @@ 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... precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -15947,40 +15981,7 @@ 1606 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here -Compiling convert.f... Compiling test_calc2.f... -Compiling screened_op.F... -Compiling trobsa.F... -trobsa.F:292:72: - - 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) @@ -16021,31 +16022,38 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -precalc2.F:488:24: +Compiling screened_op.F... +Compiling trobsa.F... +trobsa.F:292:72: - 488 | est_ip=1.d0 - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:579:72: + 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: - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:24: + 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: - 517 | est_jp=1.d0 - | ^ -note: 'est_jp' was declared here -precalc2.F:584:72: + 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: - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:25: + 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: - 562 | factab=abs( est_is*est_js ) - | ^ -note: 'factab' was declared here + 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:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -16086,6 +16094,31 @@ 1023 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +precalc2.F:488:24: + + 488 | est_ip=1.d0 + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:579:72: + + 579 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:517:24: + + 517 | est_jp=1.d0 + | ^ +note: 'est_jp' was declared here +precalc2.F:584:72: + + 584 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:562:25: + + 562 | factab=abs( est_is*est_js ) + | ^ +note: 'factab' was declared here trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) @@ -16199,10 +16232,6 @@ 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling ecp_down_m.f... -Compiling ecp_gaussq.f... -Compiling ecp_init_c2s.F... -Compiling ecp_init_con.F... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -16213,6 +16242,10 @@ 20 | double precision wa,wb,wc,zero,half | ^ note: 'wa' was declared here +Compiling ecp_down_m.f... +Compiling ecp_gaussq.f... +Compiling ecp_init_c2s.F... +Compiling ecp_init_con.F... Compiling ecp_int0.F... Compiling ecp_int1.F... Compiling ecp_int2.F... @@ -16244,6 +16277,7 @@ Compiling ecp_local2.F... Compiling ecp_locint1.F... Compiling ecp_skipint.F... +Compiling ecp_t1_Q3asy.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -16254,15 +16288,14 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^ note: 'prefac' was declared here -Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3int.F... Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... -Compiling ecp_ind_var.f... Compiling ecp_t2_p4pow.F... +Compiling ecp_ind_var.f... Compiling ecp_gradient.F... Compiling ecp_grad_a.F... Compiling ecp_grad_b.F... @@ -16290,9 +16323,9 @@ Compiling hnd_init.F... Compiling hnd_set_acc.F... Compiling hnd_stvint.F... +Compiling hnd_sxyz.F... Compiling hnd_txyz.F... Compiling hnd_initd.F... -Compiling hnd_sxyz.F... Compiling hnd_d1emem.F... Compiling hnd_stvintd.F... hnd_sxyz.F:18:52: @@ -16482,6 +16515,12 @@ 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... +Compiling rel_SSSS.F... +Compiling rel_init_con.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ @@ -16490,16 +16529,11 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -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 dmd_input.F... Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... +Compiling rel_oneld_cosmo.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -16508,8 +16542,6 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_oneld_cosmo.F... -Compiling rel_2e4cd_sf.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -16518,6 +16550,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_2e4cd_sf.F... Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... @@ -16537,8 +16570,8 @@ Making all in dk make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/dk' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/dk' -Compiling dk_input.F... Compiling int_1edk_ga.F... +Compiling dk_input.F... Compiling dkdiv_energy.F... Compiling int_pxvp_ga.F... Compiling int_1edkso_ga.F... @@ -16589,9 +16622,10 @@ Compiling jacod.F... Compiling denmad.F... Compiling pdfded.F... -Compiling tracd.F... Compiling cmergd.F... +Compiling tracd.F... Compiling densid.F... +Compiling densid_z.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -16600,7 +16634,6 @@ 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling densid_z.F... Compiling oeigd.F... Compiling shalfd.F... Compiling trafsd.F... @@ -16636,20 +16669,17 @@ Making libraries in ddscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' Compiling comp4_bins.F... -Compiling rhf_dens_mo.F... Compiling comp4_insert.F... +Compiling rhf_dens_mo.F... Compiling scf_sym_adap.F... Compiling rhf_fock_2e.F... -Compiling scf_lindep.F... Compiling ga_atom_blk.F... +Compiling scf_lindep.F... Compiling scf.F... Compiling scf_input.F... Compiling schwarz_init.F... Compiling vectors_inp.F... Compiling int_1e_ga.F... -Compiling schwarz_pr.F... -Compiling ga_orth_mos.F... -Compiling schwarz_tidy.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -16666,14 +16696,6 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -scf_lindep.F:69:51: - - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 -...... - 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -16690,12 +16712,17 @@ 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling int2e_balance.F... -Compiling vectors.F... -Compiling scf_sym_scr.F... -Compiling ga_cont_blk.F... -Compiling mull_pop.F... -Compiling matrix_exp.F... +Compiling schwarz_pr.F... +Compiling ga_orth_mos.F... +Compiling schwarz_tidy.F... +scf_lindep.F:69:51: + + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 2 +...... + 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -16712,6 +16739,12 @@ 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling int2e_balance.F... +Compiling vectors.F... +Compiling scf_sym_scr.F... +Compiling ga_cont_blk.F... +Compiling mull_pop.F... +Compiling matrix_exp.F... Compiling scf_pstat.F... Compiling schwarz_max.F... Compiling movecs_proj.F... @@ -16720,9 +16753,26 @@ 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... Compiling print_aoints.F... +movecs_lock.F:77:26: + + 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) + | 2 +...... + 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling fock_2e_b.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -16739,23 +16789,7 @@ 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -movecs_proj.F:181:32: - - 172 | call int_init(rtdb,2,basis_handles) - | 2 -...... - 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -movecs_lock.F:77:26: - - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 -...... - 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_b.F... +Compiling fock_upd_blk.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -16804,7 +16838,6 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... @@ -16813,8 +16846,8 @@ Compiling rohf_wrap.F... Compiling rohf_canon.F... Compiling rohf_k2cf.F... -Compiling rohf_shift.F... Compiling rohf_precon.F... +Compiling rohf_shift.F... Compiling rohf_step.F... scf_vec_guess.F:113:53: @@ -16824,7 +16857,6 @@ 113 | if (.not. rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling rohf_rotate.F... scf_vec_guess.F:134:25: 124 | & 32, 32, g_tmp)) call errquit('scf_v_g: tmp MOs', 0, @@ -16897,6 +16929,7 @@ 337 | & g_tmp, g_tmp2, 0.0d0, g_movecs(2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rohf_rotate.F... scf_vec_guess.F:339:39: 128 | if (.not. ga_destroy(g_movecs)) @@ -16914,6 +16947,14 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling scf_get_info.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)). rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -16966,14 +17007,10 @@ Compiling fock_2e_file.F... Compiling rohf_hxx.F... Compiling rohf_fock.F... -rohf.F:135:14: - - 135 | $ int_mb(k_irs), nmo) - | 1 -...... - 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling rohf_fock2g.F... +Compiling scf_movecs.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -16982,10 +17019,7 @@ 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling rohf_fock2g.F... -Compiling scf_movecs.F... -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -17018,10 +17052,8 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_hessv2.F... Compiling rohf_dens.F... Compiling movecs_phase.F... -Compiling riscf_fock.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -17030,6 +17062,21 @@ 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_fock.F... +Compiling riscf_init.F... +Compiling riscf_list.F... +Compiling riscf_tidy.F... +Compiling riscf_trans.F... +Compiling do_riscf.F... +Compiling riscf_dovecs.F... +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)). vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -17038,7 +17085,6 @@ 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -Compiling riscf_init.F... vectors.F:1162:41: 1156 | ierr = eaf_write(unitno, offset, len1,lgth) @@ -17055,41 +17101,6 @@ 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vectors.F:77:41: - - 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:851:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 851 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:868:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 868 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:952:50: - - 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then - | 2 -...... - 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling riscf_list.F... -Compiling riscf_tidy.F... -Compiling riscf_trans.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -17098,6 +17109,14 @@ 293 | $ g_movec, 1, nbf, voff, nmo, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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) rohf_hessv2.F:294:14: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -17202,19 +17221,34 @@ 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_dovecs.F... -scf_get_info.F:363:58: +vectors.F:851:22: - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 ...... - 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)). + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:868:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: + + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 +...... + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling rohf_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) @@ -17223,7 +17257,6 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling fock_2e_rep.F... Compiling uhf_hessv2.F... Compiling print_integ_list.F... Compiling print_1eints.F... @@ -17261,7 +17294,6 @@ 264 | call ga_orthog_mos(all_bas_han, g_all) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling movecs_pr_anal.F... rohf_scat.F:279:40: 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') @@ -17270,8 +17302,7 @@ 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 rohf_lagr.F... -Compiling rohf_diis.F... +Compiling movecs_pr_anal.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -17280,6 +17311,8 @@ 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling rohf_lagr.F... +Compiling rohf_diis.F... Compiling rhf_fock.F... Compiling multipole.F... Compiling ga_mat_to_vec.F... @@ -17287,6 +17320,17 @@ Compiling localize.F... Compiling int_dip_ga.F... Compiling fock_xc.F... +movecs_frag.F:84:63: + + 56 | $ call errquit('movecs_fragment: no fragment info?',0, + | 2 +...... + 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -17308,27 +17352,6 @@ 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) -Compiling fock_j_fit.F... -movecs_frag.F:84:63: - - 56 | $ call errquit('movecs_fragment: no fragment info?',0, - | 2 -...... - 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... -Compiling rohf_hessv3.F... -Compiling fock_2e_cam.F... -fock_j_fit.F:17:45: - - 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) - | 1 -Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -Compiling ga_get2eri.F... -Compiling scf_frozemb.F... -Compiling print_integrals.F... fock_xc.F:117:54: 103 | & calc_type)) then @@ -17379,9 +17402,20 @@ 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +Compiling ga_get2eri.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 scf_frozemb.F... +Compiling print_integrals.F... Compiling rohf_hessv2_ext.F... Compiling rohf_hessv3_ext.F... Compiling uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -17430,6 +17464,7 @@ 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling scf_dump_evp_input.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -17483,9 +17518,85 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... +localize.F:78:24: + + 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 +...... + 481 | call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +localize.F:80:24: + + 80 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 +...... + 577 | call ga_put(g_c, 1, nbf, s, s, c(1,1), 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +localize.F:85:24: + + 85 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 +...... + 481 | call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +localize.F:87:24: + + 87 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 +...... + 577 | call ga_put(g_c, 1, nbf, s, s, c(1,1), 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +localize.F:126:39: + + 126 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:136:36: + + 136 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:145:36: + + 145 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:195:39: + + 195 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:205:36: + + 205 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:214:36: + + 214 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:722:20: + + 17 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) + | 2 +...... + 722 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +localize.F:867:20: + + 17 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) + | 2 +...... + 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' Making all in fast make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' @@ -17577,84 +17688,6 @@ 1591 | if (odebug) call ga_print(g_grad) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -localize.F:78:24: - - 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 -...... - 481 | call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:80:24: - - 80 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 -...... - 577 | call ga_put(g_c, 1, nbf, s, s, c(1,1), 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:85:24: - - 85 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 -...... - 481 | call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:87:24: - - 87 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 -...... - 577 | call ga_put(g_c, 1, nbf, s, s, c(1,1), 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:126:39: - - 126 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:136:36: - - 136 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:145:36: - - 145 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:195:39: - - 195 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:205:36: - - 205 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:214:36: - - 214 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:722:20: - - 17 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) - | 2 -...... - 722 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -localize.F:867:20: - - 17 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) - | 2 -...... - 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3_ext.F:88:11: 88 | & g_movecs, @@ -17728,7 +17761,6 @@ 916 | integer ilo, ihi, inprim, ingen, itype | ^ note: 'ihi' declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... @@ -17738,9 +17770,6 @@ Compiling solver.F... Compiling vsint.F... Compiling pot_shell.F... -Compiling fastj_direct.F... -Compiling fastj_range.f... -Compiling newfmm.F... solver.F:1030:15: 1029 | do j = 0,lmax @@ -17771,6 +17800,7 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +Compiling fastj_direct.F... vsint.F:999:72: 999 | n4=n5 @@ -17781,18 +17811,6 @@ 999 | n4=n5 | ^ note: 'n5' was declared here -Compiling potential.F... -Compiling sint.F... -anlfit.F:615:72: - - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:42: - - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^ -note: 'ptwo' was declared here fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -17809,11 +17827,30 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sint.F:146:72: +anlfit.F:615:72: - 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:42: + + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^ +note: 'ptwo' was declared here +Compiling fastj_range.f... +Compiling newfmm.F... +anlfit.F:615:72: + + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:42: + + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^ +note: 'ptwo' was declared here +Compiling potential.F... +Compiling sint.F... newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -17830,31 +17867,17 @@ 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: + + 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) sint.F:25:72: 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) | 1 Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -anlfit.F:615:72: - - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:42: - - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^ -note: 'ptwo' was declared here -pot_shell.F:203:72: - - 203 | time_init = time_init + util_cpusec()-start - | ^ -Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] -pot_shell.F:88:52: - - 88 | double precision qm2, qm1, q0, qp1, qp2, start - | ^ -note: 'start' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -17865,36 +17888,16 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' 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:530:37: - - 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:530:41: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^ -note: 'yo' was declared here -newfmm.F:580:72: +pot_shell.F:203:72: - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + 203 | time_init = time_init + util_cpusec()-start | ^ -Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:45: +Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] +pot_shell.F:88:52: - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^ -note: 'zo' was declared here + 88 | double precision qm2, qm1, q0, qp1, qp2, start + | ^ +note: 'start' was declared here fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -17955,6 +17958,36 @@ 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:530:37: + + 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:530:41: + + 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:530:45: + + 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 @@ -18027,19 +18060,11 @@ Compiling moints_dbg.F... Compiling moints_gsh1.F... Compiling moints_mem.F... -Compiling moints_mp2.F... Compiling moints_stats.F... +Compiling moints_mp2.F... Compiling moints_full.F... Compiling sifs0.F... Compiling sifs1.F... -mointdriver.F:96:28: - - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 -...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/moints' moints_mp2.F:167:54: @@ -18081,6 +18106,22 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mointdriver.F:96:28: + + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 +...... + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +sifs1.F:1371:13: + + 911 | & fcore, ibitv, ierr ) + | 2 +...... + 1371 | & wdummy, idummy, ierr ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -18118,14 +18159,6 @@ 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) -sifs1.F:1371:13: - - 911 | & fcore, ibitv, ierr ) - | 2 -...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling moints_cutil.c... Compiling moints_aodisk.F... Compiling moints_2x.F... @@ -18284,8 +18317,8 @@ Compiling grid_inp.F... Compiling xc_inp.F... Compiling conv_inp.F... -Compiling cdft_inp.F... Compiling occup_input.F... +Compiling cdft_inp.F... tol_inp.F:70:57: 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) @@ -18473,10 +18506,13 @@ Compiling dft_symbr.F... Compiling dft_pstat.F... Compiling fukui.F... -Compiling dft_canorg.F... Compiling dft_diagn.F... +Compiling dft_canorg.F... Compiling dft_dump_info.F... Compiling dft_fant.F... +Compiling dft_printinfo.F... +Compiling dft_fock_efield.F... +Compiling dft_frac_mo.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18525,26 +18561,6 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_printinfo.F... -Compiling dft_fock_efield.F... -dft_main0d.F:118:59: - - 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) - | 2 -...... - 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_main0d.F:140:50: - - 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) - | 2 -...... - 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_frac_mo.F... -Compiling dft_spinflip.F... Compiling dft_nwmolden.F... dft_scfutil.F:109:72: @@ -18559,21 +18575,12 @@ 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_quickguess.F... +Compiling dft_spinflip.F... dft_fock_efield.F:95:72: 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -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)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' dft_frac_mo.F:59:9: 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) @@ -18582,6 +18589,31 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_main0d.F:118:59: + + 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) + | 2 +...... + 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_main0d.F:140:50: + + 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) + | 2 +...... + 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_quickguess.F... +dft_canorg.F:221:53: + + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 +...... + 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -18686,6 +18718,7 @@ 2446 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -18696,16 +18729,16 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling dft_dencvg.F... Compiling dft_densm.F... -Compiling dft_mxovl.F... Compiling dft_invdiag.F... Compiling dft_mxspin_ovlp.F... +Compiling dft_mxovl.F... Compiling dft_s2_value.F... Compiling dft_scfcvg.F... Compiling diis_bld12.F... Compiling diis_bsolve.F... Compiling diis_core.F... -Compiling diis_hamwgt.F... Compiling diis_driver.F... +Compiling diis_hamwgt.F... Compiling dft_fdist_init.F... Compiling cdft_util.F... dft_densm.F:103:59: @@ -18748,9 +18781,12 @@ 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_fock.F... Compiling dft_roks_hessv_2e.F... +Compiling dft_roks_hessv.F... +Compiling dft_roks_hessv_xx.F... +Compiling dft_roks_nr_solve.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -18759,12 +18795,16 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_roks_hessv.F... -Compiling dft_roks_hessv_xx.F... -Compiling dft_roks_nr_solve.F... Compiling dft_roks_search_precond.F... +dft_roks_hessv_2e.F:298:57: + + 282 | & calc_type)) then + | 2 +...... + 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling dft_roks_step_energy.F... -Compiling dft_uks_energy.F... dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -18773,16 +18813,11 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_roks_hessv_2e.F:298:57: - - 282 | & calc_type)) then - | 2 -...... - 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_uks_energy.F... Compiling dft_uks_hessv_2e.F... Compiling dft_uks_hessv.F... +Compiling dft_uks_nr_solve.F... +Compiling dft_uks_search_precond.F... dft_cg_solve.F:120:11: 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. @@ -18831,7 +18866,6 @@ 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling dft_uks_nr_solve.F... dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -18856,7 +18890,7 @@ 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... +Compiling dft_uks_step_energy.F... dft_uks_energy.F:331:49: 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then @@ -18865,7 +18899,6 @@ 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_uks_step_energy.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/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 @@ -18892,9 +18925,22 @@ Compiling movecs_anal_so.F... Compiling getv_coul.F... Compiling getv_exch0.F... -Compiling getv_exchX.F... -Compiling getv_exchY.F... -Compiling getv_exchZ.F... +dft_gradients_so.F:486:34: + + 484 | call intdd_init(rtdb,2,nmo) + | 2 + 485 | else + 486 | call intdd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_gradients_so.F:526:33: + + 524 | call intd_init(rtdb,2,nmo) + | 2 + 525 | else + 526 | call intd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -18959,6 +19005,9 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling getv_exchX.F... +Compiling getv_exchY.F... +Compiling getv_exchZ.F... grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -18967,22 +19016,6 @@ 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_gradients_so.F:486:34: - - 484 | call intdd_init(rtdb,2,nmo) - | 2 - 485 | else - 486 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients_so.F:526:33: - - 524 | call intd_init(rtdb,2,nmo) - | 2 - 525 | else - 526 | call intd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling getv_dftxc.F... Compiling sym_mo_adapt_so.F... dft_scf_so.F:310:37: @@ -19102,9 +19135,9 @@ Making all in coulomb make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/coulomb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/coulomb' +Compiling dft_3cincor.F... Compiling dft_mem3c.F... Compiling dft_fitcd.F... -Compiling dft_3cincor.F... Compiling dft_fitvc.F... Compiling dft_genspm.F... Compiling dft_get2eri.F... @@ -19198,6 +19231,10 @@ Compiling xc_bnl.F... Compiling xc_dirac_screened.F... Compiling xc_fitv.F... +Compiling xc_hfexch.F... +Compiling xc_lebedev.F... +Compiling xc_lyp88.F... +Compiling xc_perdew86.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -19206,10 +19243,6 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling xc_hfexch.F... -Compiling xc_lebedev.F... -Compiling xc_lyp88.F... -Compiling xc_perdew86.F... Compiling xc_perdew91.F... Compiling xc_pw91lda.F... Compiling xc_pw91ldag.F... @@ -19222,8 +19255,6 @@ Compiling xc_vwn_4.F... Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... -Compiling xc_fd.F... -Compiling xc_pbe96.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -19234,15 +19265,12 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) +Compiling xc_fd.F... +Compiling xc_pbe96.F... Compiling xc_hcth.F... Compiling xc_xpbe96.F... Compiling xc_xpw91.F... Compiling xc_tarad.F... -Compiling xc_murakn.F... -Compiling xc_mitani.F... -Compiling xc_mitani_dmr.F... -Compiling xc_signf.F... -Compiling xc_gill96.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -19283,13 +19311,12 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +Compiling xc_murakn.F... +Compiling xc_mitani.F... +Compiling xc_mitani_dmr.F... +Compiling xc_signf.F... +Compiling xc_gill96.F... Compiling xc_xmpw91.F... -Compiling xc_xpkzb99.F... -Compiling xc_cpkzb99.F... -Compiling xc_cMpbe96.F... -Compiling xc_xtpss03.F... -Compiling xc_ctpss03.F... -Compiling xc_oep.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -19330,6 +19357,12 @@ 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 localize_sic.F... @@ -19343,10 +19376,102 @@ Compiling xc_op.F... Compiling xc_kop.F... Compiling xc_bc95.F... +xc_pbe96.F:1420:72: + + 1420 | Ec = Ec+nepsc*qwght(n)*fac + | ^ +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:26: + + 30 | double precision fac, facl + | ^ +note: 'fac' was declared here +xc_pbe96.F:934:13: + + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:31: + + 24 | integer ipol, nq, id_cpbe + | ^ +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: + + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:18: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: + + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:25: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'nlfac' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:51: + + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + | ^ +note: 'dfatnumda' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:40: + + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + | ^ +note: 'dfatnumdt' was declared here +xc_pbe96.F:1085:72: + + 1085 | fAtden3 = fAtden2*fAtden + | ^ +Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:124:30: + + 124 | double precision fAtden2 + | ^ +note: 'fatden2' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:34: + + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdt2' was declared here +xc_pbe96.F:1181:72: + + 1181 | B (fAtden4) + | ^ +Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:48: + + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdtda' was declared here Compiling xc_xm05.F... Compiling xc_cm05.F... Compiling xc_xpw6.F... Compiling xc_xvs98.F... +Compiling xc_cvs98.F... +Compiling xc_xm06.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -19457,9 +19582,6 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here -Compiling xc_cvs98.F... -Compiling xc_xm06.F... -Compiling xc_cm06.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -19500,97 +19622,7 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -xc_pbe96.F:1420:72: - - 1420 | Ec = Ec+nepsc*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: - - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: - - 24 | integer ipol, nq, id_cpbe - | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:51: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^ -note: 'dfatnumda' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:40: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^ -note: 'dfatnumdt' was declared here -xc_pbe96.F:1085:72: - - 1085 | fAtden3 = fAtden2*fAtden - | ^ -Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:124:30: - - 124 | double precision fAtden2 - | ^ -note: 'fatden2' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:34: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdt2' was declared here -xc_pbe96.F:1181:72: - - 1181 | B (fAtden4) - | ^ -Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:48: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdtda' was declared here -Compiling xc_spbe96.F... +Compiling xc_cm06.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -19631,6 +19663,7 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here +Compiling xc_spbe96.F... Compiling xc_kt1.F... Compiling xc_ssbD_1.F... Compiling xc_s12x.F... @@ -19856,10 +19889,19 @@ Compiling ts_eval_fnl.F... Compiling ts_tf.F... Compiling ts_vw.F... +xc_xdm.F:29:56: + + 25 | & lxdm)) lxdm = 0 + | 2 +...... + 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling xc_xn12.F... Compiling xc_xscan.F... Compiling xc_cscan.F... Compiling xc_xscanl.F... +Compiling xc_cscanl.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -19870,6 +19912,7 @@ 196 | CC00 = 1.00000D+00 | ^ note: 'cc00' was declared here +Compiling ts_pc.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -20020,7 +20063,7 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here -Compiling xc_cscanl.F... +Compiling xc_xncap.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -20181,17 +20224,9 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -Compiling ts_pc.F... -xc_xdm.F:29:56: - - 25 | & lxdm)) lxdm = 0 - | 2 -...... - 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling xc_xncap.F... Compiling xc_xr2scan.F... +Compiling xc_xr2scanl.F... +Compiling xc_cr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -20252,8 +20287,6 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here -Compiling xc_xr2scanl.F... -Compiling xc_cr2scan.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -20429,7 +20462,6 @@ Compiling grid_list.F... Compiling grid_setspac_params.F... Compiling grid_acc_def.F... -Compiling grid_memory.F... grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -20438,25 +20470,26 @@ 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling grid_update_rtdb.F... -Compiling grid_tasks.F... -Compiling grid_gen_pts.F... -grid_update_rtdb.F:33:66: +Compiling grid_memory.F... +grid_invariant.F:235:19: - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 + 151 | call ycopy(9,0d0,0,qrot, 1) + | 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: + 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: - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 + 107 | call ycopy(9,qrot,1,c,1) + | 1 ...... - 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) + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling grid_update_rtdb.F... +Compiling grid_tasks.F... +Compiling grid_gen_pts.F... grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -20465,14 +20498,6 @@ 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_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_acc_def.F:598:56: 420 | & job_grid_acc)) @@ -20481,19 +20506,32 @@ 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:107:22: +Compiling grid_setspac.F... +grid_update_rtdb.F:33:66: - 107 | call ycopy(9,qrot,1,c,1) - | 1 + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 ...... - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling grid_setspac.F... + 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_neighb.F... Compiling grid_cleanup.F... Compiling grid_gaussq.F... Compiling grid_finpts.F... +Compiling grid_init.F... +Compiling grid_loop.F... +Compiling grid_xcfit.F... +Compiling dftg_loop.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -20518,11 +20556,6 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_init.F... -Compiling grid_loop.F... -Compiling grid_xcfit.F... -Compiling dftg_loop.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -20532,8 +20565,8 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling grid_pscreen.F... -Compiling grid_ssw.F... Compiling grid_sphere.F... +Compiling grid_ssw.F... Compiling grid_sswold.F... Compiling grid_beckew.F... Compiling grid_signf.F... @@ -20552,6 +20585,7 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling grid_quadv0.F... +Compiling grid_quadv0a.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -20562,9 +20596,47 @@ 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here -Compiling grid_quadv0a.F... Compiling grid_quadv0b.F... Compiling grid_quadvc.F... +Compiling grid_file.F... +Compiling grid_eaf.F... +grid_quadv0.F:463:72: + + 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +grid_quadv0.F:617:51: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0.F:779:60: + + 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_quadv0.F:911:47: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 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) @@ -20629,45 +20701,6 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling grid_file.F... -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:463:72: - - 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -grid_quadv0.F:617:51: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:779:60: - - 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:911:47: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -20678,16 +20711,6 @@ 63 | logical oprint_qbecke | ^ note: 'oprint_qbecke' was declared here -grid_quadv0b.F:467:72: - - 467 | & ttau_fde, kske, do_xdm) - | ^ -Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0b.F:92:32: - - 92 | integer llap_fde, ilap_fde - | ^ -note: 'ilap_fde' was declared here grid_quadv0.F:819:72: 819 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) @@ -20758,6 +20781,16 @@ 126 | integer irdens_atom_fde, lrdens_atom_fde | ^ note: 'irdens_atom_fde' declared here +grid_quadv0b.F:467:72: + + 467 | & ttau_fde, kske, do_xdm) + | ^ +Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] +grid_quadv0b.F:92:32: + + 92 | integer llap_fde, ilap_fde + | ^ +note: 'ilap_fde' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -20770,34 +20803,29 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' Compiling dft_grad_top.F... Compiling dftg_getxc.F... -Compiling dft_gradients.F... Compiling grad_dft.F... -Compiling dftg_getxden.F... +Compiling dft_gradients.F... Compiling dftg_getcden.F... -Compiling dftg_gridpart.F... +Compiling dftg_getxden.F... Compiling dftg_gridv0a.F... +Compiling dftg_gridpart.F... Compiling dftg_gridv0.F... Compiling dftg_gridv0b.F... Compiling dftg_griddo.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' -dftg_gridv0.F:195:9: +dftg_gridv0a.F:147:56: - 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) - | 2 + 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) + | 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: + 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dftg_gridv0a.F:162:72: - 33 | . iga_dens, force, 0d0, 0, 1, natoms, - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) + 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, @@ -20814,19 +20842,24 @@ 574 | & curatoms, ncuratoms, 1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dftg_gridv0a.F:147:56: +dftg_gridv0.F:195:9: - 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) - | 2 + 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) + | 2 ...... - 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dftg_gridv0a.F:162:72: + 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: - 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) + 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)) @@ -20880,6 +20913,16 @@ 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) +j_nucder_gen.F:21:55: + + 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) +j_nucder_gen.F:38:49: + + 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -20895,16 +20938,6 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) -j_nucder_gen.F:21:55: - - 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) -j_nucder_gen.F:38:49: - - 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -20959,15 +20992,6 @@ 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)). -Compiling tddft_residual.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)). tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -21040,7 +21064,6 @@ 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_analysis.F... tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -21049,6 +21072,16 @@ 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) + | 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... +Compiling tddft_analysis.F... Compiling tddft_dftinit.F... Compiling tddft_finalize.F... Compiling tddft_schmidt.F... @@ -21059,6 +21092,11 @@ Compiling tddft_oscstr.F... Compiling tddft_checkpoint.F... 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_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -21091,14 +21129,7 @@ 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_s2.F... -Compiling tddft_simpleso.F... -Compiling tddft_lanczos.F... -Compiling tddft_lanczos_tda.F... -Compiling tddft_dipole.F... Compiling tddft_prod_v.F... -Compiling tddft_basis.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -21107,7 +21138,9 @@ 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) -tddft_lanczos_tda.F:144:10: +Compiling tddft_basis.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' +tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -21115,7 +21148,7 @@ 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 @@ -21123,7 +21156,7 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos.F:144:10: +tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -21131,7 +21164,7 @@ 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 @@ -21203,6 +21236,11 @@ | 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... +Compiling tddft_grad_compute_t.F... +Compiling tddft_grad_r.F... +Compiling tddft_grad_compute_r.F... +Compiling tddft_grad_trans_mo2ao.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -21211,6 +21249,7 @@ 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_trans_ao2mo.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -21235,16 +21274,9 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_compute_t.F... -Compiling tddft_grad_tp.F... -Compiling tddft_grad_r.F... -Compiling tddft_grad_compute_r.F... -Compiling tddft_grad_trans_mo2ao.F... -Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... Compiling tddft_grad_epsilon.F... -Compiling tddft_grad_solve_product.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -21253,10 +21285,12 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_solve_product.F... Compiling tddft_grad_solve_precond.F... Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... Compiling tddft_grad_g.F... +Compiling tddft_grad_compute_dao.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -21265,7 +21299,6 @@ 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... @@ -21276,6 +21309,7 @@ Compiling tddft_grad_compute_energy.F... Compiling tddft_grad_anti_symmetrize.F... Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -21284,10 +21318,8 @@ 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_irreg_acc.F... Compiling tddft_grad_fxc_l.F... Compiling tddft_grad_fix_exc.F... -Compiling tddft_grad_store_gradient.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -21312,6 +21344,7 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_store_gradient.F... Compiling tddft_grad_util_print.F... Compiling tddft_grad_solve_load_x.F... Compiling tddft_grad_solve_save_x.F... @@ -21351,17 +21384,8 @@ Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... -dft_zora_utils.F:281:32: - - 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis - | 2 -...... - 281 | & mt_log,1,skip_csAOev)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling zora_getv_NMRCS_SR.F... Compiling calc_zora_NMRCS_SR.F... -Compiling dft_zora_EPR.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -21370,7 +21394,6 @@ 746 | & dbl_mb(k_efcc))) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_zora_EPR-NMR_tools.F... dft_zora_rhos_so.F:851:49: 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) @@ -21379,6 +21402,26 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling dft_zora_EPR.F... +dft_zora_utils_so.F:284:29: + + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 284 | call ga_dgop(20166103, ener_scal, 1, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_zora_utils.F:281:32: + + 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis + | 2 +...... + 281 | & mt_log,1,skip_csAOev)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_zora_EPR-NMR_tools.F... +Compiling zora_getv_EPR.F... +Compiling calc_zora_EPR.F... +Compiling dft_zora_Hyperfine.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -21389,16 +21432,14 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here -dft_zora_utils_so.F:284:29: +dft_zora_EPR.F:47:32: - 283 | call ga_dgop(20166102, evals, noc, '+') - | 2 - 284 | call ga_dgop(20166103, ener_scal, 1, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling zora_getv_EPR.F... -Compiling calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.F... + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -21415,7 +21456,6 @@ 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... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -21472,37 +21512,19 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -dft_zora_EPR.F:47:32: - - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling zora_getv_HFine.F... Compiling calc_zora_HFine.F... Compiling zora_getv_sf.F... -dft_zora_rhos.F:487:15: - - 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) - | ^ -Warning: 'ipol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_rhos.F:453:24: - - 453 | integer ispin,ipol,iorb,porb,nbf - | ^ -note: 'ipol' declared here -dft_zora_rhos.F:487:15: +dft_zora_EPR.F:376:72: - 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) - | ^ -Warning: 'noc1' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_rhos.F:458:18: + 376 | factor=(-0.25d0)*coeffpol*ppt + | ^ +Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_EPR.F:339:39: - 458 | integer noc1 ! Total # of occupied MOs - | ^ -note: 'noc1' declared here -Compiling zora_getv_so.F... + 339 | double precision toac(2),coeffpol,toscale + | ^ +note: 'coeffpol' was declared here zora_getv_sf.F:293:72: 293 | g_dens(1)=g_dens0(1) @@ -21523,22 +21545,51 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -dft_zora_EPR.F:376:72: +Compiling zora_getv_so.F... +dft_zora_rhos.F:487:15: - 376 | factor=(-0.25d0)*coeffpol*ppt - | ^ -Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_EPR.F:339:39: + 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) + | ^ +Warning: 'ipol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_rhos.F:453:24: - 339 | double precision toac(2),coeffpol,toscale - | ^ -note: 'coeffpol' was declared here + 453 | integer ispin,ipol,iorb,porb,nbf + | ^ +note: 'ipol' declared here +dft_zora_rhos.F:487:15: + + 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) + | ^ +Warning: 'noc1' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_rhos.F:458:18: + + 458 | integer noc1 ! Total # of occupied MOs + | ^ +note: 'noc1' declared here +Compiling calc_EFG.F... +Compiling calc_zora_sf.F... +Compiling calc_zora_so.F... +dft_zora_Hyperfine.F:1515:38: + + 1504 | $ 1,hfineatoms)) + | 2 +...... + 1515 | $ hfineatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_Hyperfine.F:48:32: + + 48 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 1504 | $ 1,hfineatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -Compiling calc_EFG.F... zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob @@ -21554,37 +21605,9 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -Compiling calc_zora_sf.F... -dft_zora_Hyperfine.F:1515:38: - - 1504 | $ 1,hfineatoms)) - | 2 -...... - 1515 | $ hfineatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling calc_zora_so.F... Compiling calc_zora_facs.F... Compiling get_ints_zora.F... Compiling zora_recalc.F... -dft_zora_Hyperfine.F:814:72: - - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:33: - - 782 | integer l_zetanuc,k_zetanuc - | ^ -note: 'k_zetanuc' declared here dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -21601,6 +21624,16 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +dft_zora_Hyperfine.F:814:72: + + 814 | & nexc) + | ^ +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:33: + + 782 | integer l_zetanuc,k_zetanuc + | ^ +note: 'k_zetanuc' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/zora' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -21657,6 +21690,16 @@ Compiling zmat_spectral_range.F... Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... +zmat_checksum.F:44:72: + + 44 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_max_abs_elem.F:47:72: + + 47 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -21665,9 +21708,9 @@ 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -zmat_checksum.F:44:72: +zmat_spectral_range.F:55:72: - 44 | $ call errquit (pname//"n1 must equal n2") + 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) pack_ga2buffer.F:133:39: @@ -21683,21 +21726,11 @@ 52 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_spectral_range.F:55:72: - - 55 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) dmat_io.F:154:72: 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_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 elem_compare.F... Compiling calc_array_partitioning.F... zmat_inv.F:240:72: @@ -21857,6 +21890,7 @@ Compiling rt_tddft_restart.F... Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... +Compiling rt_tddft_spatialcap.F... rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -21887,6 +21921,15 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_spatial_potential.F... +rt_tddft_calc_dip_contribs.F:207:25: + + 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) + | 2 +...... + 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -21903,7 +21946,15 @@ 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -Compiling rt_tddft_spatialcap.F... +Compiling rt_tddft_complex_evals.F... +rt_tddft_calc.F:363:31: + + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 2 +...... + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -21932,24 +21983,6 @@ 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). -Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... -rt_tddft_calc.F:363:31: - - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -rt_tddft_calc_dip_contribs.F:207:25: - - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 2 -...... - 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -22045,6 +22078,14 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_complex_evals.F:246:29: + + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 +...... + 246 | call ga_brdcst(100002, imax, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -22065,14 +22106,6 @@ 370 | $ g_zaproj, g_movecs_gs, g_zaback) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_complex_evals.F:246:29: - - 242 | call ga_brdcst(100001, diff, msglen, 0) - | 2 -...... - 246 | call ga_brdcst(100002, imax, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_spatial_potential.F:111:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// @@ -22229,6 +22262,14 @@ 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_init_common.F:79:22: + + 66 | $ mt_dbl, 1, local_d_conv)) then + | 2 +...... + 79 | $ mt_log, 1, dft_converged)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_init_coulcdfit.F:217:72: 217 | params%iwhat_max = iwhat_max @@ -22264,14 +22305,6 @@ 41 | call rt_tddft_init_check_fields (params) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_init_common.F:79:22: - - 66 | $ mt_dbl, 1, local_d_conv)) then - | 2 -...... - 79 | $ mt_log, 1, dft_converged)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/init' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o @@ -22469,6 +22502,11 @@ Compiling calc_x2c_hfc_scalar.F... Compiling write_x2c_pc_dip.F... Compiling read_x2c_pc_dip.F... +calc_x2c_1e_scalar_ga.F:688:13: + + 688 | info = ga_cholesky('L', g_m, -1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -22509,11 +22547,6 @@ 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_1e_scalar_ga.F:688:13: - - 688 | info = ga_cholesky('L', g_m, -1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) calc_x2c_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) @@ -22550,7 +22583,6 @@ Compiling put_3cints.F... Compiling get_3cints.F... Compiling rimp2.F... -Compiling dgecop.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -22559,13 +22591,13 @@ 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... Compiling pr_corr_map.F... Compiling prog_report.F... -Compiling xf3ci_mem12.F... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -22574,6 +22606,10 @@ 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-7.2.3/build-openmpi/src/rimp2' rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -22582,9 +22618,6 @@ 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling iamax.f... -Compiling rimp2_e_mem.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rimp2' rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -22616,11 +22649,11 @@ Compiling stpr_cross.f... Compiling stpr_driver.F... Compiling stpr_fndmde.F... -Compiling stpr_formup.F... Compiling stpr_gmass.f... +Compiling stpr_formup.F... Compiling stpr_hesupd.F... -Compiling stpr_inihes.F... Compiling stpr_hmass.f... +Compiling stpr_inihes.F... Compiling stpr_face.F... Compiling stpr_locate.f... Compiling stpr_matout.f... @@ -22633,6 +22666,18 @@ Compiling stpr_prntpd.f... Compiling stpr_projec.f... Compiling stpr_putbck.f... +Compiling stpr_readsq.F... +Compiling stpr_save.F... +Compiling stpr_setmass.f... +Compiling stpr_stepcor.F... +Compiling stpr_stepper.f... +Compiling stpr_sumstc.F... +Compiling stpr_tprntd.f... +Compiling stpr_uprcase.f... +Compiling stpr_wlkchk.F... +Compiling stpr_wrtsq.F... +Compiling stpr_walk.F... +Compiling stpr_datestp.f... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -22649,18 +22694,6 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling stpr_readsq.F... -Compiling stpr_save.F... -Compiling stpr_setmass.f... -Compiling stpr_stepcor.F... -Compiling stpr_stepper.f... -Compiling stpr_sumstc.F... -Compiling stpr_tprntd.f... -Compiling stpr_uprcase.f... -Compiling stpr_wlkchk.F... -Compiling stpr_wrtsq.F... -Compiling stpr_walk.F... -Compiling stpr_datestp.f... Compiling distang.F... Compiling stpr_gh_at.F... Compiling stpr_gen_aux.F... @@ -22709,19 +22742,14 @@ Compiling lbfgs_utils.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' -lbfgs-b_driver.F:126:58: +lbfgs_driver.F:86:57: - 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) - | 2 + 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) + | 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) + 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:150:42: 121 | call util_talker_read(sock,msg,12) @@ -22738,30 +22766,19 @@ 190 | call util_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -lbfgs_driver.F:86:57: - - 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) - | 2 -...... - 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -oniom.F:186:11: +lbfgs-b_driver.F:126:58: - 88 | $ usesymmol)) usesymmol=.false. - | 2 + 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) + | 2 ...... - 186 | $ model_nat)) call errquit('oniom: model_nat?',0, RTDB_ERR) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -oniom.F:598:54: + 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: - 120 | $ int_mb(k_actlist))) call errquit - | 2 -...... - 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 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 @@ -22839,6 +22856,22 @@ 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +oniom.F:186:11: + + 88 | $ usesymmol)) usesymmol=.false. + | 2 +...... + 186 | $ model_nat)) call errquit('oniom: model_nat?',0, RTDB_ERR) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +oniom.F:598:54: + + 120 | $ int_mb(k_actlist))) call errquit + | 2 +...... + 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -22925,6 +22958,16 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/mepgs' Compiling mepgs_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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-7.2.3/build-openmpi/src/optim/mepgs' mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -22972,16 +23015,6 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling mepgs_input.F... -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/mepgs' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/mepgs' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/liboptim.a mepgs_drv.o mepgs_input.o @@ -23036,18 +23069,10 @@ Making all in neb make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/neb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/neb' -Compiling neb_drv.F... Compiling neb_input.F... +Compiling neb_drv.F... Compiling neb_utils.F... Compiling bead_list.F... -neb_input.F:82:55: - - 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) - | 2 -...... - 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -23064,6 +23089,22 @@ 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +neb_input.F:82:55: + + 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) + | 2 +...... + 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +neb_utils.F:863:54: + + 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) + | 2 +...... + 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). bead_list.F:1449:59: 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) @@ -23080,14 +23121,6 @@ 472 | if(.not.rtdb_put(bead_rtdb,"neb:ibead",mt_int,1,i)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -neb_utils.F:863:54: - - 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) - | 2 -...... - 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/neb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/neb' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/liboptim.lock @@ -23160,14 +23193,6 @@ 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cphf_solve2.F:166:11: - - 159 | $ lshift)) lshift=0.0 - | 2 -...... - 166 | $ maxiter)) maxiter = 50 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cphf_solve.F:156:11: 152 | $ lshift)) lshift=0.0d0 @@ -23176,14 +23201,6 @@ 156 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve2.F:238:61: - - 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve.F:198:61: 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -23208,6 +23225,22 @@ 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cphf_solve2.F:166:11: + + 159 | $ lshift)) lshift=0.0 + | 2 +...... + 166 | $ maxiter)) maxiter = 50 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cphf_solve2.F:238:61: + + 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve3.F:227:11: 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call @@ -23236,8 +23269,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ccsd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ccsd' Compiling ccden_driver.F... -Compiling ccden_interm2.F... Compiling ccden_1pdm.F... +Compiling ccden_interm2.F... Compiling ccsd_driver.F... Compiling ccsd_sortmo.F... Compiling geaxpy.F... @@ -23245,10 +23278,13 @@ Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... Compiling ccden_interm4.F... -Compiling ccsd_itm.F... Compiling aoccsd2.F... +Compiling ccsd_itm.F... Compiling ccsd_itm_omp.F... Compiling ccsd_t2pm.F... +Compiling ccsd_pampt2.F... +Compiling ccsd_pampt3.F... +Compiling ccsd_idx1.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -23265,10 +23301,6 @@ 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_pampt2.F... -Compiling ccsd_pampt3.F... -Compiling ccsd_idx1.F... -Compiling ccsd_idx2.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -23277,6 +23309,7 @@ 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_idx2.F... Compiling ccsd_idx34.F... ccsd_t2pm.F:436:38: @@ -23310,7 +23343,6 @@ Compiling moints_trp.F... Compiling ccsd.F... Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -23446,6 +23478,7 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ccsd_get_param.F... Compiling ccsd_iterdrv2.F... ccsd_get_param.F:21:22: @@ -23576,27 +23609,28 @@ Making libraries in vib make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' Compiling vib_bcalc.F... -Compiling vib_bend.F... Compiling vib_bstr.F... +Compiling vib_bend.F... Compiling vib_cebdab.F... Compiling vib_chkhess.F... Compiling vib_clean.F... -Compiling vib_cross.F... Compiling vib_dsquar.F... +Compiling vib_cross.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_prdata.F... Compiling vib_rdinp.F... Compiling vib_setup.F... Compiling vib_tors.F... Compiling vib_transp.F... Compiling vib_vib.F... Compiling vib_wmatrix.F... +Compiling vib_wrtfreq.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -23605,7 +23639,6 @@ 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... Compiling vib_intense.F... Compiling vib_istep.F... @@ -23614,22 +23647,6 @@ Compiling vib_zone_input.F... Compiling vib_input.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' -vib_wrtfreq.F:199:50: - - 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) - | 2 -...... - 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -vib_input.F:70:51: - - 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) - | 2 -...... - 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_thermo.F:105:72: 105 | S_elec = R_gas*log(dble(multiplicity)) @@ -23650,6 +23667,22 @@ 46 | double precision Temp | ^ note: 'temp' was declared here +vib_wrtfreq.F:199:50: + + 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) + | 2 +...... + 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +vib_input.F:70:51: + + 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) + | 2 +...... + 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -23699,12 +23732,12 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' Making libraries in mcscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf' -Compiling mcscf_b.F... Compiling mcscf.F... +Compiling mcscf_b.F... Compiling mcscf_aux.F... Compiling mcscf_ci.F... -Compiling mcscf_etr.F... Compiling mcscf_fcore.F... +Compiling mcscf_etr.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... Compiling mcscf_ohv.F... @@ -23714,10 +23747,18 @@ Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... Compiling mcscf_prcnd.F... -mcscf_b.F:222:52: +mcscf_ci.F:158:59: - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 + 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) + | 2 +...... + 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +mcscf_b.F:222:52: + + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 ...... 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) | 1 @@ -23731,25 +23772,6 @@ | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling mcscf_debug.F... -Compiling mcscf_input.F... -Making all in detci -mcscf_input.F:75:59: - - 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' -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)) @@ -23766,6 +23788,25 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling mcscf_input.F... +Making all in detci +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' +mcscf_input.F:75:59: + + 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +mcscf_fock.F:576:40: + + 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) + | 2 + 575 | do p = 1, nclosed + 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -23846,14 +23887,6 @@ 1477 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mcscf_fock.F:576:40: - - 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) - | 2 - 575 | do p = 1, nclosed - 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling detci_aux.F... Compiling detci_intf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' @@ -23893,9 +23926,9 @@ Compiling pre_align.F... Compiling pre_ang.F... Compiling pre_atmscn.F... +Compiling pre_atnam.F... Compiling pre_atnum.F... Compiling pre_atom_index.F... -Compiling pre_atnam.F... Compiling pre_atrad.F... Compiling pre_atype.F... Compiling pre_base.F... @@ -23914,8 +23947,9 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here -Compiling pre_collaps.F... Compiling pre_check.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)) @@ -23924,7 +23958,6 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pre_crop.F... Compiling pre_dih.F... Compiling pre_dihimp.F... Compiling pre_dihsel.F... @@ -23937,8 +23970,6 @@ Compiling pre_fix.F... Compiling pre_frgsiz.F... Compiling pre_frgrd.F... -Compiling pre_gensgm.F... -Compiling pre_his.F... pre_collaps.F:45:26: 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) @@ -23955,19 +23986,23 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here +Compiling pre_gensgm.F... +Compiling pre_his.F... Compiling pre_hnames.F... Compiling pre_hybrid.F... Compiling pre_imp.F... Compiling pre_input.F... Compiling pre_links.F... Compiling pre_master.F... +Compiling pre_merge.F... +Compiling pre_misfit.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... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -23988,10 +24023,6 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here -Compiling pre_mkfrg.F... -Compiling pre_mklist.F... -Compiling pre_mknoe.F... -Compiling pre_mkrst.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -24042,11 +24073,9 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling pre_mknoe.F... +Compiling pre_mkrst.F... Compiling pre_mkseq.F... -Compiling pre_mksgm.F... -Compiling pre_mktop.F... -Compiling pre_modify.F... -Compiling pre_multip.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -24057,6 +24086,10 @@ 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... Compiling pre_namiup.F... Compiling pre_natyps.F... Compiling pre_nonbon.F... @@ -24082,7 +24115,6 @@ 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 @@ -24123,13 +24155,14 @@ 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling pre_rtdbsq.F... Compiling pre_select.F... +Compiling pre_seqsiz.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) -Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... @@ -24172,15 +24205,18 @@ 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_fit.F... +Compiling esp_elemom.F... Compiling esp_getden.F... Compiling esp_getg.F... +Compiling esp_fit.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) @@ -24189,11 +24225,7 @@ 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling esp_input.F... -Compiling esp_matinv.F... -Compiling esp_malloc.F... Compiling esp_out.F... -Compiling esp_plt.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -24218,6 +24250,7 @@ 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_plt.F... Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... @@ -24291,15 +24324,15 @@ Compiling hess_anal.F... Compiling hess_init.F... Compiling hess_energyinit.F... +Compiling xc_d2expl.F... Compiling hess_check.F... Compiling nucdd_cont.F... Compiling nucdd_calc.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling oned_calc.F... Compiling onedd_cont.F... Compiling get_wdens.F... Compiling onedd_calc.F... -Compiling hess_dipder.F... -Compiling xc_d2expl.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -24348,13 +24381,15 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hess_dipder.F... Compiling twodd_cont.F... Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... Compiling hess_pxfy.F... +Compiling hess_sxsy.F... +Compiling sx_dra.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -24371,8 +24406,6 @@ 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hess_sxsy.F... -Compiling sx_dra.F... Compiling hess_wrt.F... sx_dra.F:105:51: @@ -24383,6 +24416,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hess_restart.F... +Compiling hess_hssout.F... +Compiling hess_print.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -24391,11 +24426,10 @@ 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling hess_hssout.F... -Compiling hess_print.F... Compiling hess_tidy.F... Compiling uhf_fock_setup.F... Compiling uhf_fock_finish.F... +Compiling print_dens_bit.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -24404,7 +24438,6 @@ 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 print_dens_bit.F... Compiling shell_fock_build_ext.F... Compiling hess_utils.F... Compiling xc_cpks_coeff.F... @@ -24461,11 +24494,19 @@ Compiling rdhwmt.f... Compiling rdconf.f... Compiling upkcon.F... +Compiling prtcon.f... +Compiling wrtcon.f... +Compiling iodiff.F... +Compiling bserch.F... +Compiling readh.F... +Compiling selci_renorm.f... +Compiling selci_sread.f... tqlrat.f:145:72: 145 | h = g * p / r | ^ Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] +Compiling selci_swrite.f... tqlrat.f:49:24: 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag @@ -24481,14 +24522,6 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here -Compiling prtcon.f... -Compiling wrtcon.f... -Compiling iodiff.F... -Compiling bserch.F... -Compiling readh.F... -Compiling selci_renorm.f... -Compiling selci_sread.f... -Compiling selci_swrite.f... Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... @@ -24499,6 +24532,8 @@ Compiling fcidim.F... Compiling axb.f... Compiling axbt.f... +Compiling gettim.f... +Compiling cputm.c... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -24552,19 +24587,21 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to LOGICAL(1) +Compiling minit.F... rd1.F:105:72: 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling gettim.f... -Compiling minit.F... -Compiling cputm.c... Compiling mxmb.f... Compiling selci_check.f... Compiling davids.F... Compiling sigma.F... Compiling conf.F... +Compiling ci.F... +Compiling initci.F... +Compiling rdhead.F... +Compiling load.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -24573,7 +24610,6 @@ 185 | call ga_brdcst(102, ndone, mitob(1), 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling ci.F... davids.F:101:72: 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) @@ -24584,11 +24620,6 @@ 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling initci.F... -Compiling rdhead.F... -Compiling load.F... -Compiling loada.F... -Compiling mkinta.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -24632,6 +24663,8 @@ 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... @@ -24639,8 +24672,8 @@ Compiling eijeji.F... Compiling makehd.F... Compiling makef.F... -Compiling getij.F... Compiling loadg.F... +Compiling getij.F... Compiling makehs.F... Compiling eirerj.F... Compiling loadab.F... @@ -24660,6 +24693,23 @@ 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) + | 2 + 44 | call ga_brdcst(9,iwpt,mitob(1),0) + 45 | call ga_brdcst(10,repnuc,lencib,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +selci_select.F:122:25: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 +...... + 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -24724,23 +24774,6 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci_select.F:45:24: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 - 44 | call ga_brdcst(9,iwpt,mitob(1),0) - 45 | call ga_brdcst(10,repnuc,lencib,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -selci_select.F:122:25: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 -...... - 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling slect.F... Compiling tester.F... Compiling mkdele.F... Compiling mkvc.F... @@ -24748,9 +24781,6 @@ Compiling mpdele.F... Compiling stool.F... Compiling restk.F... -Compiling restin.F... -Compiling orbanal.F... -Compiling selci_hpp.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -24783,6 +24813,9 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling restin.F... +Compiling orbanal.F... +Compiling selci_hpp.F... Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' @@ -24800,11 +24833,11 @@ Compiling get_grid.F... Compiling create_contour.F... Compiling dmat.F... -Compiling errmem.F... Compiling get_dens.F... +Compiling errmem.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... @@ -24816,6 +24849,16 @@ 299 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling get_transden.F... +Compiling get_diffden.F... +dplot.F:107:52: + + 87 | & lgaussian)) then + | 2 +...... + 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). ao_rdm_read.F:123:72: 123 | return @@ -24826,15 +24869,6 @@ 1 | logical function ao_rdm_read(filename,basis, g_dens) | ^ note: '__result_ao_rdm_read' was declared here -Compiling get_transden.F... -dplot.F:107:52: - - 87 | & lgaussian)) then - | 2 -...... - 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dplot_dos.F:86:11: 84 | & 1,nstep)) nstep=1000 @@ -24843,7 +24877,6 @@ 86 | & 1,sigma)) sigma=0.025d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling get_diffden.F... get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24891,16 +24924,6 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dplot.F:448:72: - - 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) - | ^ -Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] -dplot.F:44:61: - - 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off - | ^ -note: 'atom_off' was declared here get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24948,6 +24971,16 @@ 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.F:448:72: + + 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) + | ^ +Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] +dplot.F:44:61: + + 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off + | ^ +note: 'atom_off' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdplot.lock @@ -24960,8 +24993,8 @@ Making libraries in mp2_grad make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mp2_grad' Compiling mp2_grad.F... -Compiling mp2_energy.F... Compiling mp2_grad_doit.F... +Compiling mp2_energy.F... Compiling mp2_make_cphf_rhs.F... Compiling mp2_make_tot_dens.F... Compiling mp2_make_tot_wdens.F... @@ -24987,6 +25020,14 @@ 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +mp2_grad_doit.F:179:51: + + 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then + | 2 +...... + 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -25011,36 +25052,28 @@ 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_make_tuhf.F... Compiling mp2_memory.F... -mp2_wijab_uhf.F:102:55: +Compiling mp2_make_tuhf.F... +Compiling mp2_lai_fock_uhf.F... +mp2_pijab_uhf.F:109:55: - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_pijab_uhf.F:109:55: +mp2_wijab_uhf.F:102:55: - 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_lai_uhf.F:84:55: @@ -25084,6 +25117,8 @@ Compiling qhop_dsite.F... Compiling qhop_prob.F... Compiling qhop_init.F... +Compiling qhop_pindex.F... +Compiling qhop_final.F... qhop_setup.F:357:39-48: 357 | read(lfnhdb,1005) (zpef(numpar+1,i),i=1,6) @@ -25094,8 +25129,6 @@ 434 | write(lfntop,1005)(zpef(i,m),m=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) -Compiling qhop_pindex.F... -Compiling qhop_final.F... qhop_init.F:185:35-44: 185 | read(lfntop,1005) (zpef(ipar,i),i=1,6) @@ -25132,12 +25165,20 @@ Compiling hnd_elpmap.F... Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... -Compiling hnd_elfcon.F... Compiling hnd_spind.F... -Compiling hnd_elfcon_symm.F... +Compiling hnd_elfcon.F... Compiling hnd_mtpcon.F... +Compiling hnd_elfcon_symm.F... Compiling hnd_mtpole.F... Compiling prop_input.F... +hnd_spind.F:214:59: + + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 +...... + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -25169,31 +25210,6 @@ 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_elpmap.F:147:35: - - 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 147 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -prop.F:59:48: - - 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) - | 2 -...... - 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_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.)) @@ -25210,10 +25226,15 @@ 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling prp.F... -Compiling hnd_mulken.F... -Compiling wnbofile.F... -Compiling wefgfile.F... +hnd_elpmap.F:147:35: + + 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 +...... + 147 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling prop.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -25222,7 +25243,6 @@ 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling whypfile.F... hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -25233,9 +25253,21 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here +prop.F:59:48: + + 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) + | 2 +...... + 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling prp.F... +Compiling hnd_mulken.F... +Compiling wnbofile.F... +Compiling wefgfile.F... +Compiling whypfile.F... Compiling wgshiftfile.F... Compiling wshldfile.F... -Compiling hnd_prp_get_dens.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -25276,31 +25308,11 @@ 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) -whypfile.F:302:72: - - 302 | open (lfn, file=fname_hyp, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: - - 82 | integer lfn - | ^ -note: 'lfn' was declared here +Compiling hnd_prp_get_dens.F... Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.F... -wgshiftfile.F:316:72: - - 316 | open (lfn, file=fname_gshift, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:17: - - 85 | integer lfn - | ^ -note: 'lfn' was declared here Compiling hnd_property.F... Compiling giaofock.F... -Compiling hnd_giaox.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -25309,6 +25321,25 @@ 96 | status=rtdb_get(rtdb,'prop:gshift',MT_INT,1,gshift) ! FA-09-16-10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_property.F:188:13: + + 182 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', + | 2 +...... + 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +whypfile.F:302:72: + + 302 | open (lfn, file=fname_hyp, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +whypfile.F:82:17: + + 82 | integer lfn + | ^ +note: 'lfn' was declared here +Compiling hnd_giaox.F... wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -25319,18 +25350,19 @@ 73 | integer lfn | ^ note: 'lfn' was declared here -hnd_property.F:188:13: - - 182 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', - | 2 -...... - 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling hnd_hyperfine_zora.F... +wgshiftfile.F:316:72: + + 316 | open (lfn, file=fname_gshift, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wgshiftfile.F:85:17: + + 85 | integer lfn + | ^ +note: 'lfn' was declared here 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.)) @@ -25347,8 +25379,10 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling int_giao_1ega.F... Compiling giao_aotomo.F... Compiling hnd_diag.F... +Compiling hnd_spinspin.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -25359,8 +25393,8 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -25381,17 +25415,6 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -Compiling hnd_psoten.F... -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -25401,35 +25424,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling hnd_dsoten.F... -giaofock.F:151:72: - - 151 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:33: - - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^ -note: 'factor_cam' was declared here -giaofock.F:127:72: - - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb - | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:23:23: - - 23 | 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... -giaofock.F:503:72: - - 503 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -25438,6 +25432,7 @@ 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling prop_atom.F... hnd_giaox_zora.F:681:32: 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then @@ -25446,21 +25441,6 @@ 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)). -giaofock.F:388:44: - - 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:366:23: - - 366 | integer npol,ntot - | ^ -note: 'ntot' was declared here hnd_giaox_zora.F:1072:61: 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) @@ -25469,15 +25449,42 @@ 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aoresponse_driver_new.F:256:21: +giaofock.F:930:72: - 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)). + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... Compiling aoresponse.F... +Compiling aoresponse_beta.F... +giaofock.F:151:72: + + 151 | cam_beta1 =factor_cam*cam_beta + | ^ +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:42:33: + + 42 | double precision factor_cam,cam_alpha1,cam_beta1 + | ^ +note: 'factor_cam' was declared here +giaofock.F:127:72: + + 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + | ^ +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:23:23: + + 23 | integer npol,ntot + | ^ +note: 'ntot' was declared here +Compiling aor_write_roadata.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -25494,12 +25501,60 @@ 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aoresponse_beta.F... -Compiling aor_write_roadata.F... Compiling aoresponse_beta2.F... +aoresponse_driver_new.F:256:21: + + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 256 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +aoresponse.F:636:58: + + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 +...... + 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... +aoresponse_beta.F:568:58: + + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +giaofock.F:503:72: + + 503 | cam_beta1 =factor_cam*cam_beta + | ^ +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:388:44: + + 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:366:23: + + 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 + | 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)). hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -25508,14 +25563,6 @@ 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)). -fiao_f1_movecs.F:333:56: - - 290 | & mt_int, 1,index4cphf)) call - | 2 -...... - 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hnd_hyperfine_zora.F:324:55: 230 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -25524,6 +25571,7 @@ 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)). +Compiling aor_r1_tensor.F... hnd_hyperfine_zora.F:591:60: 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) @@ -25532,33 +25580,17 @@ 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.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -aoresponse_beta2.F:452:58: - - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -aoresponse_beta.F:568:58: +fiao_f1_movecs.F:333:56: - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 + 290 | & mt_int, 1,index4cphf)) call + | 2 ...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 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... Compiling aor_r1_beta.F... Compiling aor_r1_beta_anl.F... -Compiling giao_b1_movecs.F... aor_r1_tensor.F:391:72: 391 | & g_temp) ! in : scratch GA array @@ -25569,7 +25601,7 @@ 128 | double precision ga_trace_diag,coeffre,coeffim | ^ note: 'coeffim' was declared here -Compiling fiao_b1_movecs.F... +Compiling giao_b1_movecs.F... giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call @@ -25578,9 +25610,9 @@ 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling fiao_b1_movecs.F... Compiling get_vecB1.F... Compiling get_vecF1.F... -Compiling aor_get_fiaoints.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -25589,9 +25621,6 @@ 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling aor_get_giaoints.F... -Compiling aoresponse_giao_rhs.F... -Compiling get_alfaorbeta_reim.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -25616,6 +25645,7 @@ 4337 | & g_sdens))! in: dummy not used here | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling aor_get_fiaoints.F... hnd_gshift_zora.F:2151:24: 2151 | call ga_print(vectors) @@ -25640,25 +25670,8 @@ 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_get_giaoints.F:269:61: - - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... -aoresponse_giao_rhs.F:294:64: - - 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 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 aor_get_giaoints.F... +Compiling aoresponse_giao_rhs.F... hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -25689,7 +25702,58 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^ note: 'conv2mhz' was declared here +Compiling get_alfaorbeta_reim.F... +Compiling CalcPerturbedTDPmat1.F... +aor_get_giaoints.F:269:61: + + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aoresponse_giao_rhs.F:294:64: + + 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling CalcPerturbedTDPmat1_opt.F... +Compiling localization_driver.F... Compiling ibo_localization.F... +Compiling pm_localization.F... +Compiling hnd_vec_write.F... +localization_driver.F:496:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +localization_driver.F:542:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... +Compiling raman_input.F... +Compiling raman.F... +raman_input.F:93:58: + + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 +...... + 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -25710,24 +25774,7 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -localization_driver.F:496:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localization_driver.F:542:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling pm_localization.F... -Compiling hnd_vec_write.F... +Compiling waimfile.F... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -25748,23 +25795,6 @@ 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -Compiling giao_b1_movecs_tools.F... -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... -Compiling raman_input.F... -Compiling raman.F... -raman_input.F:93:58: - - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 -...... - 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling waimfile.F... -Compiling hnd_eldmap_grid.F... -Compiling prop_moldenfile.F... -Compiling prop_grid.F... ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -25795,6 +25825,7 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here +Compiling hnd_eldmap_grid.F... waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -25803,6 +25834,8 @@ 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling prop_moldenfile.F... +Compiling prop_grid.F... hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -25811,27 +25844,7 @@ 111 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_gshift_zora.F:5074:34: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^ -Warning: 'val_ov_coul' is used uninitialized [-Wuninitialized] Compiling prop_polfromsos.F... -hnd_gshift_zora.F:5074:46: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^ -Warning: 'val_ov_exch' is used uninitialized [-Wuninitialized] -hnd_gshift_zora.F:5074:58: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^ -Warning: 'val_ov_nojk' is used uninitialized [-Wuninitialized] -hnd_gshift_zora.F:5075:32: - - 5075 | & val_ov_1e,val_ov_eSji - | ^ -Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -25840,6 +25853,14 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(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)). task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -25856,14 +25877,42 @@ 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: +raman.F:576:61: - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 + 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) + | 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)). + 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +raman.F:1164:31: + + 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +...... + 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hnd_gshift_zora.F:5074:34: + + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^ +Warning: 'val_ov_coul' is used uninitialized [-Wuninitialized] +hnd_gshift_zora.F:5074:46: + + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^ +Warning: 'val_ov_exch' is used uninitialized [-Wuninitialized] +hnd_gshift_zora.F:5074:58: + + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^ +Warning: 'val_ov_nojk' is used uninitialized [-Wuninitialized] +hnd_gshift_zora.F:5075:32: + + 5075 | & val_ov_1e,val_ov_eSji + | ^ +Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -25884,22 +25933,6 @@ 4881 | & l_xyz,k_xyz ! dummy variables | ^ note: 'k_xyz' was declared here -raman.F:576:61: - - 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) - | 2 -...... - 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -raman.F:1164:31: - - 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -...... - 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/property' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/property' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libproperty.lock @@ -25915,8 +25948,8 @@ Compiling mnsol_interface.F... Compiling mnsol.F... Compiling solv_data.F... -Compiling cosmo_vem_output.F... Compiling cosmo_smd_output.F... +Compiling cosmo_vem_output.F... Compiling cosmo_lebedev.F... Compiling cosmo_fibonacci.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/solvation' @@ -26013,14 +26046,6 @@ 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cosmo_charges.F:102:55: - - 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -26029,48 +26054,6 @@ 197 | $ int_mb(k_efciat))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cosmo_initialize.F:165:34: - - 163 | call ga_brdcst(msg_cosmo0,nmap, - | 2 - 164 | > ma_sizeof(mt_int,1,mt_byte),0) - 165 | call ga_brdcst(msg_cosmo1,crad, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cosmo_initialize.F:278:41: - - 255 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - | 2 -...... - 278 | O '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)). -cosmo_initialize.F:390:52: - - 171 | if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) - | 2 -...... - 390 | if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cosmo_initialize.F:475:54: - - 255 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - | 2 -...... - 475 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cosmo_charges.F:346:72: - - 346 | do i = 1, ndens - | ^ -Warning: 'ndens' may be used uninitialized [-Wmaybe-uninitialized] -cosmo_charges.F:263:19: - - 263 | integer ndens,nvirt(2) - | ^ -note: 'ndens' declared here hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -26119,14 +26102,56 @@ 1295 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_cosmo_lib.F:897:55: +cosmo_charges.F:102:55: - 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) | 2 ...... - 897 | if(.not.rtdb_put(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cosmo_initialize.F:165:34: + + 163 | call ga_brdcst(msg_cosmo0,nmap, + | 2 + 164 | > ma_sizeof(mt_int,1,mt_byte),0) + 165 | call ga_brdcst(msg_cosmo1,crad, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cosmo_initialize.F:278:41: + + 255 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) + | 2 +...... + 278 | O '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)). +cosmo_initialize.F:390:52: + + 171 | if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) + | 2 +...... + 390 | if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cosmo_initialize.F:475:54: + + 255 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) + | 2 +...... + 475 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cosmo_charges.F:346:72: + + 346 | do i = 1, ndens + | ^ +Warning: 'ndens' may be used uninitialized [-Wmaybe-uninitialized] +cosmo_charges.F:263:19: + + 263 | integer ndens,nvirt(2) + | ^ +note: 'ndens' declared here grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -26147,6 +26172,14 @@ 129 | double precision dE, qfac, fact, dx, dy, dz, rr | ^ note: 'fact' was declared here +hnd_cosmo_lib.F:897:55: + + 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 897 | if(.not.rtdb_put(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_cosmo_lib.F:612:32: 612 | $ iangleb.lt.1.and.fibonacci.lt.1) then @@ -26553,11 +26586,11 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/D1dB' Compiling D1dB.F... Compiling Dne.F... -Compiling skew.F... Compiling Dnex.F... +Compiling skew.F... Compiling Dne_omp.F... -Compiling D1dB-mpi.F... Compiling D1dBs-mpi.F... +Compiling D1dB-mpi.F... Dne_omp.F:595:19: 428 | > A(shift2), n, @@ -26574,6 +26607,14 @@ 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:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -26614,14 +26655,6 @@ 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D1dBs-mpi.F:142:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:3216:22: 1027 | > Ain(shift), 2*npack1, @@ -26999,78 +27032,6 @@ 1987 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dB_pfft.F:4018:35: - - 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) - | 2 -...... - 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:24: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:31: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:27: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:34: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:27: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:34: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:24: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 3828 | call drfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:31: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 3828 | call drfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -27157,6 +27118,78 @@ 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:4018:35: + + 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) + | 2 +...... + 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2615:24: + + 2615 | call drfftf(nx,A(1,i),tmpx) + | 1 +...... + 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2615:31: + + 2615 | call drfftf(nx,A(1,i),tmpx) + | 1 +...... + 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:27: + + 2953 | call dcfftf(ny,A(1,i),tmpy) + | 1 +...... + 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:34: + + 2953 | call dcfftf(ny,A(1,i),tmpy) + | 1 +...... + 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:27: + + 3468 | call dcfftb(nz,A(1,i),tmpz) + | 1 +...... + 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:34: + + 3468 | call dcfftb(nz,A(1,i),tmpz) + | 1 +...... + 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3828:24: + + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + | 2 +...... + 3828 | call drfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3828:31: + + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + | 2 +...... + 3828 | call drfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dBs-mpi.F:663:24: 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), @@ -27626,8 +27659,8 @@ Making all in C1dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/C1dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/C1dB' -Compiling C1dB-mpi.F... Compiling C1dB.F... +Compiling C1dB-mpi.F... C1dB-mpi.F:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -28081,13 +28114,6 @@ 48 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:53:25: - - 52 | call iread(4,version,1) - | 2 - 53 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_get_header.F:57:49: 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) @@ -28096,6 +28122,21 @@ 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) + | 2 + 53 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:56:25: 52 | call iread(4,version,1) @@ -28104,13 +28145,12 @@ 56 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:63:49: +rho_check_header.F:58:25: - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 + 57 | call iread(4,version,1) + | 2 + 58 | call iread(4,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:74:49: @@ -28120,6 +28160,14 @@ 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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:80:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) @@ -28160,21 +28208,6 @@ 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) @@ -28660,8 +28693,8 @@ Compiling unfold.f... Compiling xyz.F... Compiling ion.F... -Compiling fcoord.f... Compiling katm_list.F... +Compiling fcoord.f... Compiling seperate_molpsp.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling seperate_pointcharge.F... @@ -28806,6 +28839,15 @@ 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here +Compiling shake_chain.F... +Compiling shake_chain2.F... +Compiling shake_chain3.F... +Compiling shake_bonddiff.F... +Compiling shake_analysis.F... +Compiling molecular.F... +Compiling pspw_molecule.c... +Compiling pspw_atom.c... +Compiling pspw_bond.c... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -28848,29 +28890,20 @@ 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling shake_chain.F... -Compiling shake_chain2.F... -Compiling shake_chain3.F... -Compiling shake_bonddiff.F... -Compiling shake_analysis.F... -Compiling molecular.F... -Compiling pspw_molecule.c... -Compiling pspw_atom.c... -Compiling pspw_bond.c... -ion.F:1951:40: - - 1951 | integer function ion_rion_indx_ptr(indx) - | ^ -Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' +ion.F:1951:40: + + 1951 | integer function ion_rion_indx_ptr(indx) + | ^ +Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a center.o ion_FixIon.o incell1.o incell2.o incell3.o unfold.o xyz.o ion.o katm_list.o fcoord.o seperate_molpsp.o seperate_pointcharge.o ion_scaling_atoms.o @@ -28888,25 +28921,11 @@ Compiling carter_parse.c... Compiling qmmm_parse.c... Compiling get_word.c... -Compiling loggrid.c... Compiling name.c... -Compiling pred_cor.c... +Compiling loggrid.c... Compiling spline.c... +Compiling pred_cor.c... hgh_parse.c: In function 'hgh_parse_': -In file included from pspsolve.c:19: -rpspsolve.c: In function 'rpspsolve_': -rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] - 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ -rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; | ^~~~~ @@ -28992,10 +29011,6 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -cpi_parse.c: In function 'cpi_parse_': -cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 99 | int argc,value; - | ^~~~ teter_parse.c: In function 'teter_parse_': teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 101 | int argc; @@ -29010,6 +29025,20 @@ qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ +In file included from pspsolve.c:19: +rpspsolve.c: In function 'rpspsolve_': +rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] + 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); + | ^~~~~~~~ +rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ get_word.c: In function 'get_line': get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] 33 | if (c=='\n') @@ -29017,6 +29046,10 @@ get_word.c:28:11: note: 'c' was declared here 28 | int c,i; | ^ +cpi_parse.c: In function 'cpi_parse_': +cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 99 | int argc,value; + | ^~~~ Compiling grids.c... grids.c: In function 'dealloc_Grid': grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] @@ -29035,7 +29068,6 @@ Compiling schrodin.c... Compiling pauli.c... Compiling dirac.c... -Compiling zora.c... atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; @@ -29048,7 +29080,7 @@ atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ -Compiling dft.c... +Compiling zora.c... pauli.c: In function 'R_Pauli_Fixed_E': pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, @@ -29074,6 +29106,7 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ +Compiling dft.c... zora.c: In function 'R_ZORA': zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, @@ -29087,6 +29120,7 @@ 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... dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 162 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -29099,7 +29133,6 @@ dft.c:141:21: note: 'v0' was declared here 141 | double r0,r1=0.0,v0,v1=0.0,m,b; | ^~ -Compiling dirac_exchange.c... Compiling perdew_wang.c... perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] @@ -29109,8 +29142,6 @@ 45 | double onesixth; | ^~~~~~~~ Compiling perdew_zunger.c... -Compiling vosko.c... -Compiling pbe_exchange.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; @@ -29121,6 +29152,8 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ +Compiling vosko.c... +Compiling pbe_exchange.c... vosko.c: In function 'R_Vosko': vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; @@ -29136,6 +29169,7 @@ pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ +Compiling revpbe_exchange.c... pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 50 | double sevensixth; @@ -29143,14 +29177,12 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -Compiling revpbe_exchange.c... revpbe_exchange.c: In function 'R_revPBE_Exchange': revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ Compiling revpbe_correlation.c... Compiling becke_exchange.c... -Compiling lyp_correlation.c... revpbe_correlation.c: In function 'R_revPBE_Correlation': revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 52 | double sevensixth; @@ -29158,23 +29190,7 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -Compiling hamann.c... -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ -lyp_correlation.c: In function 'R_LYP_Correlation': -lyp_correlation.c: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': -pspsolve.c: In function 'pspsolve_': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; | ^~~~ @@ -29208,9 +29224,26 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +schrodin.c: In function 'R_Schrodinger': +schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] + 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ +Compiling lyp_correlation.c... +Compiling hamann.c... +pspsolve.c: In function 'pspsolve_': pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; | ^~~~~~~~~~ +lyp_correlation.c: In function 'R_LYP_Correlation': +lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] + 37 | double norm; + | ^~~~ +lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] + 27 | double smallnumber; + | ^~~~~~~~~~~ Compiling troullier.c... troullier.c: In function 'solve_Troullier': troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] @@ -29255,13 +29288,13 @@ | ^~~~ Compiling psp1d.c... hamann.c: In function 'solve_Hamann': -Compiling generate_rho_semicore.c... hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); | ^~~~~~~~~~~~~~~~~~~ hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ +Compiling generate_rho_semicore.c... Compiling debug.c... Compiling rhamann.c... Compiling rtroullier.c... @@ -29275,7 +29308,6 @@ | ^~~~~ Compiling rpsp.c... Making all in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -29286,6 +29318,7 @@ rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] 73 | int p, p1, p2; | ^~ +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' rpsp.c: At top level: rpsp.c:53:23: warning: 'clocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; @@ -29300,13 +29333,6 @@ xpansion.c:281:12: note: 'ddelta' was declared here 281 | double ddelta; | ^~~~~~ -xpansion.c: In function 'get_c0_c12': -xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] - 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); - | ~~~~~~^~~~~~~ -xpansion.c:376:12: note: 'ddelta' was declared here - 376 | double ddelta; - | ^~~~~~ rhamann.c: In function 'solve_RelHamann': rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 423 | R_Correlation_DFT (f, Vc, &ec, &pc); @@ -29314,6 +29340,13 @@ rhamann.c:193:17: note: 'w1l_prime' was declared here 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; | ^~~~~~~~~ +xpansion.c: In function 'get_c0_c12': +xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] + 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); + | ~~~~~~^~~~~~~ +xpansion.c:376:12: note: 'ddelta' was declared here + 376 | double ddelta; + | ^~~~~~ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' Compiling paw_atom_driver.c... Compiling paw_atom.c... @@ -29327,10 +29360,6 @@ Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... 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_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); @@ -29353,10 +29382,6 @@ paw_atom_driver.c:96:32: warning: unused variable 'pi' [-Wunused-variable] 96 | double rchrg,fchrg,qchrg,pi; | ^~ -paw_basis.c: In function 'paw_init_paw_basis': -paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 116 | double *rgrid; - | ^~~~~ paw_atom_driver.c:96:26: warning: unused variable 'qchrg' [-Wunused-variable] 96 | double rchrg,fchrg,qchrg,pi; | ^~~~~ @@ -29420,6 +29445,7 @@ paw_atom_driver.c:86:66: warning: unused variable 'sc_drhol' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~~ +paw_scattering.c: In function 'paw_solve_paw_scattering': paw_atom_driver.c:86:56: warning: unused variable 'sc_drho' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ @@ -29471,9 +29497,13 @@ paw_atom_driver.c:82:15: warning: unused variable 'nl' [-Wunused-variable] 82 | int *nl; | ^~ +paw_basis.c: In function 'paw_init_paw_basis': paw_atom_driver.c:80:12: warning: unused variable 'over_fourpi' [-Wunused-variable] 80 | double over_fourpi; | ^~~~~~~~~~~ +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ paw_atom_driver.c:79:20: warning: unused variable 'zion' [-Wunused-variable] 79 | double zatom,zion; /* local psp parameters */ | ^~~~ @@ -29483,12 +29513,19 @@ paw_atom_driver.c:76:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] 76 | double rlocal_out; | ^~~~~~~~~~ +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ paw_atom_driver.c:75:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ +paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ paw_basis.c: In function 'paw_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; @@ -29500,23 +29537,18 @@ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ -paw_scattering.c: In function 'paw_solve_paw_scattering': -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_Fixed_E': +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 356 | node, | ^~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 453 | double *rgrid; | ^~~~~ -Compiling paw_core.c... +paw_basis.c: In function 'paw_scattering_test': +paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 1453 | int Ngrid; + | ^~~~~ paw_potential.c: In function 'paw_print_paw_potential_to_file': paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] 649 | fclose(fp); @@ -29524,15 +29556,18 @@ 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... Compiling paw_matrix_elements.c... Compiling paw_pred_cor.c... Compiling paw_loggrid.c... Compiling paw_bisect.c... -paw_orbitals.c: In function 'paw_print_orbitals_to_file': Compiling paw_error_function.c... Compiling paw_get_inverse.c... +Compiling paw_my_constants.c... +Compiling paw_utilities.c... +paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~ @@ -29560,8 +29595,6 @@ 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_my_constants.c... -Compiling paw_utilities.c... Compiling paw_output.c... Compiling paw_sdir.c... Compiling paw_my_memory.c... @@ -29617,23 +29650,14 @@ Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_interp.F... Compiling kerker_G.F... Compiling cpmd_properties.F... Compiling nwpw_rdf.F... Compiling pair_dist.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling pair_dist2.F... Compiling pair_distab.F... -Compiling auto_corr.F... -pair_distab.F:61:43: - - 60 | call Parallel_Brdcst_values(MASTER,1,volume) - | 2 - 61 | call Parallel_Brdcst_values(MASTER,9,unita) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling generate_unfolded_xyz.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -29642,6 +29666,15 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling auto_corr.F... +Compiling generate_unfolded_xyz.F... +pair_distab.F:61:43: + + 60 | call Parallel_Brdcst_values(MASTER,1,volume) + | 2 + 61 | call Parallel_Brdcst_values(MASTER,9,unita) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... @@ -29659,10 +29692,20 @@ Compiling butter.F... Compiling print_elapsed_time.F... Compiling log_integrate.F... +cpsi_data.F:529:36: + + 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) + | 2 +...... + 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... +Compiling nwpw_kbpp_ray.F... +Compiling nwpw_talker.c... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -29671,22 +29714,24 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cpsi_data.F:529:36: - - 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) - | 2 -...... - 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling nwpw_kbpp_ray.F... -Compiling nwpw_talker.c... -Compiling nwpw_emachine.c... Compiling nwpw_expression.F... +Compiling nwpw_emachine.c... +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ Compiling BA_memory.F... -Compiling btdb.F... -Compiling beom.F... -Compiling task_paulsmatrix.F... +nwpw_emachine.c: In function 'nwpw_gencode': +nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~~ +nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~ nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -29695,6 +29740,7 @@ 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpw_emachine.c: In function 'nwpw_emachine': nwpw_expression.F:82:58: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -29703,6 +29749,9 @@ 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] + 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ nwpw_expression.F:143:48: 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 @@ -29711,26 +29760,7 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -nwpw_emachine.c: In function 'nwpw_gencode': -Compiling nwpw_cosmo.F... -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ -nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine': -nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] - 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ +Compiling btdb.F... nwpw_emachine.c: In function 'nwpw_fmachine': nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; @@ -29739,6 +29769,9 @@ nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ +Compiling beom.F... +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... Compiling nwpw_born.F... Compiling nwpw_cdft.F... Compiling nwpw_fftpack3d.F... @@ -29878,7 +29911,6 @@ 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)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' Compiling nwpw_gaunt.F... Compiling nwpw_compcharge.F... Compiling nwpw_gintegrals3.F... @@ -29910,6 +29942,7 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -30113,9 +30146,9 @@ Making all in fractional make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/fractional' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/fractional' +Compiling fractional.F... Compiling frac_occ_input.F... Compiling frac_occ.F... -Compiling fractional.F... frac_occ_input.F:126:26: 106 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,norbs)) @@ -31396,8 +31429,8 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/FMM' Making all in md_xs make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' Making all in FEFF6L +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' Compiling feff6Lib.F... Compiling md_xs_input.F... @@ -31547,10 +31580,10 @@ Compiling nwpwxc_x_b88.F... Compiling nwpwxc_x_bnl.F... Compiling nwpwxc_x_camb88.F... -Compiling nwpwxc_x_camlsd.F... Compiling nwpwxc_x_campbe.F... -Compiling nwpwxc_x_dirac.F... +Compiling nwpwxc_x_camlsd.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... @@ -31584,6 +31617,7 @@ 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) @@ -31594,7 +31628,6 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here -Compiling nwpwxc_c_vwn1_rpa.F... Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... @@ -31605,13 +31638,7 @@ Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] Compiling nwpwxc_c_b97.F... -Compiling nwpwxc_xc_kt1.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -31619,29 +31646,12 @@ 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_spbe.F... -Compiling nwpwxc_x_ssbD_1.F... -nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] - 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here - 553 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ -nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] - 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here - 552 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ -Compiling nwpwxc_c_perdew81.F... +Compiling nwpwxc_xc_kt1.F... nwpwxc_vdw3c.F:3035:31: 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_perdew86.F... -Compiling nwpwxc_x_pw91.F... -Compiling nwpwxc_x_pw6.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31658,6 +31668,7 @@ 612 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:1311:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31722,17 +31733,29 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_x_b86b.F... -nwpwxc_vdw3b.F:1139:9: - - 1139 | if(nl.lt.2)then - | ^ -Warning: 'nl' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3b.F:1109:23: +Compiling nwpwxc_x_ssbD_1.F... +nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] + 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here + 553 | double Gec_b0_rb,Gec_b0_rbrb; + | ^~~~~~~~~ +nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] + 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here + 552 | double Gec_a0_ra,Gec_a0_rara; + | ^~~~~~~~~ +Compiling nwpwxc_c_perdew81.F... +nwpwxc_vdw3b.F:1337:6: - 1109 | integer i,j,nn,nl - | ^ -note: 'nl' was declared here + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] +Compiling nwpwxc_c_perdew86.F... +Compiling nwpwxc_x_pw91.F... +Compiling nwpwxc_x_pw6.F... +Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh @@ -31827,6 +31850,16 @@ 2605 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpwxc_vdw3b.F:1139:9: + + 1139 | if(nl.lt.2)then + | ^ +Warning: 'nl' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_vdw3b.F:1109:23: + + 1109 | integer i,j,nn,nl + | ^ +note: 'nl' was declared here nwpwxc_vdw3a.F:1849:24: 1849 | real*8 cn(n),i6,e6,e8,e10,edisp @@ -31921,6 +31954,13 @@ Compiling psi_read.F... Compiling psi_write.F... Compiling rho_write.F... +rho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -31937,13 +31977,6 @@ 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -31960,6 +31993,69 @@ 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_write.F:105:26: + + 104 | call iwrite(6,version,1) + | 2 + 105 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:108:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 108 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:264:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 264 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:267:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 267 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:425:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 425 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:428:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 428 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:583:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 583 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:586:26: + + 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) @@ -32089,69 +32185,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rho_read.F... Compiling v_psi_read.F... -psi_write.F:105:26: - - 104 | call iwrite(6,version,1) - | 2 - 105 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 108 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:264:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 264 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:267:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 267 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:425:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 425 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:428:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 428 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:583:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 583 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:586:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 586 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_read.F:82:25: 81 | call iread(5,version,1) @@ -32226,8 +32259,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling psi_history.F... Compiling psi_write_filename.F... -Compiling psi_read_filename.F... -Compiling polarizability.F... psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -32259,6 +32290,8 @@ 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling psi_read_filename.F... +Compiling polarizability.F... Compiling berry_phase_pol.F... psi_read_filename.F:76:22: @@ -32761,8 +32794,8 @@ Making all in coulomb make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/coulomb' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/coulomb' -Compiling coulomb2.F... Compiling coulomb.F... +Compiling coulomb2.F... Compiling coulomb_screened.F... Compiling coulomb_screened_small.F... Compiling coulomb_filter.F... @@ -32859,15 +32892,15 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/coulomb' Making all in exchange-correlation make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' Making all in vdw-DF +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... Compiling v_exc.F... Compiling v_dirac.F... Compiling v_mexc.F... Compiling v_bwexc.F... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_euv.F... Compiling nwpw_meta_gga.F... Compiling pbe96.f... @@ -32890,6 +32923,7 @@ 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling b3lyp.F... v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -32950,7 +32984,6 @@ 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) | ^ note: 'fdn' declared here -Compiling b3lyp.F... v_bwexc.F:324:72: 324 | rhoup(1) = grad(1) @@ -33012,6 +33045,9 @@ | ^ note: 'xfdn' declared here Compiling bnl2007_x.F... +Compiling hsepbe.F... +Compiling beef_gga.f... +Compiling pw92c.f... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -33052,19 +33088,15 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -Compiling hsepbe.F... -Compiling beef_gga.f... -Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... -Compiling r2scan.f... Compiling scan.f... +Compiling r2scan.f... Compiling pw91c.f... Compiling pbe96x.f... Compiling pbe96c.f... Compiling m06.f... Compiling m06-l.f... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... @@ -33086,6 +33118,7 @@ 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[8]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -33127,6 +33160,38 @@ 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))) @@ -33268,38 +33333,6 @@ 1420 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_hfx_localized.F:306:23: - - 296 | > psi_r,1, - | 2 -...... - 306 | > psi1,1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_hfx_localized.F:481:36: - - 296 | > psi_r,1, - | 2 -...... - 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_hfx_localized.F:727:53: - - 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) - | 2 -...... - 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_hfx_localized.F:732:36: - - 300 | > dcpl_mb(A(1)),1.0d0, - | 2 -...... - 732 | > dbl_mb(tmat2(1)), 1.0d0, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_hfx.F:99:37: 46 | if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on)) @@ -33337,8 +33370,8 @@ Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... Compiling psp_stress.F... -Compiling semicore.F... Compiling semicore_force.F... +Compiling semicore.F... Compiling psp_U.F... Compiling psp_ld.F... psp_stress.F:558:22: @@ -33425,6 +33458,26 @@ 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here psp_olddebug.F:227:72: 227 | > dbl_mb(sum(1)+3*(n-1))) @@ -33455,26 +33508,6 @@ 35 | integer G(3),npack1,nion,nu | ^ note: 'g[2]' was declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -34097,6 +34130,11 @@ 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here +paw.F:3420:23: + + 3420 | real*8 wij,taunt + | ^ +Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:3537:72: 3537 | > dbl_mb(sum(1))) @@ -34127,11 +34165,6 @@ 3223 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm | ^ note: 'g[2]' was declared here -paw.F:3420:23: - - 3420 | real*8 wij,taunt - | ^ -Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/psp' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/psp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -34149,6 +34182,38 @@ 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_lmbfgs3.F:80:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs3.F:93:25: + + 86 | > dbl_mb(ss(1)), + | 2 +...... + 93 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -34189,6 +34254,30 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:144:41: + + 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) + | 2 +...... + 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_rmmdiis.F:149:25: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:149:33: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -34229,62 +34318,6 @@ 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs3.F:80:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs3.F:93:25: - - 86 | > dbl_mb(ss(1)), - | 2 -...... - 93 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_diis.F:78:26: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 78 | call ycopy(max_list,d,1,c,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_diis.F:79:35: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 79 | call ycopy(max_list*max_list,B,1,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_rmmdiis.F:144:41: - - 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) - | 2 -...... - 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_rmmdiis.F:149:25: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:149:33: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -34393,6 +34426,8 @@ Compiling Tesseral.F... Compiling kbppv3.F... Compiling kbppv3-stress.F... +Compiling setup_kbpp.f... +Compiling kbpp_ray.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -34401,24 +34436,77 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling setup_kbpp.f... -Compiling kbpp_ray.F... -psp_formatter.F:78:33: +kbppv3-stress.F:100:27: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +hghppv1.F:121:27: + + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 ...... - 78 | > mt_dbl,1,rlocal) - | 1 + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: +kbppv3-stress.F:104:27: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 ...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 + 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) +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) +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: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:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34451,6 +34539,14 @@ 431 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_stress_formatter.F:79:33: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 79 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pawppv1.F:448:41: 427 | call dwrite(2,unita,9) @@ -34523,68 +34619,28 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:121:27: +psp_stress_formatter.F:108:58: - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 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 + 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:362:23: - - 360 | call dwrite(2,unita,9) - | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:363:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 363 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:380:41: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 382 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_stress_formatter.F:79:33: +psp_formatter.F:78:33: - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... - 79 | > mt_dbl,1,rlocal) + 78 | > mt_dbl,1,rlocal) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:108:58: +psp_formatter.F:98:58: - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:110:48: @@ -34635,29 +34691,6 @@ 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3-stress.F:100:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3-stress.F:104:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:322:23: - - 321 | call iwrite(2,version,1) - | 2 - 322 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbppv3.f... Compiling integrate_kbppv3_new.f... Compiling integrate_kbppv3_ray.f... @@ -34667,6 +34700,7 @@ Compiling aorbs_formatter.F... Compiling kbpp_orb.F... Compiling integrate_kbpp_orb.F... +Compiling integrate_pawppv1.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34675,7 +34709,6 @@ 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_pawppv1.F... kbpp_orb.F:275:23: 274 | call iwrite(2,version,1) @@ -34701,7 +34734,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_paw_ray.F... Compiling kbppv3d.F... -Compiling kbppv3d_stress.F... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -34742,6 +34774,9 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3d_stress.F... +Compiling integrate_kbppv3d.f... +Compiling integrate_d_stress.F... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -34765,13 +34800,9 @@ 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... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34828,7 +34859,7 @@ 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbppv3e_new.f... +Compiling kbppv3e_stress.F... kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34852,6 +34883,10 @@ 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e.f... +Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... +Compiling integrate_e_stress.F... kbppv3d.F:297:72: 297 | > ierr) @@ -34912,8 +34947,6 @@ 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... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/kbpp' @@ -34930,29 +34963,92 @@ Compiling wvfnc_init_input.F... Compiling wvfnc_init.F... Compiling wvfnc_new.F... -Compiling wvfnc_expander_input.F... Compiling wvfnc_expander.F... +Compiling wvfnc_expander_input.F... Compiling wvfnc_reformat.F... Compiling wvfnc_ionize.F... Compiling wvfnc_adjust.F... Compiling wvfnc_convert_restricted.F... Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... -wvfnc_expander.F:63:19: +Compiling v_wvfnc_new.F... +wvfnc_init_input.F:244:43: - 62 | call iread(5,version,1) + 234 | > mt_int,1,nup)) + | 2 +...... + 244 | > mt_int,(4*nup+1),up_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:249:45: + + 234 | > mt_int,1,nup)) + | 2 +...... + 249 | > mt_int,(4*ndown+1),down_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:254:35: + + 234 | > mt_int,1,nup)) + | 2 +...... + 254 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_reformat.F:67:19: + + 66 | call iread(5,version,1) | 2 - 63 | call iread(5,ngrid,3) + 67 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_wvfnc_new.F... -wvfnc_new.F:169:20: +wvfnc_reformat.F:70:19: - 168 | call iwrite(6,version,1) + 66 | call iread(5,version,1) + | 2 +...... + 70 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:82:20: + + 81 | call iwrite(6,version,1) | 2 - 169 | call iwrite(6,ngrid,3) + 82 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:85:20: + + 81 | call iwrite(6,version,1) + | 2 +...... + 85 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:122:24: + + 68 | call dread(5,unita,9) + | 2 +...... + 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:123:24: + + 83 | call dwrite(6,unita2,9) + | 2 +...... + 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:63:19: + + 62 | call iread(5,version,1) + | 2 + 63 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expander.F:66:19: 62 | call iread(5,version,1) @@ -34984,6 +35080,13 @@ 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: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_expander.F:116:24: 77 | call dwrite(6,unita,9) @@ -34992,62 +35095,53 @@ 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_new.F:172:20: - - 168 | call iwrite(6,version,1) - | 2 -...... - 172 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:199:26: +wvfnc_init.F:56:57: - 170 | call dwrite(6,unita,9) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 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: + 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:87:19: - 170 | call dwrite(6,unita,9) - | 2 + 83 | call iread(5,version,1) + | 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: + 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: - 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: + 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: - 170 | call dwrite(6,unita,9) - | 2 + 101 | call iwrite(6,version,1) + | 2 ...... - 301 | call dwrite(6,fx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -v_wvfnc_init_input.F:154:35: + 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: - 144 | > mt_int,1,nup)) - | 2 + 85 | call dread(5,unita,9) + | 2 ...... - 154 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_init.F:56:57: + 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: - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 + 103 | call dwrite(6,unita,9) + | 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)). + 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_init.F:115:20: 114 | call iwrite(6,version,1) @@ -35063,6 +35157,14 @@ 118 | 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:46:59: + + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_init.F:141:22: 116 | call dwrite(6,unita,9) @@ -35071,30 +35173,37 @@ 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_init_input.F:244:43: +v_wvfnc_init_input.F:154:35: - 234 | > mt_int,1,nup)) - | 2 + 144 | > 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: + 154 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +v_wvfnc_init.F:90:20: - 234 | > mt_int,1,nup)) - | 2 + 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 ...... - 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: + 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: - 234 | > mt_int,1,nup)) - | 2 + 91 | call dwrite(6,unita,9) + | 2 ...... - 254 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) @@ -35102,13 +35211,6 @@ 60 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:84:19: - - 83 | call iread(5,version,1) - | 2 - 84 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:63:19: 59 | call iread(5,version,1) @@ -35117,29 +35219,6 @@ 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:87:19: - - 83 | call iread(5,version,1) - | 2 -...... - 87 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:102:20: - - 101 | call iwrite(6,version,1) - | 2 - 102 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:105:20: - - 101 | call iwrite(6,version,1) - | 2 -...... - 105 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:78:20: 77 | call iwrite(6,version,1) @@ -35155,22 +35234,6 @@ 81 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:128:23: - - 85 | call dread(5,unita,9) - | 2 -...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:134:26: - - 103 | call dwrite(6,unita,9) - | 2 -...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_convert_restricted.F:102:23: 61 | call dread(5,unita,9) @@ -35203,60 +35266,76 @@ 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:67:19: +v_wvfnc_new.F:60:20: - 66 | call iread(5,version,1) - | 2 - 67 | call iread(5,ngrid,3) - | 1 + 59 | call iwrite(6,version,1) + | 2 + 60 | call iwrite(6,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:70:19: +v_wvfnc_new.F:63:20: - 66 | call iread(5,version,1) - | 2 + 59 | call iwrite(6,version,1) + | 2 ...... - 70 | call iread(5,ne,2) - | 1 + 63 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:82:20: +v_wvfnc_new.F:73:22: - 81 | call iwrite(6,version,1) + 61 | call dwrite(6,unita,9) + | 2 +...... + 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_new.F:169:20: + + 168 | call iwrite(6,version,1) | 2 - 82 | call iwrite(6,ngrid,3) + 169 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:85:20: +wvfnc_new.F:172:20: - 81 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) | 2 ...... - 85 | call iwrite(6,ne,2) + 172 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:122:24: +wvfnc_new.F:199:26: - 68 | call dread(5,unita,9) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:123:24: +wvfnc_new.F:297:30: - 83 | call dwrite(6,unita2,9) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init.F:46:59: + 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: - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 + 170 | call dwrite(6,unita,9) + | 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)). + 299 | call dwrite(6,fy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:301:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 301 | call dwrite(6,fx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -35272,52 +35351,6 @@ 166 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:90:20: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: - - 89 | call iwrite(6,version,1) - | 2 -...... - 93 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: - - 91 | call dwrite(6,unita,9) - | 2 -...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_new.F:60:20: - - 59 | call iwrite(6,version,1) - | 2 - 60 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: - - 59 | call iwrite(6,version,1) - | 2 -...... - 63 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: - - 61 | call dwrite(6,unita,9) - | 2 -...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:172:20: 171 | call iwrite(6,version,1) @@ -35415,6 +35448,10 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling pspw_wannier_input.F... Compiling pspw_wannier.F... +Compiling silvestrelli_overlap.F... +Compiling silvestrelli_minimize.F... +Compiling pspw_wannier_old.F... +Compiling silvestrelli_overlap_old.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -35423,13 +35460,29 @@ 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling silvestrelli_overlap.F... -Compiling silvestrelli_minimize.F... -Compiling pspw_wannier_old.F... -Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... Compiling pspw_translate.F... +silvestrelli_overlap_old.F:53:72: + + 53 | psic = rgrid(1) + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap_old.F:38:22: + + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + | ^ +note: 'rgrid' declared here +silvestrelli_overlap.F:60:72: + + 60 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:41:22: + + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^ +note: 'rgrid' declared here pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -35446,28 +35499,9 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -silvestrelli_overlap.F:60:72: - - 60 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:22: - - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^ -note: 'rgrid' declared here Compiling expand_cell.F... Compiling wvfnc_expand_cell.F... -silvestrelli_overlap_old.F:53:72: - - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: - - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^ -note: 'rgrid' declared here +Compiling band_reformat_c_wvfnc.F... expand_cell.F:51:44: 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) @@ -35476,6 +35510,16 @@ 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +silvestrelli_overlap.F:187:72: + + 187 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:168:22: + + 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^ +note: 'rgrid' declared here wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -35522,25 +35566,7 @@ 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -silvestrelli_overlap.F:187:72: - - 187 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:168:22: - - 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^ -note: 'rgrid' declared here -Compiling band_reformat_c_wvfnc.F... Compiling makenodefunctions.F... -band_reformat_c_wvfnc.F:49:19: - - 48 | call iread(5,version,1) - | 2 - 49 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) makenodefunctions.F:113:72: 113 | call psi_derivative_f(itype,gx,gy,gz,psir) @@ -35562,6 +35588,13 @@ 133 | call Pack_c_copy(1,psir,psiout(shift1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +band_reformat_c_wvfnc.F:49:19: + + 48 | call iread(5,version,1) + | 2 + 49 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:52:19: 48 | call iread(5,version,1) @@ -35682,33 +35715,17 @@ Compiling cpmdv5.F... Compiling mmsdv1.F... Compiling inner_loop_md.F... -Compiling psi_lmbda.f... -cpsdv5.F:790:2: - - 790 | #warning backspace - | 1~~~~~~ -Warning: #warning backspace [-Wcpp] Compiling mm_loop.F... +Compiling psi_lmbda.f... Compiling psi_lmbda_sic.f... -cpsd_input.F:136:54: - - 116 | > geometry_optimize) - | 2 -...... - 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... Compiling psi_lmbda3.f... -cpmd_input.F:172:54: +cpsdv5.F:790:2: - 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)). + 790 | #warning backspace + | 1~~~~~~ +Warning: #warning backspace [-Wcpp] psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -35725,6 +35742,14 @@ 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)). +cpsd_input.F:136:54: + + 116 | > geometry_optimize) + | 2 +...... + 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -35741,8 +35766,17 @@ 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)). +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_omp.F... Compiling fei_output.F... +Compiling dipole_motion.F... cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -35759,7 +35793,6 @@ 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... runsocket.F:100:42: @@ -35839,6 +35872,9 @@ Compiling cgsdv5.F... Compiling cgmontecarlov1.F... Compiling cgoptimize1.F... +Compiling cgmdv5.F... +Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... pspw_energy.F:65:51: 49 | > runme)) @@ -35847,14 +35883,6 @@ 65 | if (rtdb_get(rtdb,'cgsd:wcut',mt_dbl,1,wcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cgsd_input.F:445:54: - - 437 | > frac_coord) - | 2 -...... - 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). pspw_energy.F:114:21: 82 | value = rtdb_put(rtdb,'cgsd:wcut',mt_dbl,1,wcut) @@ -35863,67 +35891,72 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling cgmdv5.F... -Compiling mmmdv1.F... -Compiling cgsd_noit_energy.F... +cgsd_input.F:445:54: + + 437 | > frac_coord) + | 2 +...... + 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling cgsd_energy.F... Compiling cgsd_excited.F... Compiling cgsd_oep_eigenvalues.F... -Compiling cgminimize.F... -cgsdv5.F:709:25: +mmmdv1.F:719:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 709 | > 3,dipole) + 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:712:25: +mmmdv1.F:729:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 712 | > 3,cdipole) + 729 | > 9,stress) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:724:25: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mmmdv1.F:732:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 724 | > 9,stress) + 732 | > 6,lstress) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:727:25: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgminimize.F... +cgmdv5.F:1079:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 727 | > 6,lstress) + 1079 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:719:25: +cgmdv5.F:1082:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,dipole) + 1082 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: +cgmdv5.F:1092:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 1092 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: +cgmdv5.F:1095:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgoptimize1.F:716:25: @@ -35958,38 +35991,6 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1079:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1079 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1082:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1082 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1092:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1092 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmdv5.F:1095:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1095 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -36030,6 +36031,38 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgsdv5.F:709:25: + + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 709 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgsdv5.F:712:25: + + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 712 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgsdv5.F:724:25: + + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 724 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgsdv5.F:727:25: + + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 727 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -36078,16 +36111,6 @@ Compiling md_energy.F... Compiling kp_structure.F... Compiling pspw_director.F... -cgsdv5.F:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then @@ -36098,6 +36121,16 @@ 75 | integer opt_algorithm | ^ note: 'opt_algorithm' was declared here +cgsdv5.F:648:13: + + 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:20: + + 61 | real*8 EV,EVQ,pi,rs + | ^ +note: 'evq' was declared here pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -36154,9 +36187,10 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/cgsd' Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' Making all in APC +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... Compiling analysis.F... Compiling orb_pop.F... @@ -36165,15 +36199,6 @@ Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' -analysis.F:167:40: - - 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then - | 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))) @@ -36182,10 +36207,17 @@ 75 | > dbl_mb(b0(1)+(k-1)*6))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' +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 pspw_atom_Efield.F... +Compiling util_diag_jacobi.F... Compiling util_sorteps.F... Compiling pspw_atom_Efield_grad.F... pspw_APC.F:1313:47: @@ -36244,6 +36276,7 @@ 267 | integer G(3) | ^ note: 'g[2]' was declared here +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -36405,14 +36438,14 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/cell_optimize' Making all in qmmm make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' Making all in pspw_LJ +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... -Compiling pspw_2qmmm.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_springs.F... +Compiling pspw_2qmmm.F... pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -36510,11 +36543,11 @@ 99 | if (.not.btdb_get(rtdb,'pspw_LJ_include_qm',mt_log,1,include_qm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.a pspw_LJ.o +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.a /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' @@ -36764,6 +36797,8 @@ Compiling lcao_generate_vhxcmatrix.F... Compiling lcao_init_dn.F... Compiling lcao_new_dn.F... +Compiling lcao_make_psi.F... +Compiling lcao_write_psi.F... wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) @@ -36772,8 +36807,6 @@ 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcao_make_psi.F... -Compiling lcao_write_psi.F... lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -36822,7 +36855,6 @@ 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcaov1.F... lcao_generate_vlmatrix.F:40:72: 40 | vpsi = vlr_l(1) @@ -36833,6 +36865,7 @@ 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) @@ -36904,21 +36937,21 @@ Making all in paw_utils make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_utils' Compiling integrate.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_utils' +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_utils.F... Compiling io_utils.F... Compiling chkerr.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling double_factorial.f... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling bessel_transform.F... Compiling paw_gauss_weights.F... +Compiling bessel_transform.F... Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +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 @@ -37199,9 +37232,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_special_functions' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_special_functions' Compiling paw_spher_func.F... -Compiling paw_gamma_function.F... Compiling paw_double_factorial.F... Compiling paw_hypergeom1F1.F... +Compiling paw_gamma_function.F... paw_hypergeom1F1.F:12:48: 12 | DOUBLE PRECISION FUNCTION PAW_HYPERGEOM1F1 (N, L, Z) @@ -37245,8 +37278,8 @@ Making all in paw_vloc make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' -Compiling paw_energy_vloc_atom.F... Compiling paw_matrix_vloc.F... +Compiling paw_energy_vloc_atom.F... Compiling paw_vloc.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' @@ -37291,10 +37324,10 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_hartree' Compiling paw_matrix_hartree.F... Compiling paw_pot_hartree.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_energy_hartree_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_hartree' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_hartree' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpaw.lock @@ -37874,141 +37907,141 @@ Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... Compiling paw_output.F... -paw_inner_loop_md.F:331:32: +paw_inner_loop.F:327:32: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:331:40: +paw_inner_loop.F:327:40: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:356:44: +paw_inner_loop.F:345:44: - 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) + 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... - 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) + 345 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:403:28: +paw_inner_loop.F:392:28: - 386 | > dn_cmp_smooth, + 375 | > dn_cmp_smooth, | 2 ...... - 403 | > dcpl_mb(vh(1)), + 392 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:420:32: +paw_inner_loop.F:409:32: - 308 | call Pack_c_unpack(1,psi_r(1,n)) + 304 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... - 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) + 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:421:32: +paw_inner_loop.F:410:32: - 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) + 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... - 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) + 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:422:35: +paw_inner_loop.F:411:35: - 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) + 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... - 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) + 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:722:23: +paw_inner_loop.F:603:41: - 387 | > dcpl_mb(dng(1)), + 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: @@ -38051,10 +38084,10 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cgsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cgsd' Compiling paw_energy.F... -Compiling paw_gradient.F... Compiling paw_noit_energy.F... -Compiling paw_stress.F... +Compiling paw_gradient.F... Compiling paw_minimizer.F... +Compiling paw_stress.F... Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... @@ -38118,16 +38151,6 @@ 46 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -paw_update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -paw_update_unitcell.F:15:19: - - 15 | integer r1(2),nion,nionplus3 - | ^ -note: 'r1' declared here paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) @@ -38184,6 +38207,16 @@ 362 | call ycopy(6,ke_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +paw_update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +paw_update_unitcell.F:15:19: + + 15 | integer r1(2),nion,nionplus3 + | ^ +note: 'r1' declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cell_optimize' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpaw.lock @@ -38202,8 +38235,8 @@ Making all in band make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' Compiling band_input.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' Making all in minimizer +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' band_input.F:282:54: @@ -38217,8 +38250,8 @@ Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... -Compiling band_stress.F... Compiling band_gradient.F... +Compiling band_stress.F... band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -38246,6 +38279,8 @@ Compiling c_cgminimize2.F... Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... +Compiling c_bfgsminimizeABC.F... +Compiling c_bybminimize0.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -38254,8 +38289,6 @@ 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_bfgsminimizeABC.F... -Compiling c_bybminimize0.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -38402,14 +38435,6 @@ 389 | > dte) | 1 Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop_md.F:311:35: - - 154 | call ycopy(2*nfft3d,0.0d0,0,dbl_mb(xcp(1)),1) - | 2 -...... - 311 | call ycopy(ispin*nfft3d,dn,1,dbl_mb(dnall(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) band_inner_loop.F:389:72: 389 | > dte) @@ -38420,6 +38445,14 @@ 389 | > dte) | 1 Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) +band_inner_loop_md.F:311:35: + + 154 | call ycopy(2*nfft3d,0.0d0,0,dbl_mb(xcp(1)),1) + | 2 +...... + 311 | call ycopy(ispin*nfft3d,dn,1,dbl_mb(dnall(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) band_inner_loop_md.F:425:72: 425 | > dte,sse) @@ -38504,26 +38537,6 @@ 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_sd.F:922:72: - - 922 | write(luout,1457) E(20),E(20)/n2(ispin) - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -band_sd.F:43:31: - - 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall - | ^ -note: 'n2' declared here -band_sd.F:932:72: - - 932 | write(luout,1502) E(21),E(21)/n2(ispin) - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -band_sd.F:43:31: - - 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall - | ^ -note: 'n2' declared here band_inner_loop_md.F:516:17: 516 | if (np.gt.1) call Parallel_SumAll(eke) @@ -38544,6 +38557,26 @@ 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq | ^ note: 'np' declared here +band_sd.F:922:72: + + 922 | write(luout,1457) E(20),E(20)/n2(ispin) + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +band_sd.F:43:31: + + 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall + | ^ +note: 'n2' declared here +band_sd.F:932:72: + + 932 | write(luout,1502) E(21),E(21)/n2(ispin) + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +band_sd.F:43:31: + + 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall + | ^ +note: 'n2' declared here band_cpmd.F:1147:72: 1147 | > smearfermi(2),smearfermi(2)*EV @@ -38581,8 +38614,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/cell_optimize' Compiling band_stress_numerical.F... -Compiling band_cell_optimize.F... Compiling band_stress_fd.F... +Compiling band_cell_optimize.F... Compiling band_update_unitcell.F... band_cell_optimize.F:42:32: @@ -38631,6 +38664,8 @@ Compiling integrate_kbpp_band_orb.F... Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_ray.F... +Compiling integrate_kbpp_band_local_new.F... +Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38639,7 +38674,6 @@ 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_band_local_new.F... kbpp_band_orb.F:240:23: 239 | call iwrite(2,version,1) @@ -38702,7 +38736,6 @@ 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_band_nonlocal_new.F... Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... kbpp_band_stress.F:106:27: @@ -38728,8 +38761,8 @@ 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_band_stress_nonlocal.F... Compiling integrate_kbpp_band_stress_local.F... +Compiling integrate_kbpp_band_stress_nonlocal.F... Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... Compiling integrate_kbpp_band_stress_nonlocal_new.F... @@ -38740,6 +38773,7 @@ Compiling hghpp_band.F... Compiling rkbpp_band.F... Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_nonlocal.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38788,8 +38822,6 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling integrate_kbpp_e_band_nonlocal_new.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38798,14 +38830,6 @@ 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) -rkbpp_band.F:581:32: - - 581 | call ycopy(ngsize,0.0d0,0,vl,1) - | 1 -...... - 697 | call ycopy(nprj*ngx*ngy*ngz*4,0.0d0,0,vnl,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). kbpp_e_band.F:126:49: 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) @@ -38846,6 +38870,15 @@ 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... +rkbpp_band.F:581:32: + + 581 | call ycopy(ngsize,0.0d0,0,vl,1) + | 1 +...... + 697 | call ycopy(nprj*ngx*ngy*ngz*4,0.0d0,0,vnl,1) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rkbpp_band.F:625:43: 625 | call Parallel_Vector_SumAll(4*ngsize,rho_sc_k) @@ -38904,8 +38937,19 @@ Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... Compiling integrate_kbpp_e_band_ray.F... +rkbpp_band.F:854:72: + + 854 | return + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here Compiling kbpp_e_band_stress.F... Compiling integrate_kbpp_e_band_stress_local.F... +Compiling integrate_kbpp_e_band_stress_local_new.F... kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38929,18 +38973,6 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_e_band_stress_local_new.F... -rkbpp_band.F:854:72: - - 854 | return - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here -Compiling integrate_kbpp_e_band_stress_ray.F... rkbpp_band.F:761:72: 761 | f(k)=a*vv*rho(k) @@ -38951,6 +38983,7 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here +Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/kbpp' @@ -38976,6 +39009,69 @@ 56 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:64:20: + + 55 | call iwrite(6,version,1) + | 2 +...... + 64 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:74:24: + + 57 | call dwrite(6,unita,9) + | 2 +...... + 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:188:20: + + 187 | call iwrite(6,version,1) + | 2 + 188 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:197:20: + + 187 | call iwrite(6,version,1) + | 2 +...... + 197 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:219:24: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:305:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 305 | call dwrite(6,rz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:307:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 307 | call dwrite(6,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:309:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 309 | call dwrite(6,ry,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) @@ -39038,22 +39134,6 @@ 128 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_v_wvfnc_new.F:64:20: - - 55 | call iwrite(6,version,1) - | 2 -...... - 64 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:74:24: - - 57 | call dwrite(6,unita,9) - | 2 -...... - 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_adjust.F:169:19: 168 | call iread(5,version,1) @@ -39148,53 +39228,6 @@ 422 | call iread(2,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:188:20: - - 187 | call iwrite(6,version,1) - | 2 - 188 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:197:20: - - 187 | call iwrite(6,version,1) - | 2 -...... - 197 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:219:24: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:305:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 305 | call dwrite(6,rz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:307:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 307 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:309:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 309 | call dwrite(6,ry,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_reformat_c_wvfnc.F:53:19: 52 | call iread(5,version,1) @@ -39320,8 +39353,8 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/lib/cpsp' Compiling cpsp.F... Compiling cpsp_relativistic.F... -Compiling cpsp_projector.F... Compiling cpsp_stress.F... +Compiling cpsp_projector.F... Compiling c_semicore.F... Compiling c_semicore_force.F... cpsp_stress.F:587:22: @@ -39977,6 +40010,7 @@ 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling crho_write.F... BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -39993,7 +40027,6 @@ 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling crho_write.F... cpsi_write.F:108:26: 107 | call iwrite(6,version,1) @@ -40073,7 +40106,6 @@ 598 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cpsi_new.F... cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -40184,6 +40216,7 @@ 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 cpsi_new.F... Compiling v_cpsi_new.F... Compiling v_cpsi_read.F... Compiling v_cpsi_write.F... @@ -40195,6 +40228,14 @@ 92 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_write.F:101:23: + + 91 | call iwrite(6,version,1) + | 2 +...... + 101 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -40234,14 +40275,6 @@ 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)). -v_cpsi_write.F:101:23: - - 91 | call iwrite(6,version,1) - | 2 -...... - 101 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -40742,8 +40775,8 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/dplot' Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' Making all in APC +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' Compiling band_analysis.F... @@ -40782,7 +40815,6 @@ 52 | integer A_shift,sum_shift,psi_shift,eig_shift | ^ note: 'sum_shift' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' Compiling band_APC.F... Compiling band_atom_Efield.F... band_APC.F:55:52: @@ -40795,6 +40827,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a @@ -40817,8 +40850,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' Making all in ofpw make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' Making all in minimizer +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... Compiling task_ofpw.F... @@ -40943,52 +40976,6 @@ Compiling chi_write.F... Compiling chi_new.F... Compiling chi_expander.F... -chi_write.F:86:23: - - 85 | call iwrite(6,version,1) - | 2 - 86 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_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: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) @@ -41035,6 +41022,52 @@ 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) +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) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/lib/chi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libofpw.lock @@ -41157,8 +41190,8 @@ Compiling scfftb.F... Compiling dcfftf.F... Compiling scfftf.F... -Compiling dcffti.F... Compiling scffti.F... +Compiling dcffti.F... Compiling dcftb1.F... Compiling scftb1.F... Compiling dcftf1.F... @@ -41229,7 +41262,6 @@ 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssb4.F... scfti1.F:14:72: 14 | 103 ntry = ntry+2 @@ -41240,8 +41272,10 @@ 12 | 102 ntry = ntryh(j) | ^ note: 'ntry' was declared here +Compiling dpssb4.F... Compiling spssb4.F... Compiling dpssb5.F... +Compiling spssb5.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -41290,7 +41324,6 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssb5.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -41410,7 +41443,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf3.F... Compiling dpssf4.F... -Compiling spssf4.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -41459,8 +41491,11 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf4.F... Compiling dpssf5.F... Compiling spssf5.F... +Compiling drfftb.F... +Compiling srfftb.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -41525,8 +41560,6 @@ 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling drfftb.F... -Compiling srfftb.F... Compiling drfftf.F... Compiling srfftf.F... Compiling drffti.F... @@ -41539,6 +41572,9 @@ Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... +Compiling dradb3.F... +Compiling sradb3.F... +Compiling dradb4.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -41555,14 +41591,6 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling 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] dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -41595,12 +41623,6 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -srfti1.F:14:10: - - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -Compiling sradb4.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -41649,6 +41671,17 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb4.F... +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:10: + + 14 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here Compiling dradb5.F... Compiling sradb5.F... Compiling dradbg.F... @@ -41718,8 +41751,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradbg.F... Compiling dradf2.F... -Compiling sradf2.F... -Compiling dradf3.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -41727,7 +41758,6 @@ 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf3.F... dradf2.F:30:46: 28 | do i = 1, ((ido - 1)/2) @@ -41736,6 +41766,9 @@ 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf2.F... +Compiling dradf3.F... +Compiling sradf3.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -41768,6 +41801,7 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradf4.F... +Compiling sradf4.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -41775,7 +41809,6 @@ 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf4.F... dradf4.F:37:46: 35 | do i = 1, ((ido - 1)/2) @@ -41817,6 +41850,7 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradf5.F... +Compiling sradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -41880,7 +41914,6 @@ 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf5.F... Compiling dradfg.F... Compiling sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' @@ -41896,8 +41929,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/pfft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/pfft' Compiling blktrn.F... -Compiling drain.F... Compiling fillup.F... +Compiling drain.F... Compiling mapfil.F... Compiling mapchk.F... Compiling prlst2.F... @@ -41981,7 +42014,6 @@ 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) @@ -41997,8 +42029,11 @@ 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... +Compiling ana_rdref.F... +Compiling ana_rdtop.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -42007,10 +42042,7 @@ 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling ana_rdref.F... -Compiling ana_rdtop.F... Compiling ana_report.F... -Compiling ana_rmsdev.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -42018,7 +42050,6 @@ 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_rtdbin.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -42027,9 +42058,10 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling ana_rmsdev.F... +Compiling ana_rtdbin.F... Compiling ana_select.F... Compiling ana_sizref.F... -Compiling ana_tag.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -42040,8 +42072,10 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here +Compiling ana_tag.F... Compiling ana_task.F... Compiling ana_torsion.F... +Compiling ana_wtfram.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -42049,7 +42083,6 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_wtfram.F... Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... @@ -42106,8 +42139,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwmd' Compiling nwmd.F... -Compiling md_input.F... Compiling md_start.F... +Compiling md_input.F... Compiling md_main.F... Compiling md_finish.F... Compiling prp_init.F... @@ -42183,16 +42216,6 @@ 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -md_start.F:319:72: - - 319 | root=filnam(1:ibl)//gid - | ^ -Warning: 'ibl' may be used uninitialized [-Wmaybe-uninitialized] -md_start.F:12:21: - - 12 | integer iun,ibl - | ^ -note: 'ibl' was declared here md_main.F:1608:57: 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) @@ -42293,6 +42316,16 @@ 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +md_start.F:319:72: + + 319 | root=filnam(1:ibl)//gid + | ^ +Warning: 'ibl' may be used uninitialized [-Wmaybe-uninitialized] +md_start.F:12:21: + + 12 | integer iun,ibl + | ^ +note: 'ibl' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwmd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwmd.lock @@ -42306,8 +42339,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/cafe' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/cafe' Compiling cf_d.F... -Compiling cf_fp.F... Compiling cf_f.F... +Compiling cf_fp.F... Compiling cf_finish.F... Compiling cf_forces.F... Compiling cf_forcep.F... @@ -42321,6 +42354,7 @@ Compiling cf_rdgeom.F... Compiling cf_shake.F... Compiling cf_grid.F... +Compiling cf_rdtop.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) @@ -42329,7 +42363,6 @@ 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling cf_rdtop.F... Compiling cf_uhop.F... cf_rdtop.F:356:28: @@ -42348,7 +42381,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling pme_init.F... -Compiling pme_fft.F... cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -42373,6 +42405,7 @@ 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling pme_fft.F... Compiling pme_grid.F... pme_grid.F:522:49: @@ -42773,12 +42806,12 @@ Compiling Input_for_drdy.F... Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... -Compiling ratoms.F... Compiling rgener.F... Compiling rstat.F... +Compiling ratoms.F... Compiling rpath.F... -Compiling rgsad.F... Compiling rgeom.F... +Compiling rgsad.F... Compiling rphwrt.F... drdy_input.F:113:55: @@ -42788,13 +42821,13 @@ 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling react.F... Compiling drdy_sort.F... +Compiling react.F... Compiling potset_nwchem.F... Compiling trans.F... Compiling tranf.F... -Compiling drdy_center.F... Compiling rotx.F... +Compiling drdy_center.F... Compiling moiten.F... Compiling pot2.F... Compiling rotmat.F... @@ -42812,6 +42845,9 @@ Compiling path.F... Compiling path2.F... Compiling pot1.F... +Compiling euler.F... +Compiling pmlqa.F... +Compiling dsdt.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -42820,9 +42856,6 @@ 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling euler.F... -Compiling pmlqa.F... -Compiling dsdt.F... Compiling rsp.F... Compiling pmcube.F... Compiling fdiag.F... @@ -42931,9 +42964,9 @@ Compiling qmmm.F... Compiling task_qmmm_gradient.F... Compiling mm_interface.F... -Compiling qmmm_data.F... Compiling qmmm_link.F... Compiling qmmm_lbfgsb.F... +Compiling qmmm_data.F... Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... Compiling qmmm_main.F... @@ -42961,8 +42994,6 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -Compiling qmmm_cons.F... -Compiling qmmm_geom.F... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -42971,7 +43002,8 @@ 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_bq_data.F... +Compiling qmmm_cons.F... +Compiling qmmm_geom.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -42993,6 +43025,7 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling qmmm_bq_data.F... Compiling task_qmmm_optimize.F... qmmm_check_forces.F:100:56: @@ -43003,7 +43036,6 @@ | 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... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -43028,7 +43060,25 @@ 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_output.F... Compiling mm_utils.F... +task_qmmm_dynamics.F:110:28: + + 102 | > mt_int,1,nregion)) + | 2 +...... + 110 | $ 1, oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +task_qmmm_dynamics.F:44:57: + + 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 265 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling qmmm_input.F... qmmm_utils.F:105:72: 105 | do i=1,im @@ -43039,6 +43089,14 @@ 101 | integer im | ^ note: 'im' was declared here +qmmm_output.F:70:43: + + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +...... + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) @@ -43055,33 +43113,7 @@ 605 | > mt_dbl,n,dbl_mb(i_epot))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmmm_output.F:70:43: - - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_input.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_pes.F... -Compiling qmmm_property.F... qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -43090,7 +43122,6 @@ 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)). -Compiling task_qmmm_fep.F... qmmm_input.F:627:28: 627 | > call errquit(pname," spring",0,INPUT_ERR) @@ -43104,14 +43135,32 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -qmmm_cons.F:230:28: +task_qmmm_energy.F:1051:32: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 ...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 + 1051 | > mt_int,1,nregion)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_energy.F:604:54: + + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling qmmm_property.F... +Compiling task_qmmm_fep.F... +qmmm_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling task_qmmm_abc.F... task_qmmm_optimize.F:173:32: @@ -43137,22 +43186,14 @@ 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: +qmmm_cons.F:230:28: - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 ...... - 1051 | > mt_int,1,nregion)) - | 1 + 230 | + mt_int,nr,int_mb(i_ires))) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -43171,14 +43212,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_pes.F:112:28: - - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43507,6 +43540,15 @@ 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:135:55: + + 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 +...... + 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling qmd_write_trj.F... qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -43515,6 +43557,8 @@ 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling qmd_write_rst.F... +Compiling qmd_ran1.F... qmd_init.F:86:55: 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -43523,6 +43567,9 @@ 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling qmd_gasdev.F... +Compiling qmd_randomize.F... +Compiling qmd_nucl_pos.F... qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -43539,26 +43586,12 @@ 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_trj.F... -qmd_driver.F:135:55: - - 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 -...... - 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmd_write_rst.F... -Compiling qmd_ran1.F... -Compiling qmd_gasdev.F... -Compiling qmd_randomize.F... -Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... Compiling qmd_gamdev.F... Compiling qmd_sumno.F... -Compiling qmd_freeze_inactive.F... Compiling qmd_fix_momentum.F... +Compiling qmd_freeze_inactive.F... Compiling qmd_cavity.F... Compiling qmd_energy.F... Compiling qmd_coup.F... @@ -43568,9 +43601,8 @@ Compiling qmd_tddft_enmo.F... Compiling qmd_namd_init.F... Compiling qmd_namd_input.F... -Compiling qmd_coords_vels.F... Compiling qmd_set_den.F... -Compiling qmd_civecs_read.F... +Compiling qmd_coords_vels.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -43579,6 +43611,7 @@ 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling qmd_civecs_read.F... qmd_tdks_enmo.F:43:51: 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) @@ -43626,12 +43659,12 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/etrans' Compiling et_calc.F... Compiling et_calc_fmo.F... -Compiling et_input.F... Compiling et_fmo_util.F... +Compiling et_input.F... Compiling et_det.F... Compiling et_2e.F... -Compiling et_vectors_inp.F... Compiling et_movecs_read.F... +Compiling et_vectors_inp.F... Compiling et_fock.F... Compiling et_dens_prod.F... Compiling et_omega2_mult.F... @@ -43643,14 +43676,6 @@ 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 @@ -43659,6 +43684,14 @@ 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-7.2.3/build-openmpi/src/etrans' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libetrans.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o @@ -43674,8 +43707,8 @@ Compiling tce_init.F... Compiling tce_energy.F... Compiling tce_energy_fragment.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' Making all in include +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' (standard_in) 1: syntax error tce_energy_fragment.F:70:56: @@ -43894,11 +43927,12 @@ Compiling tce_filename.F... Compiling createfile.F... Compiling deletefile.F... -Compiling reconcilefile.F... Compiling dratoga.F... +Compiling reconcilefile.F... Compiling gatodra.F... Compiling gatoeaf.F... Compiling get_block.F... +Compiling put_block.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -43907,8 +43941,6 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling put_block.F... -Compiling add_block.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -43919,7 +43951,15 @@ 22 | integer i,j | ^ note: 'j' was declared here +Compiling add_block.F... Compiling tce_tidy.F... +Compiling sf_test.F... +get_block.F:21:17: + + 21 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hbar.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -43930,23 +43970,16 @@ 21 | integer i,j | ^ note: 'j' was declared here -get_block.F:21:17: - - 21 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sf_test.F... -Compiling hbar.F... Compiling tce_mo2e.F... 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_t1.F... Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... @@ -43965,12 +43998,6 @@ Compiling daxpyfile.F... Compiling dscalfile.F... Compiling tce_aod1.F... -Compiling tce_nud1.F... -Compiling tce_mod1.F... -Compiling tce_mod1_offset.F... -Compiling sym_abelian_axis.F... -Compiling tce_mod1_new.F... -Compiling tce_mod1_offset_new.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -43981,8 +44008,17 @@ 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Compiling tce_nud1.F... +Compiling tce_mod1.F... +Compiling tce_mod1_offset.F... +Compiling sym_abelian_axis.F... +Compiling tce_mod1_new.F... +Compiling tce_mod1_offset_new.F... Compiling tce_eom_init.F... -Compiling tce_eom_tidy.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -43991,6 +44027,7 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... @@ -44002,10 +44039,6 @@ Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... @@ -44022,7 +44055,6 @@ Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... -Compiling e2_offset_2_offset.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44031,6 +44063,7 @@ 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 e2_offset_2_offset.F... Compiling get_block_ind.F... Compiling get_block_ind_sf.F... Compiling tce_hash_ind.F... @@ -44044,6 +44077,7 @@ Compiling tce_restart.F... Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -44154,8 +44188,6 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -44206,6 +44238,17 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here +tce_mo2e_zones_4a_disk_ga.F:574:72: + + 574 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga.F:78:34: + + 78 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_dens_hh_offset.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -44266,23 +44309,10 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_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:78:34: - - 78 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling get_mo_rdm_hh.F... -Compiling get_mo_rdm_hp.F... -Compiling get_mo_rdm_ph.F... -Compiling get_mo_rdm_pp.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -44293,17 +44323,23 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_diis.F... +Compiling get_mo_rdm_hp.F... +Compiling get_mo_rdm_ph.F... +Compiling get_mo_rdm_pp.F... Compiling ao_rdm_write.F... Compiling tce_prop_start.F... Compiling tce_property.F... Compiling tce_diagnose_t1.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... Compiling tce_fourindex_driver.F... +Compiling tce_diis_tidy.F... Compiling tce_fock_create.F... Compiling tce_multipole_create.F... Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... -Compiling tce_fock_destroy.F... -Compiling tce_multipole_destroy.F... +Compiling tce_jacobi_t1.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44312,6 +44348,8 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_fock_destroy.F... +Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... @@ -44323,6 +44361,7 @@ Compiling tce_create_y1.F... Compiling tce_create_y2.F... Compiling tce_create_y3.F... +Compiling tce_jacobi_t2.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... @@ -44343,42 +44382,20 @@ Compiling tce_y1_offset_new.F... Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.F... -Compiling tce_diis.F... Compiling tce_y4_offset_new.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... Compiling tce_ccsd_driver.F... -Compiling tce_diis_tidy.F... Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... -Compiling tce_jacobi_t1.F... -Compiling tce_jacobi_t2.F... Compiling tce_ccsd_lambda_perturbative.F... -Compiling tce_jacobi_t3.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... Compiling tce_ccsd_lambda_driver.F... -Compiling tce_jacobi_l2.F... Compiling tce_ccsdt_lambda_driver.F... Compiling tce_ccsdtq_lambda_driver.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... Compiling tce_ccsd_response_driver.F... -Compiling tce_jacobi_x1.F... -Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... -Compiling tce_jacobi_x4.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_t3.F... Compiling tce_ccsdt_response_driver.F... -Compiling tce_jacobi_y4.F... Compiling tce_ccsdtq_response_driver.F... -Compiling tce_jacobi_t3a.F... Compiling tce_ccsd_symm_polar.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsdtq_symm_polar.F... Compiling tce_ccsd_lambda_response_driver.F... @@ -44389,11 +44406,12 @@ Compiling tce_tile_new.F... Compiling tce_init_new.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... +Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_l1.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... -Compiling tce_mo2e_disk_2eorb.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -44402,7 +44420,6 @@ 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -44443,8 +44460,10 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Compiling tce_mo2e_disk_2eorb.F... +Compiling tce_jacobi_l2.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 @@ -44455,6 +44474,7 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling tce_jacobi_l3.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -44465,11 +44485,11 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_jacobi_l4.F... Compiling tce_mo2e_hybrid_2eorb_split.F... Compiling tce_mo2e_offset_intorb_hybrid.F... Compiling tce_mo2e_2emet3.F... -Compiling tce_mo2e_2emet3_n5.F... +Compiling tce_jacobi_x1.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -44480,17 +44500,10 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_mo2e_2emet4.F... -tce_mo2e_2emet3_n5.F:602:72: - - 602 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:34: - - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here +Compiling tce_jacobi_x2.F... +Compiling tce_mo2e_2emet3_n5.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -44501,79 +44514,61 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was 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_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_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:96:41: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: 96 | 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 - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +Compiling tce_jacobi_y1.F... +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 261 | if(size_4af.le.size_max2) then - | ^ + 262 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +tce_mo2e_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:96:41: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -ar: creating /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -Making all in diis2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... -tce_mo2e_2emet4_n5.F:578:72: +Compiling tce_mo2e_2emet4.F... +tce_mo2e_2emet3_n5.F:602:72: - 578 | key_end(i)=ibuba + 602 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4_n5.F:82:34: +tce_mo2e_2emet3_n5.F:76:34: - 82 | integer imaxp12,istart,ibuba,sumx + 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling cc2_energy.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_y4.F... tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -44594,8 +44589,37 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here +Compiling tce_jacobi_t3a.F... +tce_mo2e_2emet4.F:578:72: + + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4.F:82:34: + + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_mo2e_2emet4_n5.F... +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.F... +Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... +Compiling cc2_energy.F... Compiling ccsd_lambda.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling ccsd_lr_alpha.F... +tce_mo2e_2emet4_n5.F:578:72: + + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4_n5.F:82:34: + + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... Compiling tce_schmidt.F... @@ -44612,6 +44636,9 @@ Compiling tensor_read_write.F... Compiling tce_diis_act.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_t2a_offset.F... +Compiling tce_x2a_offset.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -44620,7 +44647,6 @@ 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... tensor_read_write.F:302:38: 275 | k = eaf_read(unitn, offset, max_ioprocs_r, @@ -44629,26 +44655,22 @@ 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_t2a_offset.F... -Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... Compiling new4ind_N5_osu.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' Compiling tce_mo2e_zones_4a_disk_ga_N5.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o Compiling tce_eom_xguess.F... +ar: creating /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Making all in diis2 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' Compiling tce_eom_yguess.F... Compiling ma_transpose.F... -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - - 753 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: - - 91 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, @@ -44664,6 +44686,17 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: + + 753 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: + + 91 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -44707,8 +44740,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/gradients' 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... @@ -44719,8 +44752,6 @@ 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... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44737,6 +44768,8 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_2pdm_pphh_mo.F... +Compiling ccsd_2pdm_pphp_mo.F... Compiling ccsd_2pdm_pppp_mo.F... Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... @@ -44806,8 +44839,8 @@ Compiling tce_dens_hhhp_offset.F... Compiling tce_dens_hhpp_offset.F... Compiling tce_dens_hphh_offset.F... -Compiling tce_dens_hppp_offset.F... Compiling tce_dens_hphp_offset.F... +Compiling tce_dens_hppp_offset.F... Compiling tce_dens_pphh_offset.F... Compiling tce_dens_pphp_offset.F... Compiling tce_dens_pppp_offset.F... @@ -44842,6 +44875,7 @@ 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)) @@ -44870,7 +44904,6 @@ 26 | double precision cpu, wall | ^ note: 'wall' declared here -Compiling eomccsd_1pdm_pp_mo.F... eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -44928,8 +44961,8 @@ Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... Compiling ccsd_1prdm_hp.F... -Compiling ccsd_1prdm_pp.F... Compiling ccsd_1prdm_ph.F... +Compiling ccsd_1prdm_pp.F... Compiling icsd_t1.F... Compiling icsd_t2.F... Compiling ccsd_kernels.F... @@ -44995,8 +45028,8 @@ Making all in ccsd_t make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsd_t' Compiling cr_ccsd_t.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsd_t' Compiling lr_ccsd_t.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsd_t' Compiling ccsd_t.F... Compiling ccsd_t_doubles.F... Compiling ccsd_t_singles.F... @@ -45019,6 +45052,17 @@ 32 | integer k_right,l_right | ^ note: 'k_right' declared here +Compiling ccsdt2_q.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:33:20: + + 33 | integer k_left,l_left + | ^ +note: 'k_left' 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) @@ -45039,17 +45083,6 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsdt2_q.F... -ccsd2_q.F:58:72: - - 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_q.F:33:20: - - 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) @@ -45063,7 +45096,6 @@ Compiling ccsdt2_q_left.F... Compiling ccsdt2_q_right.F... Compiling cr_ccsd_t_D.F... -Compiling cr_ccsd_t_E.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -45074,6 +45106,7 @@ 43 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... @@ -45095,7 +45128,6 @@ 87 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_t_6dts.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -45116,6 +45148,7 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... @@ -45146,29 +45179,10 @@ Compiling c1excit2.F... Compiling c2excit2.F... Compiling q3rexpt2.F... -Compiling cr_s_m3.F... Compiling cr_eomccsd_t_n2.F... +Compiling cr_s_m3.F... Compiling cr_eomccsd_t_n2_1.F... -cr_eomccsd_t.F:265:72: - - 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t.F:83:21: - - 83 | integer k_right,l_right !r0*M3(T1,T2) - | ^ -note: 'k_right' declared here -cr_eomccsd_t.F:279:72: - - 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t.F:85:20: - - 85 | integer k_left,l_left - | ^ -note: 'k_left' declared here +Compiling 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) @@ -45189,7 +45203,26 @@ 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) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +cr_eomccsd_t.F:83:21: + + 83 | integer k_right,l_right !r0*M3(T1,T2) + | ^ +note: 'k_right' declared here +cr_eomccsd_t.F:279:72: + + 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] +cr_eomccsd_t.F:85:20: + + 85 | integer k_left,l_left + | ^ +note: 'k_left' declared here Compiling offset_cr_eomccsd_t_n2_1_1.F... Compiling cr_eomccsd_t_n2_1_1_1.F... Compiling offset_cr_eomccsd_t_n2_1_1_1.F... @@ -45420,126 +45453,126 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/emb' Compiling c1v.F... Compiling c2vt1_s.F... -Compiling emb1.F... Compiling emb2.F... -emb2.F:295:72: +Compiling emb1.F... +emb1.F:288:72: - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:82:22: +emb1.F:80:22: - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:22: +emb1.F:81:22: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb2.F:317:72: +emb1.F:312:72: - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:19: +emb1.F:79:19: - 81 | integer k_den,l_den + 79 | integer k_den,l_den | ^ note: 'k_den' declared here -emb2.F:313:72: +emb1.F:308:72: - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:92:20: +emb1.F:89:20: - 92 | integer k_den0,l_den0 + 89 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb2.F:326:72: +emb1.F:321:72: - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:20: +emb1.F:126:20: - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb2.F:341:72: +emb1.F:336:72: - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:25: +emb1.F:128:25: - 131 | integer l_c1v,k_c1v + 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here -emb1.F:288:72: +emb2.F:295:72: - 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:80:22: +emb2.F:82:22: - 80 | integer k_right1,l_right1 !r0*M3(T1,T2) + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb1.F:303:72: +emb2.F:308:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:22: +emb2.F:83:22: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb1.F:312:72: +emb2.F:317:72: - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:79:19: +emb2.F:81:19: - 79 | integer k_den,l_den + 81 | integer k_den,l_den | ^ note: 'k_den' declared here -emb1.F:308:72: +emb2.F:313:72: - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:89:20: +emb2.F:92:20: - 89 | integer k_den0,l_den0 + 92 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb1.F:321:72: +emb2.F:326:72: - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:20: +emb2.F:129:20: - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb1.F:336:72: +emb2.F:341:72: - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:25: +emb2.F:131:25: - 128 | integer l_c1v,k_c1v + 131 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/emb' @@ -45580,8 +45613,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/lccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/lccsd' Compiling lccsd_e.F... -Compiling lccsd_t2.F... Compiling lccsd_t1.F... +Compiling lccsd_t2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/lccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/lccsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock @@ -45879,8 +45912,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ucc4' Compiling ucc4_e_new.F... Compiling ucc4_t1_new.F... -Compiling ucc4_t2_t2_v_t.F... Compiling ucc4_t2.F... +Compiling ucc4_t2_t2_v_t.F... Compiling ucc4_t3.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ucc4' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ucc4' @@ -46038,11 +46071,11 @@ 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_3.F... Compiling ccsdt_t3a_1_2_2_2.F... +Compiling ccsdt_t3a_1_2_3.F... Compiling ccsdt_t3a_1_3.F... -Compiling OFFSET_ccsdt_t3a_1_3_1.F... Compiling ccsdt_t3a_1_3_1.F... +Compiling OFFSET_ccsdt_t3a_1_3_1.F... Compiling ccsdt_t3a_1_3_2.F... Compiling ccsdt_t3a_1_4.F... Compiling ccsdt_t3a_1_4_1.F... @@ -46070,8 +46103,8 @@ Compiling ccsdt_t3a_3_2.F... Compiling ccsdt_t3a_3_2_1.F... Compiling OFFSET_ccsdt_t3a_3_2_1.F... -Compiling ccsdt_t3a_3_3.F... Compiling ccsdt_t3a_3_2_2.F... +Compiling ccsdt_t3a_3_3.F... Compiling ccsdt_t3a_3_4.F... Compiling ccsdt_t3a_4.F... Compiling ccsdt_t3a_4_1.F... @@ -46295,8 +46328,8 @@ Compiling ccsdt_lambda1_9.F... Compiling ccsdt_lambda1_9_1.F... Compiling OFFSET_ccsdt_lambda1_9_1.F... -Compiling ccsdt_lambda1_9_3.F... Compiling ccsdt_lambda1_9_2.F... +Compiling ccsdt_lambda1_9_3.F... Compiling ccsdt_lambda1_9_4.F... Compiling ccsdt_lambda1_9_4_1.F... Compiling OFFSET_ccsdt_lambda1_9_4_1.F... @@ -46476,8 +46509,8 @@ 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_1.F... Compiling ccsdt_lambda2_8.F... +Compiling ccsdt_lambda2_8_1.F... Compiling OFFSET_ccsdt_lambda2_8_1.F... Compiling ccsdt_lambda2_8_2.F... Compiling ccsdt_lambda2_8_3.F... @@ -46539,8 +46572,8 @@ Compiling ccsdt_lambda2_12_3.F... Compiling ccsdt_lambda2_12_3_1.F... Compiling OFFSET_ccsdt_lambda2_12_3_1.F... -Compiling ccsdt_lambda2_12_4.F... Compiling ccsdt_lambda2_12_3_2.F... +Compiling ccsdt_lambda2_12_4.F... Compiling ccsdt_lambda2_12_5.F... Compiling ccsdt_lambda2_12_6.F... Compiling ccsdt_lambda2_12_6_1.F... @@ -46922,8 +46955,8 @@ Compiling alpha_2_7_1_2.F... Compiling alpha_2_7_1.F... Compiling alpha_2_7_2_1.F... -Compiling alpha_2_7_3_1.F... Compiling alpha_2_7_2.F... +Compiling alpha_2_7_3_1.F... Compiling alpha_2_7_3.F... Compiling alpha_2_7_4_1.F... Compiling alpha_2_7_4_2_1.F... @@ -46935,8 +46968,8 @@ Compiling alpha_2_7_6.F... Compiling alpha_2_7_7_1_1.F... Compiling alpha_2_7_7_1.F... -Compiling alpha_2_7.F... Compiling alpha_2_7_7.F... +Compiling alpha_2_7.F... Compiling alpha_2_8_1_1.F... Compiling alpha_2_8_1.F... Compiling alpha_2_8_2_1.F... @@ -46960,8 +46993,8 @@ Compiling alpha_2_8_4_5.F... Compiling alpha_2_8_4.F... Compiling alpha_2_8_5_1_1.F... -Compiling alpha_2_8_5_2_1.F... Compiling alpha_2_8_5_1.F... +Compiling alpha_2_8_5_2_1.F... Compiling alpha_2_8_5_2.F... Compiling alpha_2_8_5.F... Compiling alpha_2_8_6_1_1.F... @@ -47183,6 +47216,21 @@ Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... Compiling tce_mrcc_mo2e.F... +Compiling tce_mrcc_ao2e.F... +Compiling tce_subnxtask.F... +Compiling tce_mrcc_sublock.c... +tce_subnxtask.F:85:72: + + 85 | end + | ^ +Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] +Compiling eaf_mrcc.F... +tce_subnxtask.F:1:32: + + 1 | integer function nxtasksub(nproc,ichunk,p_handle) + | ^ +note: '__result_nxtasksub' was declared here +Compiling tce_t3ac_offset.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -47191,11 +47239,10 @@ 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mrcc_ao2e.F... -Compiling tce_subnxtask.F... -Compiling tce_mrcc_sublock.c... -Compiling eaf_mrcc.F... -Compiling tce_t3ac_offset.F... +Compiling tce_t4ac_offset.F... +Compiling tce_mrcc_refs_sym.F... +Compiling tce_mrcc_force_orben.F... +Compiling tce_mrcc_diis_init.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -47217,40 +47264,14 @@ 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... -tce_subnxtask.F:85:72: - - 85 | end - | ^ -Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] -tce_subnxtask.F:1:32: - - 1 | integer function nxtasksub(nproc,ichunk,p_handle) - | ^ -note: '__result_nxtasksub' was declared here Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... -tce_mrcc_tile.F:671:72: - - 671 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_tile.F:45:23: - - 45 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here Compiling tce_mrcc_gacp.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' Compiling tce_mrcc_daxfile.F... +Compiling tce_mrcc_diis_tidy.F... +Compiling tce_jacobi_sub_t1.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -47267,21 +47288,32 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling tce_mrcc_diis_tidy.F... -Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... +tce_mrcc_tile.F:671:72: + + 671 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mrcc_tile.F:45:23: + + 45 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... Compiling tce_mrcc_diis_new.F... Compiling tce_mrcc_create_cas1.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' +Making all in ccsd +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -47312,6 +47344,7 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... Compiling mr_ccsd_t2.F... @@ -47467,15 +47500,15 @@ Compiling mm_input.F... Compiling mm_data.F... Compiling mm_coords.F... -Compiling mm_bond.F... Compiling mm_vdw.F... +Compiling mm_bond.F... Compiling mm_bond_coords.F... Compiling mm_link.F... Compiling mm_geom.F... Compiling mm_vdw_coords.F... -Compiling mm_neb.F... Compiling mm_bq.F... Compiling mm_cons.F... +Compiling mm_neb.F... mm_cons.F:68:29: 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) @@ -47484,14 +47517,6 @@ 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)) @@ -47505,6 +47530,14 @@ 143 | & call errquit("error getting crdparm "//pname,0 -1) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +mm_link.F:550:49: + + 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) + | 2 +...... + 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mm_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) @@ -47791,14 +47824,6 @@ Compiling matvecReal.F... Compiling matvecComplex.F... Compiling dimqm_EqmE.F... -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_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -47807,6 +47832,21 @@ 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmr_complex.F:215:41: + + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 +...... + 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +matvecComplex.F:63:62: + + 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -47815,6 +47855,30 @@ 89 | if(.not. rtdb_get(rtdb,'dimqm:lfirst',mt_log, 1, lfirst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dimqm_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)). dimqm_main.F:191:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) @@ -47841,40 +47905,14 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dimqm_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: +dimpar_input.F:265:38: - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 ...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling t2.F... -Compiling pphilo.F... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -47882,13 +47920,8 @@ 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -matvecComplex.F:63:62: - - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling t2.F... +Compiling pphilo.F... Compiling dimqm_fldpot.F... Compiling dimqm_EqmN.F... Compiling dimqm_printAtomicDipoles.F... @@ -47899,6 +47932,7 @@ Compiling dimqm_printAtoms.F... Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... +Compiling seeded_qmr_real.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -47907,7 +47941,6 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... dimqm_printAtoms.F:39:59: @@ -47930,23 +47963,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). 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)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -48003,24 +48019,8 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dim_getv.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)). seeded_qmr_real.F:121:38: 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) @@ -48029,6 +48029,23 @@ 121 | $ mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +seeded_qmr_real_augment.F:130:62: + + 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) + | 2 +...... + 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +seeded_qmr_real_augment.F:342:49: + + 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) + | 2 +...... + 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling dim_getv.F... dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -48037,6 +48054,22 @@ 199 | call ga_zero(g_dim_r) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +qmr_seed_complex.F:202:36: + + 199 | $ mt_dcpl, 1, sinn)) + | 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_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) @@ -48045,7 +48078,6 @@ 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dim_tabcd.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -48069,6 +48101,7 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling dim_tabcd.F... Compiling dim_eval_fnl.F... Compiling dim_grid_quadv0.F... Compiling dim_grid_quadv0a.F... @@ -48077,6 +48110,14 @@ Compiling dimqm_rohf.F... Compiling dimqm_util.F... Compiling dimqm_addop_uhf.F... +dimqm_util.F:73:57: + + 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -48090,14 +48131,6 @@ 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) | 1 Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) -dimqm_util.F:73:57: - - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_rohf.F:136:59: 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) @@ -48220,8 +48253,8 @@ Compiling gwmol.F... Compiling ga_chol_inv_seq.F... Compiling gw_input.F... -Compiling gw_init.F... Compiling gw_defaults.F... +Compiling gw_init.F... Compiling gw_finalize.F... Compiling gw_memory.F... Compiling gw_vxc.F... @@ -48277,9 +48310,6 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling gw_cdgw_graph.F... -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) @@ -48287,6 +48317,7 @@ 87 | call ga_brdcst(1038,clusters, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling gw_cdgw_graph.F... gw_cdgw_newton.F:173:32: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48295,6 +48326,8 @@ 173 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling gw_analytic.F... +Compiling gw_analytic_newton.F... Compiling gw_analytic_graph.F... gw_init.F:83:56: @@ -48312,14 +48345,6 @@ 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' -gw_analytic_newton.F:104:28: - - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 104 | 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_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -48328,6 +48353,14 @@ 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' +gw_analytic_newton.F:104:28: + + 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 + 104 | call ga_brdcst(1038,clusters, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_analytic_newton.F:204:32: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48364,7 +48397,6 @@ 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) | 1 Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) -Compiling gw_cdgw_buildrn_minres.F... gw_minres.F:98:46: 98 | call gw_aprod(OV1,factor,x,y,-2d0,0d0,npoles,n) @@ -48388,6 +48420,7 @@ 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling gw_cdgw_buildrn_minres.F... gw_cdgw_buildrn_minres.F:207:28: 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) @@ -48396,26 +48429,6 @@ 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_ri_init.F:188:72: - - 188 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_ri_init.F:31:39: - - 31 | integer g_3ceris,shlo,shhi,offset,ld - | ^ -note: 'offset' was declared here -gw_cdgw_buildpi.F:298:20: - - 298 | elseif (dorfp) then - | ^ -Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildpi.F:40:22: - - 40 | logical ok,dorfp - | ^ -note: 'dorfp' was declared here gw_cdgw_buildrn_minres.F:192:72: 192 | $ (0.5d0/(temp - arg))**2) ) @@ -48436,6 +48449,26 @@ 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor | ^ note: 'dfactor.offset' was declared here +gw_cdgw_buildpi.F:298:20: + + 298 | elseif (dorfp) then + | ^ +Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] +gw_cdgw_buildpi.F:40:22: + + 40 | logical ok,dorfp + | ^ +note: 'dorfp' was declared here +gw_ri_init.F:188:72: + + 188 | offk = k_buf + offset*nij + | ^ +Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] +gw_ri_init.F:31:39: + + 31 | integer g_3ceris,shlo,shhi,offset,ld + | ^ +note: 'offset' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libgwmol.lock @@ -48496,14 +48529,14 @@ Compiling ylagtf.F... Compiling ylagts.F... Compiling yasum.F... -Compiling ypotrf.F... Compiling ypotri.F... +Compiling ypotrf.F... Compiling ysygv.F... Compiling ygeev.F... Compiling ygeevx.F... Compiling ygels.F... -Compiling ygtsv.F... Compiling ygelss.F... +Compiling ygtsv.F... Compiling ypftrf.F... Compiling ypftri.F... Compiling ytfsm.F... @@ -48518,8 +48551,8 @@ Compiling jcopy.F... Compiling jdotc.F... Compiling ijamax.F... -Compiling jgeev.F... Compiling jgesvd.F... +Compiling jgeev.F... Compiling jgetrs.F... Compiling jgetrf.F... Compiling jlacpy.F... @@ -48532,8 +48565,8 @@ Compiling ysyr2k.F... Compiling ytrmm.F... Compiling ytrtri.F... -Compiling ysyrk.F... Compiling jlacp2.F... +Compiling ysyrk.F... Compiling jsyrk.F... Compiling jsysv.F... Compiling jsytrf.F... @@ -52169,7 +52202,7 @@ converting tce_mrcc_ao2e.F to 32-bit integers for BLAS/LAPACK converting tce_subnxtask.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 32-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.3513349 +Could not open file: tce_mrcc_sublock.F.2076266 converting eaf_mrcc.F to 32-bit integers for BLAS/LAPACK converting tce_t3ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 32-bit integers for BLAS/LAPACK @@ -52349,16 +52382,16 @@ for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG @@ -52382,24 +52415,24 @@ `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 smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done echo "# Request modules from user: pnnl" >> nwchem_config.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" >> 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" >> nwchem_config.h -echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -echo corresponding to these libraries: >> NWCHEM_CONFIG +echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h -echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h +echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG @@ -53901,11 +53934,11 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/basis' Compiling basis.F... Compiling bas_input.F... -Compiling bas_checksum.F... Compiling bas_contrib.F... -Compiling bas_blas.F... +Compiling bas_checksum.F... Compiling basisP.F... Compiling bas_blasP.F... +Compiling bas_blas.F... Compiling bas_vec_info.F... bas_checksum.F:45:43: @@ -54098,8 +54131,8 @@ Compiling input_set.F... Compiling input_title.F... Compiling get_inp_file.F... -Compiling speech_input.F... Compiling memory_def.F... +Compiling speech_input.F... input_set.F:173:12: 170 | $ int_mb(i_values)) @@ -54152,6 +54185,16 @@ Compiling rtdb_seq.c... Compiling context.c... Compiling context_f2c.c... +context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] + 135 | static void context_print() + | ^~~~~~~~~~~~~ +rtdb_seq.c: In function 'ma_print': +rtdb_seq.c:137:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 137 | nprint += fprintf(file, "%d ", ((Integer *) p)[i]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' rtdb.c: In function 'rtdb_broadcast': rtdb.c:91:11: warning: unused variable 'type' [-Wunused-variable] @@ -54165,16 +54208,6 @@ rtdb.h:145:38: note: previously declared as an array 'char[36]' 145 | extern int rtdb_getfname(const int, char [36]); | ^~~~~~~~~ -context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] - 135 | static void context_print() - | ^~~~~~~~~~~~~ -rtdb_seq.c: In function 'ma_print': -rtdb_seq.c:137:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 137 | nprint += fprintf(file, "%d ", ((Integer *) p)[i]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld rtdb_seq.c: At top level: rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] 1192 | char* fname) @@ -54211,25 +54244,9 @@ Compiling task_thermo.F... Compiling task_et.F... Compiling task_save_state.F... +Compiling task_input.F... Compiling task.F... Compiling task_shell_input.F... -Compiling task_input.F... -task_dynamics.F:94:61: - - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_freq.F:131:58: - - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54246,7 +54263,22 @@ 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_num_grad.F... +task_dynamics.F:94:61: + + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_freq.F:131:58: + + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -54263,6 +54295,30 @@ 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task.F:180:50: + + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 +...... + 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +task_gradient.F:560:50: + + 320 | $ numerical)) numerical = .false. + | 2 +...... + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_gradient.F:66:57: + + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54303,36 +54359,23 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling task_vscf.F... -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:180:50: +task_optimize.F:160:63: - 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 + 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). + 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling task_num_grad.F... +Compiling task_vscf.F... Compiling task_property.F... Compiling task_dntmc.F... Compiling task_bsse.F... Compiling task_jefftce.F... Compiling task_ncc.F... +Compiling task_rfcf.F... +Compiling task_gwmol.F... task_dntmc.F:77:61: 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54341,32 +54384,6 @@ 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_rfcf.F... -Compiling task_gwmol.F... -task_optimize.F:160:63: - - 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_vscf.F:98:52: - - 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) - | 2 -...... - 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_vscf.F:156:58: - - 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54391,6 +54408,22 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_vscf.F:98:52: + + 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) + | 2 +...... + 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_vscf.F:156:58: + + 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -54468,9 +54501,6 @@ Compiling sym_map.F... Compiling sym_nwc.F... Compiling sym_apply_op.F... -Compiling sym_get_cart.F... -Compiling sym_grp_name.F... -Compiling sym_ap_cart.F... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -54481,6 +54511,9 @@ 32 | integer iop,lgth,unitf,print_level,i,j | ^ note: 'lgth' was declared here +Compiling sym_get_cart.F... +Compiling sym_grp_name.F... +Compiling sym_ap_cart.F... Compiling sym_cent_map.F... Compiling sym_num_ops.F... Compiling sym_ops_get.F... @@ -54489,8 +54522,8 @@ Compiling sym_geom_prj.F... Compiling cross_prod.F... Compiling sym_op_cname.F... -Compiling sym_pr_ops.F... Compiling deter3.F... +Compiling sym_pr_ops.F... Compiling sym_op_clsfy.F... Compiling sym_tr_bs_op.F... Compiling sym_bs_irrep.F... @@ -54533,8 +54566,8 @@ Compiling ffflush.F... Compiling print_center.F... Compiling util_flush.F... -Compiling util_sgroup.F... Compiling util_host.c... +Compiling util_sgroup.F... Compiling util_date.c... Compiling input_echo.F... Compiling util_transpose.F... @@ -54548,6 +54581,9 @@ Compiling ga_mix.F... Compiling ga_list.F... Compiling ga_it_proj.F... +Compiling ga_screen.F... +Compiling ga_get_diag.F... +Compiling fortchar.c... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -54556,23 +54592,7 @@ 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling ga_screen.F... -Compiling ga_get_diag.F... -Compiling fortchar.c... Compiling seq_output.F... -Compiling ga_mat2col.F... -Compiling util_ch_brd.F... -Compiling two_ind_trn.F... -Compiling util_pname.F... -Compiling sread.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) fortchar.c: In function 'fcrcv_': fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); @@ -54580,10 +54600,13 @@ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ +Compiling ga_mat2col.F... +Compiling util_ch_brd.F... +Compiling two_ind_trn.F... +Compiling util_pname.F... +Compiling sread.F... Compiling swrite.F... Compiling banner.f... -Compiling util_print.F... -Compiling util_module_avail.F... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -54592,7 +54615,14 @@ 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cp util_v_stub.F util_version.F +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) swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -54601,6 +54631,9 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +Compiling util_print.F... +Compiling util_module_avail.F... +cp util_v_stub.F util_version.F Compiling util_nwchem_version.F... Compiling util_ga_version.F... Compiling util_nwchem_paper.F... @@ -54611,6 +54644,14 @@ Compiling ma_solve.F... Compiling ga_local_mdot.F... Compiling util_cpusec.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_wallsec.F... Compiling gather.f... Compiling scatter.f... @@ -54625,16 +54666,9 @@ Compiling util_file_unlink.c... Compiling util_system.c... Compiling util_sleep.c... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling util_rtdb_state.F... Compiling ecce_print.c... +Compiling util_random.F... util_file_copy.c: In function 'util_file_parallel_copy': util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; @@ -54642,7 +54676,6 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ -Compiling util_random.F... Compiling util_job.F... Compiling util_getenv.F... Compiling util_getarg.F... @@ -54659,9 +54692,6 @@ Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... -Compiling get_density.F... -Compiling moeig_read.F... -Compiling util_debug.c... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -54670,7 +54700,6 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_erf.F... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54679,28 +54708,6 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_cflush.c... -Compiling util_ascii_plot.F... -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -moeig_read.F:69:45: - - 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 - 68 | if (ok .eq. 1) then - 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_length_scale.F... -Compiling ga_it2.F... -Compiling ga_lkain_ext.F... -Compiling ma_print.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -54733,11 +54740,36 @@ 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) +bgj.F:399:60: + + 69 | & 1, itype)) then + | 2 +...... + 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling get_density.F... +Compiling moeig_read.F... +Compiling util_debug.c... +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... +moeig_read.F:69:45: + + 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status + | 2 + 68 | if (ok .eq. 1) then + 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ga_extra.F... 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.)) @@ -54746,11 +54778,14 @@ 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util.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... +Compiling util_dra_test.F... +Compiling util_eaf_test.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -54815,34 +54850,6 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling util_dra_test.F... -Compiling util_eaf_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:18: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:26: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -54923,7 +54930,35 @@ 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_sf_test.F... +Compiling ga_lkain_2cpl3.F... Compiling util_io.F... +util_dra_test.F:101:38: + + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 +...... + 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:18: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:26: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling util_xyz.F... +Compiling util_ma.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -55028,28 +55063,7 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -Compiling util_xyz.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_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)) @@ -55082,8 +55096,23 @@ 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_mygabcast.c... -Compiling util_getppn.c... +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 ga_lkain_2cpl3_ext.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -55094,6 +55123,10 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here +Compiling util_dgeev.F... +Compiling util_nwsort.F... +Compiling util_mygabcast.c... +Compiling util_getppn.c... Compiling util_units.F... Compiling util_align.F... Compiling util_intrsc2008.F... @@ -55119,10 +55152,10 @@ Compiling erfc.c... Compiling linux_printaff.c... Compiling linux_setfpucw.c... -Making all in md5 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +Making all in md5 Compiling util_version.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' Compiling util_scalapack_info.F... Compiling md5wrap.c... Compiling md5.c... @@ -55192,7 +55225,6 @@ Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_lsolve.F... -Compiling ga_it_orth.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -55201,6 +55233,7 @@ 134 | call ifill(ndo, 0, unpacked(i2-base), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). +Compiling ga_it_orth.F... Compiling ga_orthog.F... Compiling idamin.f... Compiling util_jacobi.F... @@ -55208,9 +55241,10 @@ Compiling stpr_sjacobi.F... echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a -Compiling util_memcpy.c... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +Compiling util_memcpy.c... +Compiling ga_accback.c... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -55221,7 +55255,6 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here -Compiling ga_accback.c... Compiling ga_asymmetr.c... Compiling util_gnxtval.c... Compiling nxtask.F... @@ -55232,7 +55265,6 @@ Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... -Compiling icopy.f... nxtask.F:125:72: 125 | end @@ -55243,14 +55275,8 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -Compiling dsum.f... +Compiling icopy.f... nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -util_talker.c: In function 'util_talker_': -util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] - 23 | int sock = 0, valread; - | ^~~~~~~ -Compiling dgefa.f... -Compiling zsum.f... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -55259,6 +55285,13 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling dsum.f... +Compiling dgefa.f... +Compiling zsum.f... +util_talker.c: In function 'util_talker_': +util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] + 23 | int sock = 0, valread; + | ^~~~~~~ dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -55324,9 +55357,9 @@ (cd ./src/c; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/src/c' Compiling clustrfix.c... +Compiling mgscs.c... Compiling pscale.c... Compiling clustrxx4.c... -Compiling mgscs.c... Compiling clustrxx5.c... Compiling pstein4.c... Compiling pstein5.c... @@ -55335,28 +55368,6 @@ Compiling chol_bcst.c... Compiling choleski9.c... Compiling ci_entry.c... -peigs_dlasq1.c: In function 'peigs_dlasq1': -peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 33 | printf(" error in ylasq1 info = %d \n", *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 34 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ ci_entry.c: In function 'ci_entry': ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); @@ -55364,18 +55375,16 @@ | | | | int Integer {aka long int} | %ld +chol_bcst.c: In function 'chol_pipe_bcast': +chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 97 | Integer *junk, k, isize; + | ^~~~~ ci_entry.c:145:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 145 | printf("PeIGS: ci_entry_ :node %d : i < j \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ ci_entry.c: In function 'ci_entry_': ci_entry.c:231:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 231 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); @@ -55389,17 +55398,7 @@ | | | | int Integer {aka long int} | %ld -clustrxx4.c: In function 'clustrinv4_': ci_entry.c: In function 'ci_size_': -clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 84 | DoublePrecision eps; - | ^~~ -clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~ -clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~~~ ci_entry.c:321:20: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~ @@ -55443,6 +55442,37 @@ | | | | int Integer {aka long int} | %ld +b_ortho.c: In function 'b_ortho': +b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} ci_entry.c:402:60: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); | ~^ ~~~ @@ -55461,12 +55491,22 @@ | | | | int Integer {aka long int} | %ld +clustrxx4.c: In function 'clustrinv4_': +clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 84 | DoublePrecision eps; + | ^~~ ci_entry.c:409:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 409 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld +clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~ +clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ ci_entry.c:413:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 413 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem second argument is invalid \n", *me); | ~^ ~~~ @@ -55491,16 +55531,25 @@ | | | | int Integer {aka long int} | %ld +pscale.c: In function 'pscale_': +pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~~~ ci_entry.c:427:42: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 427 | printf(" Peigs: fil_mapvec_ node %d : 3rd argument error. \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -clustrxx5.c: In function 'clustrinv5_': -clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~ +pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~ +pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~ +pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~~~~ ci_entry.c:428:28: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 428 | printf("fil_mapvec_ %d \n", i); | ~^ ~ @@ -55519,10 +55568,6 @@ | | | | int Integer {aka long int} | %ld -chol_bcst.c: In function 'chol_pipe_bcast': -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ ci_entry.c:435:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 435 | printf("fil_mapvec_ %d \n", i); | ~^ ~ @@ -55532,6 +55577,7 @@ ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((long unsigned int)k * 8)' must not be NULL [-Waddress] 444 | if ( mapvec + k == NULL ) { | ^~ +pstein5.c: In function 'pstein5': ci_entry.c:446:44: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 446 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); | ~^ ~~~ @@ -55544,18 +55590,6 @@ | | | | int Integer {aka long int} | %ld -pscale.c: In function 'pscale_': -pstein5.c: In function 'pstein5': -choleski9.c: In function 'sub_chol0': -pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~~~ -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~ pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -55566,15 +55600,6 @@ | ~~ | | | Integer {aka long int} -pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ -pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~~~~ pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -55625,7 +55650,7 @@ | ~~~~~ | | | Integer {aka long int} -b_ortho.c: In function 'b_ortho': +mgscs.c: In function 'mgscs': pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", | ~^ @@ -55636,44 +55661,35 @@ | ~~~~~~~ | | | Integer {aka long int} -b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -mgscs.c: In function 'mgscs': mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); | ~^ ~~ | | | | int Integer {aka long int} | %ld +peigs_dlasq1.c: In function 'peigs_dlasq1': +peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 33 | printf(" error in ylasq1 info = %d \n", *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 34 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld clustrfix.c: In function 'clustrfix_': +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); | ~^ ~~~~~~~~~~~~~~~~ @@ -55710,10 +55726,27 @@ clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] 127 | Integer jblk, nblk; | ^~~~ +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ +clustrxx5.c: In function 'clustrinv5_': +clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~ clustrfix.c: At top level: clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] 62 | static Integer clustr_check(c1, cn, imin, imax) | ^~~~~~~~~~~~ +choleski9.c: In function 'sub_chol0': +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ Compiling conjug22.c... Compiling de_sym.c... Compiling exit.c... @@ -55728,23 +55761,6 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ -Compiling exit2.c... -Compiling forLL.c... -Compiling forLU.c... -exit2.c: In function 'l_exit_': -exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit2.c:61:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -Compiling gmax.c... exit.c: In function 'g_exit2_': exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); @@ -55758,6 +55774,7 @@ | | | | int Integer {aka long int} | %ld +Compiling exit2.c... exit.c: In function 'g_exit_': exit.c:151:36: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 151 | fprintf(stderr, "G_EXIT: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); @@ -55777,20 +55794,38 @@ | | | | int Integer {aka long int} | %ld +exit2.c: In function 'l_exit_': +exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit2.c:61:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +Compiling forLL.c... +Compiling forLU.c... +Compiling gmax.c... Compiling inverse.c... Compiling lu_mxm2.c... -Compiling mapdif.c... Compiling mapdif1.c... -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ +Compiling mapdif.c... Compiling matmax.c... +Compiling mdif2b.c... +Compiling mdiff1.c... +Compiling mdiff2.c... +mapdif.c: In function 'mapdif_': mapdif1.c: In function 'mapdif1_': mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 79 | Integer me; | ^~ -Compiling mdif2b.c... +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ inverse.c: In function 'pipe_bcst_prev_col': inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 91 | Integer *junk, *ptr, k, isize; @@ -55799,38 +55834,26 @@ inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ -Compiling mdiff1.c... -Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... Compiling mgs5.c... Compiling mxm25.c... +Compiling mxm5x.c... +Compiling mxm88.c... memreq.c: In function 'memreq_': -memreq_f.c: In function 'fmemreq_': -memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); | ~^ ~~ | | | | int Integer {aka long int} | %ld -memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); | ~^ ~~ | | | | int Integer {aka long int} | %ld +Compiling mxm_ll1.c... memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; | ^~~~~~ @@ -55861,13 +55884,22 @@ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ -Compiling mxm5x.c... -Compiling mxm88.c... -Compiling mxm_ll1.c... Compiling onenorm.c... +memreq_f.c: In function 'fmemreq_': +memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld Compiling ortho.c... Compiling pdspev_c.c... -Compiling pdspevx.c... ortho.c: In function 'ortho': ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", @@ -55967,14 +55999,101 @@ pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ +Compiling pdspevx.c... Compiling pdspgv_c.c... +Compiling pdspgvx.c... +Compiling pdsptri.c... +Compiling pipe_fut.c... +Compiling peigs_cmod.f... +Compiling pmmLSL.c... +Compiling pmmLUL.c... +pdspgv_c.c: In function 'pdspgv': +pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 320 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:319:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 320 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 353 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:352:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 353 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} pdspevx.c: In function 'pdspevx': +pipe_fut.c: In function 'pipe_bcst_fut_col': +pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 85 | Integer *junk, *ptr, k, isize; + | ^~~~~ +pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 353 | sprintf( filename, "pdspevx.%d", me); | ~^ ~~ | | | | int Integer {aka long int} | %ld +pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 229 | Integer i, j, k, isize, msize, me, nproc; + | ^~~~~ pdspevx.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -55995,6 +56114,10 @@ | ~~~~~~ | | | Integer {aka long int} +pmmLUL.c: In function 'pmmLUL': +pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ pdspevx.c:455:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -56015,7 +56138,6 @@ | ~~~~~~ | | | Integer {aka long int} -Compiling pdspgvx.c... pdspevx.c:482:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -56048,18 +56170,83 @@ | | | | int Integer {aka long int} | %ld +pdsptri.c: In function 'pdsptri': +pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld +pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld +pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspevx.c:1068:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); | ~^ ~~ @@ -56102,84 +56289,11 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ -Compiling pdsptri.c... -pdspgv_c.c: In function 'pdspgv': -pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 320 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:319:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 320 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 353 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:352:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 353 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 229 | Integer i, j, k, isize, msize, me, nproc; - | ^~~~~ -Compiling peigs_cmod.f... +pmmLSL.c: In function 'pmmLSL': +pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ +Compiling pmmlsl2.c... pdspgvx.c: In function 'pdspgvx': pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -56259,6 +56373,7 @@ | | | | int Integer {aka long int} | %ld +Compiling pxerbla.c... pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ @@ -56289,89 +56404,10 @@ | | | | int Integer {aka long int} | %ld -Compiling pipe_fut.c... -pdsptri.c: In function 'pdsptri': -Compiling pmmLSL.c... -pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -Compiling pmmLUL.c... -Compiling pmmlsl2.c... -Compiling pxerbla.c... -pipe_fut.c: In function 'pipe_bcst_fut_col': -pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 85 | Integer *junk, *ptr, k, isize; - | ^~~~~ Compiling qsort.c... -pmmLSL.c: In function 'pmmLSL': -pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ -pmmLUL.c: In function 'pmmLUL': -pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ +Compiling residual.c... +Compiling resid.c... +Compiling sfnorm.c... pmmlsl2.c: In function 'pmmlsl2': pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; @@ -56386,38 +56422,28 @@ | | | | int Integer {aka long int} | %ld -Compiling resid.c... -Compiling residual.c... -Compiling sfnorm.c... Compiling shellsort.c... Compiling soluf.c... Compiling sonenorm.c... Compiling soort.c... Compiling sort.c... Compiling sorteig.c... -soluf.c: In function 'upperUF_': -soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] - 91 | DoublePrecision safeulp; - | ^~~~~~~ +Compiling tred22.c... sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ +soluf.c: In function 'upperUF_': +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ +Compiling treesort3.c... sorteig.c: In function 'sorteig': sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ -Compiling tred22.c... -Compiling treesort3.c... Compiling tresid.c... -Compiling util.c... -Compiling xerbla.c... tred22.c: In function 'tred2': -treesort3.c: In function 'reduce_list3': -treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] - 109 | Integer *junk, k, num_indx; - | ^~~~ -Compiling mapchk.c... tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); | ~^ ~~ @@ -56430,7 +56456,19 @@ | | | | int Integer {aka long int} | %ld +Compiling util.c... +treesort3.c: In function 'reduce_list3': +treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] + 109 | Integer *junk, k, num_indx; + | ^~~~ +tresid.c: In function 'tresid': +tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] + 118 | DoublePrecision t, derror, normA, ulp, dumb; + | ^~~~ +Compiling xerbla.c... +Compiling mapchk.c... Compiling pdiff.c... +Compiling pgexit.c... mapchk.c: In function 'mapchk_': mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] 59 | for (indx = 0; indx < *n; indx++ ) @@ -56438,11 +56476,6 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -Compiling pgexit.c... -tresid.c: In function 'tresid': -tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] - 118 | DoublePrecision t, derror, normA, ulp, dumb; - | ^~~~ xerbla.c: In function 'xerbla': xerbla.c:45:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 45 | fprintf(stdout, " processor %d \n", mxmynd_()); @@ -56460,8 +56493,13 @@ | ~~~~~ | | | Integer {aka long int} -Compiling reducemap.c... -Compiling pstebz10.c... +pgexit.c: In function 'pgexit': +pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld pdiff.c: In function 'pdiff': pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); @@ -56469,7 +56507,6 @@ | | | | int Integer {aka long int} | %ld -Compiling pstebz11.c... pdiff.c:131:58: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", | ~^ @@ -56490,14 +56527,19 @@ | ~~~~~~~~~ | | | Integer {aka long int} -pgexit.c: In function 'pgexit': -pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld +Compiling reducemap.c... +Compiling pstebz10.c... +Compiling pstebz11.c... Compiling inv_it4.c... +Compiling inv_it5.c... +Compiling inv_it3.c... +Compiling peigs_tldlfact.c... +Compiling clustrf5.c... +Compiling r_ritz.c... +inv_it5.c: In function 'inv_it5': +inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 72 | DoublePrecision xj, sep; + | ^~~ pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -56505,17 +56547,22 @@ pstebz10.c:229:24: warning: variable 'safemn' set but not used [-Wunused-but-set-variable] 229 | DoublePrecision ulp, safemn, onenrm; | ^~~~~~ +inv_it4.c: In function 'inv_it4': pstebz10.c:229:19: warning: variable 'ulp' set but not used [-Wunused-but-set-variable] 229 | DoublePrecision ulp, safemn, onenrm; | ^~~ +inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 78 | DoublePrecision xj, sep; + | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ pstebz10.c:226:11: warning: variable 'j' set but not used [-Wunused-but-set-variable] 226 | Integer j, i, i1split, jsplit, blksz; | ^ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -Compiling inv_it5.c... -Compiling inv_it3.c... pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -56538,21 +56585,13 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -Compiling peigs_tldlfact.c... -Compiling clustrf5.c... -inv_it4.c: In function 'inv_it4': -inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 78 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] - 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; - | ^~~~~~ -inv_it5.c: In function 'inv_it5': -inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 72 | DoublePrecision xj, sep; - | ^~~ -Compiling r_ritz.c... -Compiling gdot.F... +r_ritz.c: In function 'r_ritz_': +r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~~~ +r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~ clustrf5.c: In function 'clustrf5_': clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] 188 | DoublePrecision ortol, xj, sepfine; @@ -56569,13 +56608,6 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ -r_ritz.c: In function 'r_ritz_': -r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~~~ -r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~ pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -56594,6 +56626,7 @@ clustrf5.c:187:19: note: 'xjm' was declared here 187 | DoublePrecision xjm, eps1; | ^~~ +Compiling gdot.F... ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpeigs.a clustrfix.o mgscs.o pscale.o clustrxx5.o clustrxx4.o pstein4.o pstein5.o peigs_dlasq1.o b_ortho.o chol_bcst.o choleski9.o ci_entry.o conjug22.o de_sym.o exit.o exit2.o forLL.o forLU.o gmax.o inverse.o lu_mxm2.o mapdif.o mapdif1.o matmax.o mdif2b.o mdiff1.o mdiff2.o memreq.o memreq_f.o mgs5.o mxm25.o mxm5x.o mxm88.o mxm_ll1.o onenorm.o ortho.o pdspev_c.o pdspevx.o pdspgv_c.o pdspgvx.o pdsptri.o peigs_cmod.o pipe_fut.o pmmLSL.o pmmLUL.o pmmlsl2.o pxerbla.o qsort.o resid.o residual.o sfnorm.o shellsort.o soluf.o sonenorm.o soort.o sort.o sorteig.o tred22.o treesort3.o tresid.o util.o xerbla.o mapchk.o pdiff.o pgexit.o reducemap.o pstebz10.o pstebz11.o inv_it4.o inv_it5.o inv_it3.o peigs_tldlfact.o clustrf5.o r_ritz.o gdot.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpeigs.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/src/c' @@ -56602,17 +56635,15 @@ Compiling inverm.F... Compiling damax.f... Compiling dlaebz2.F... -Compiling dstebz3.F... Compiling heapsort.f... Compiling neblw2.F... +Compiling dstebz3.F... Compiling dgetavec.F... Compiling dgetavec2.f... Compiling dgetavec3.f... Compiling types1.f... Compiling xerbl2.f... Compiling menode.f... -Compiling pairup.f... -Compiling xstop.f... neblw2.F:123:72: 123 | RETURN @@ -56623,6 +56654,7 @@ 35 | INTEGER FUNCTION NEBLW2(N, V, D, E, WORK, INFO ) | ^ note: '__result_neblw2' was declared here +Compiling pairup.f... dstebz3.F:501:18: 501 | IF( GU.LT.WL ) THEN @@ -56643,6 +56675,7 @@ 194 | $ TMP1, TMP2, TNORM, ULP, WKILL, WL, WLU, WU, WUL | ^ note: 'wu' was declared here +Compiling xstop.f... dstebz3.F:570:39: 570 | IF( W( JE ).LE.WLU .AND. IDISCL.GT.0 ) THEN @@ -56677,11 +56710,11 @@ (cd ./comm; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/comm' Compiling mxbrod.F... -Compiling mxcombv1.F... Compiling mxsubs.F... +Compiling mxcombv1.F... Compiling sum.F... -Compiling maxx.F... Compiling peigs_dgop.F... +Compiling maxx.F... mxbrod.F:84:20: 84 | integer srcpos @@ -56712,12 +56745,13 @@ Compiling onenorm_f.c... Compiling ortho_f.c... Compiling pdspev_f.c... +Compiling pdspevx_f.c... Compiling pdspgv_f.c... Compiling pdspgvx_f.c... -Compiling pdspevx_f.c... Compiling resid_f.c... Compiling residual_f.c... ortho_f.c: In function 'ortho_': +bortho_f.c: In function 'bortho_': ortho_f.c:115:46: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -56748,7 +56782,6 @@ | ~~ | | | Integer {aka long int} -bortho_f.c: In function 'bortho_': bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -56779,33 +56812,6 @@ | ~~ | | | Integer {aka long int} -pdspgv_f.c: In function 'pdspgv_': -pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 160 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgv_f.c:159:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 160 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdspgvx_f.c: In function 'pdspgvx_': pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -56834,32 +56840,6 @@ | int Integer {aka long int} | %ld pdspevx_f.c: In function 'pdspevx_': -pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdspev_f.c: In function 'pdspev_': pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -56881,12 +56861,65 @@ | ~~~~~~ | | | Integer {aka long int} +pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} pdspev_f.c:159:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 159 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld +pdspgv_f.c: In function 'pdspgv_': +pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 160 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgv_f.c:159:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 160 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld Compiling sonenorm_f.c... Compiling tresid_f.c... Compiling choleski_f.c... @@ -56920,8 +56953,8 @@ Compiling bq_input.F... Compiling bq_data.F... Compiling bq_rtdb.F... -Compiling bq_force.F... Compiling bq_main.F... +Compiling bq_force.F... Compiling bq_checksum.F... bq_rtdb.F:109:50: @@ -56949,9 +56982,9 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/bq' Making libraries in cons make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/cons' -Compiling cons.F... Compiling cons_input.F... Compiling cons_utils.F... +Compiling cons.F... Compiling cons_springs.F... Compiling cons_rtdb.F... Compiling cons_data.F... @@ -57043,10 +57076,6 @@ Compiling int_canon.F... Compiling int_chk_init.F... Compiling int_chk_sh.F... -int_2e2c.F:58:0: - - 58 | #define USE_TEXAS -Warning: "USE_TEXAS" redefined cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -57054,6 +57083,10 @@ :11:0: note: this is the location of the previous definition +int_2e2c.F:58:0: + + 58 | #define USE_TEXAS +Warning: "USE_TEXAS" redefined :11:0: note: this is the location of the previous definition @@ -57068,8 +57101,6 @@ Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... -Compiling int_mem.F... -Compiling int_mpolel.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -57078,16 +57109,10 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling int_mem.F... +Compiling int_mpolel.F... Compiling int_mpole.F... Compiling int_nint.F... -Compiling int_pgen1e.F... -Compiling int_projpole.F... -Compiling int_term.F... -Compiling intd_1eh1.F... -Compiling intd_1eov.F... -Compiling intd_1eke.F... -Compiling int_1er.F... -Compiling intd_2e2c.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -57096,12 +57121,21 @@ 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling int_pgen1e.F... +Compiling int_projpole.F... +Compiling int_term.F... +Compiling intd_1eh1.F... +Compiling intd_1eov.F... +Compiling intd_1eke.F... +Compiling int_1er.F... +Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... Compiling intd_init.F... Compiling intd_1e3ov.F... Compiling intbd_init4c.F... Compiling intbd_2e4c.F... +Compiling intbdd_init4c.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -57126,11 +57160,20 @@ 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... Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... Compiling intdd_1eh1.F... Compiling intdd_1eov.F... +Compiling intdd_2e2c.F... +Compiling intdd_2e4c.F... +intd_init.F:368:50: + + 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -57147,17 +57190,6 @@ 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... -Compiling intdd_2e3c.F... -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -57166,17 +57198,12 @@ 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intdd_2e3c.F... Compiling intdd_init.F... Compiling intp_1eke.F... Compiling intp_1eov.F... Compiling intp_1epe.F... Compiling intp_2e2c.F... -Compiling intp_2e3c.F... -Compiling intp_mpole.F... -Compiling intp_1e1cpe.F... -Compiling intp_2e3ct.F... -Compiling intp_mpolel.F... -Compiling intp_txyz.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -57185,8 +57212,14 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intpd_1eke.F... +Compiling intp_2e3c.F... +Compiling intp_mpole.F... +Compiling intp_1e1cpe.F... +Compiling intp_2e3ct.F... +Compiling intp_mpolel.F... +Compiling intp_txyz.F... Compiling intpd_1e1cpe.F... +Compiling intpd_1eke.F... Compiling intpd_1eov.F... Compiling intpd_1epe.F... Compiling intpd_2e2c.F... @@ -57239,9 +57272,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/int' Compiling hf3PEabc.F... Compiling hf3mkr.f... -Compiling defNxyz.F... Compiling hf3pot.F... Compiling getNxyz.F... +Compiling defNxyz.F... Compiling matchNxyz.F... Compiling hf1.F... Compiling hf1mke3.f... @@ -57252,7 +57285,6 @@ 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 @@ -57263,14 +57295,15 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here +Compiling hfctr3.f... Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... Compiling hfmke.F... Compiling hfmkr.F... Compiling hfnai.f... -Compiling igamma.F... Compiling hfset.F... +Compiling igamma.F... Compiling hf_print.f... Compiling hfreord_pq.f... Compiling hf1_tran.F... @@ -57304,8 +57337,8 @@ Compiling int_norm.F... Compiling nmcoef.F... Compiling int_norm_2c.F... -Compiling int_spcart.F... Compiling int_chk_sum.F... +Compiling int_spcart.F... Compiling nmcoef2c.F... int_spcart.F:824:39: @@ -57445,8 +57478,8 @@ 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-7.2.3/build-mpich/src/NWints/ints_sp' @@ -57470,8 +57503,8 @@ Compiling hf2d_2a.F... Compiling hf2d_2b.F... Compiling hf2d_2a2b.F... -Compiling hf2d_3a.F... Compiling hf2d_3a2b.F... +Compiling hf2d_3a.F... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... Compiling hf2PRtoAB.f... @@ -57527,6 +57560,11 @@ 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:102:72: + + 102 | call doblock2(ibl,bl(ijblock),idoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -57537,251 +57575,16 @@ 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +spec_calcint.F:106:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 106 | call doblock2(kbl,bl(klblock),jdoit) | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: - - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: - - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: - - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: - - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: - - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: - - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: - - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: - - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: - - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: - - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:102:72: - - 102 | call doblock2(ibl,bl(ijblock),idoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:106:72: - - 106 | call doblock2(kbl,bl(klblock),jdoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:111:72: 111 | * isbl_size,isbl_point) @@ -57812,6 +57615,11 @@ 126 | call get_nparts(isupb,bl(isbl_part),nparts) | 1 Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:134:72: 134 | * bl(isbl_copy) ) @@ -57832,6 +57640,11 @@ 136 | * bl(isbl_copy),maxsize) | 1 Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:158:72: 158 | * bl(ijpres2),bl(klpres2) ) @@ -57872,6 +57685,16 @@ 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) @@ -57912,6 +57735,16 @@ 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:379:72: 379 | * isbl_size,isbl_point) @@ -57927,6 +57760,11 @@ 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:386:72: 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) @@ -57937,31 +57775,66 @@ 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:386:72: 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:406:72: 406 | * bl(isymm),nblspec) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:406:72: 406 | * bl(isymm),nblspec) | 1 Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: + + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: + + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) @@ -57972,6 +57845,11 @@ 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) @@ -57982,21 +57860,71 @@ 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1455:72: 1455 | * isbl_size,isbl_point) @@ -58007,6 +57935,11 @@ 1455 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1459:72: 1459 | * bl(map_n0), nbls_n0) @@ -58017,6 +57950,56 @@ 1459 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:893:72: 893 | * isbl_size,isbl_point) @@ -58037,11 +58020,61 @@ 897 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) 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) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1793:72: 1793 | * isbl_size,isbl_point) @@ -58122,96 +58155,6 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) @@ -58257,8 +58200,6 @@ 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -Compiling precalc2.F... -Compiling prepint.F... assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -58564,6 +58505,98 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +Compiling precalc2.F... +spec_block.F:84:72: + + 84 | * bl(nblock1),nbl1,nbl2,nbl4) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) +Compiling prepint.F... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -58687,6 +58720,47 @@ Compiling shells.F... Compiling time.f... Compiling zeroint.F... +precalc2.F:1623:72: + + 1623 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1524:24: + + 1524 | est_ip=1.0d0 + | ^ +note: 'est_ip' was declared here +precalc2.F:1621:72: + + 1621 | fctsp= abs( est_is*est_jp ) + | ^ +Warning: 'est_is' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1523:24: + + 1523 | est_is=csi + | ^ +note: 'est_is' was declared here +precalc2.F:1623:72: + + 1623 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1549:24: + + 1549 | est_jp=1.0d0 + | ^ +note: 'est_jp' was declared here +precalc2.F:1628:72: + + 1628 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1606:25: + + 1606 | factab=abs( est_is*est_js ) + | ^ +note: 'factab' was declared here +Compiling missing.f... zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -58787,7 +58861,6 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -Compiling missing.f... Compiling texas_stubs.F... texas_stubs.F:7:0: @@ -58797,6 +58870,7 @@ 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 ) @@ -58817,9 +58891,9 @@ 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling transfor.F... Compiling gencon.f... Compiling derivat.F... +Compiling convert.f... gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -58835,49 +58909,7 @@ 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 convert.f... -precalc2.F:1623:72: - - 1623 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1524:24: - - 1524 | est_ip=1.0d0 - | ^ -note: 'est_ip' was declared here -precalc2.F:1621:72: - - 1621 | fctsp= abs( est_is*est_jp ) - | ^ -Warning: 'est_is' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1523:24: - - 1523 | est_is=csi - | ^ -note: 'est_is' was declared here -precalc2.F:1623:72: - - 1623 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1549:24: - - 1549 | est_jp=1.0d0 - | ^ -note: 'est_jp' was declared here -precalc2.F:1628:72: - - 1628 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1606:25: - - 1606 | factab=abs( est_is*est_js ) - | ^ -note: 'factab' was declared here Compiling test_calc2.f... -Compiling screened_op.F... spec_destiny.F:341:72: 341 | icfx(integ_n0)=iix(1) @@ -58918,7 +58950,33 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +Compiling screened_op.F... Compiling trobsa.F... +precalc2.F:488:24: + + 488 | est_ip=1.d0 + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:579:72: + + 579 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:517:24: + + 517 | est_jp=1.d0 + | ^ +note: 'est_jp' was declared here +precalc2.F:584:72: + + 584 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:562:25: + + 562 | factab=abs( est_is*est_js ) + | ^ +note: 'factab' was declared here trobsa.F:292:72: 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) @@ -58989,31 +59047,6 @@ 1023 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -precalc2.F:488:24: - - 488 | est_ip=1.d0 - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:24: - - 517 | est_jp=1.d0 - | ^ -note: 'est_jp' was declared here -precalc2.F:584:72: - - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:25: - - 562 | factab=abs( est_is*est_js ) - | ^ -note: 'factab' was declared here trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) @@ -59173,9 +59206,6 @@ Compiling ecp_locint1.F... Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... -Compiling ecp_t1_Q3int.F... -Compiling ecp_t1_Q3pow.F... -Compiling ecp_t1_Q4int.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -59186,6 +59216,9 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^ note: 'prefac' was declared here +Compiling ecp_t1_Q3int.F... +Compiling ecp_t1_Q3pow.F... +Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... @@ -59221,8 +59254,6 @@ Compiling hnd_sxyz.F... Compiling hnd_txyz.F... Compiling hnd_initd.F... -Compiling hnd_d1emem.F... -Compiling hnd_stvintd.F... hnd_sxyz.F:18:52: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -59238,6 +59269,8 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_d1emem.F... +Compiling hnd_stvintd.F... Compiling hnd_dderij.F... Compiling hnd_sd_ij.F... Compiling hnd_tvd_ij.F... @@ -59263,6 +59296,8 @@ Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... Compiling hnd_giaspd.F... +Compiling hnd_jkbcdf.F... +Compiling hnd_oechrg.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -59359,8 +59394,6 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_jkbcdf.F... -Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... Compiling hnd_giaxyz.F... @@ -59412,10 +59445,9 @@ Compiling rel_pot.F... Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... -Compiling rel_SSLL.F... Compiling rel_LLSS.F... +Compiling rel_SSLL.F... Compiling rel_SSSS.F... -Compiling rel_init_con.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ @@ -59424,10 +59456,13 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_init_con.F... Compiling dmd_input.F... Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... +Compiling rel_oneld_cosmo.F... +Compiling rel_2e4cd_sf.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -59436,10 +59471,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_2e4cd_sf.F... -Compiling rel_oneld_cosmo.F... Compiling rel_LLSSd.F... -Compiling rel_SSLLd.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -59448,6 +59480,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... rel_oneld_cosmo.F:115:17: @@ -59511,18 +59544,17 @@ Compiling atcond.F... Compiling denat.F... Compiling hamild.F... -Compiling teigd.F... Compiling outpud.F... +Compiling teigd.F... Compiling atomd.F... Compiling denmad.F... -Compiling pdfded.F... Compiling jacod.F... +Compiling pdfded.F... Compiling tracd.F... Compiling cmergd.F... Compiling densid.F... Compiling densid_z.F... Compiling oeigd.F... -Compiling shalfd.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -59531,21 +59563,22 @@ 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 shalfd.F... Compiling trafsd.F... -Compiling creded.F... -Compiling square.F... -Compiling tramad.F... -Compiling datoms.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx | ^ Warning: 'tt' may be used uninitialized [-Wmaybe-uninitialized] +Compiling creded.F... jacod.F:20:49: 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^ note: 'tt' was declared here +Compiling square.F... +Compiling tramad.F... +Compiling datoms.F... Compiling guess_mem.F... Compiling starcd.F... Compiling writel.F... @@ -59567,13 +59600,13 @@ Compiling rhf_dens_mo.F... Compiling comp4_insert.F... Compiling scf_sym_adap.F... -Compiling rhf_fock_2e.F... Compiling scf_lindep.F... -Compiling ga_atom_blk.F... +Compiling rhf_fock_2e.F... Compiling scf.F... +Compiling ga_atom_blk.F... Compiling scf_input.F... -Compiling schwarz_init.F... Compiling vectors_inp.F... +Compiling schwarz_init.F... Compiling int_1e_ga.F... scf_input.F:52:60: @@ -59592,6 +59625,15 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling schwarz_pr.F... +scf_lindep.F:69:51: + + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 2 +...... + 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ga_orth_mos.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -59608,18 +59650,6 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling ga_orth_mos.F... -scf_lindep.F:69:51: - - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 -...... - 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling schwarz_tidy.F... -Compiling int2e_balance.F... -Compiling vectors.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -59636,6 +59666,9 @@ 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling schwarz_tidy.F... +Compiling int2e_balance.F... +Compiling vectors.F... Compiling scf_sym_scr.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... @@ -59650,7 +59683,6 @@ Compiling fock_2e.F... Compiling fock_2e_et.F... Compiling fock_2e_a.F... -Compiling print_aoints.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -59659,6 +59691,7 @@ 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling print_aoints.F... movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -59683,9 +59716,6 @@ 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_b.F... -Compiling fock_upd_blk.F... -Compiling fock_2e_cdf.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -59734,6 +59764,9 @@ 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... @@ -59742,7 +59775,6 @@ 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 @@ -59839,9 +59871,18 @@ 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... Compiling scf_get_info.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)). rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -59890,14 +59931,6 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf.F:135:14: - - 135 | $ int_mb(k_irs), nmo) - | 1 -...... - 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling rohf_hscale.F... Compiling fock_2e_file.F... Compiling rohf_hxx.F... @@ -59905,7 +59938,6 @@ Compiling rohf_fock2g.F... Compiling scf_movecs.F... Compiling rohf_h1e.F... -Compiling rohf_h2e.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -59914,7 +59946,9 @@ 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_h2e.F... Compiling rohf_hessv2.F... +Compiling rohf_dens.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -59947,7 +59981,7 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_dens.F... +Compiling movecs_phase.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -59956,8 +59990,9 @@ 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling movecs_phase.F... Compiling riscf_fock.F... +Compiling riscf_init.F... +Compiling riscf_list.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -59974,7 +60009,6 @@ 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)). -Compiling riscf_init.F... vectors.F:195:43: 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) @@ -60015,20 +60049,11 @@ 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 riscf_list.F... Compiling riscf_tidy.F... Compiling riscf_trans.F... Compiling do_riscf.F... Compiling riscf_dovecs.F... Compiling rohf_scat.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 uhf.F... rohf_hessv2.F:293:14: @@ -60142,9 +60167,15 @@ 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +scf_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 uhf_hessv.F... -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -60153,7 +60184,10 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... Compiling print_integ_list.F... +Compiling print_1eints.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -60194,11 +60228,9 @@ 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) @@ -60207,6 +60239,7 @@ 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling rohf_lagr.F... Compiling rohf_diis.F... Compiling rhf_fock.F... Compiling multipole.F... @@ -60216,8 +60249,6 @@ Compiling int_dip_ga.F... Compiling fock_xc.F... Compiling fock_j_fit.F... -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... movecs_frag.F:84:63: 56 | $ call errquit('movecs_fragment: no fragment info?',0, @@ -60226,12 +60257,8 @@ 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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 rohf_jkfac.F... +Compiling uhf_jkfac.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -60303,11 +60330,20 @@ 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_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... Compiling scf_frozemb.F... Compiling print_integrals.F... Compiling rohf_hessv2_ext.F... +Compiling rohf_hessv3_ext.F... +Compiling uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -60356,9 +60392,6 @@ 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling uhf_hessv2_ext.F... -Compiling rohf_hessv3_ext.F... -Compiling uhf_precond_ext.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -60413,7 +60446,6 @@ | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -60492,8 +60524,9 @@ 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' +Compiling cosmo_fock.F... Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' uhf.F:2010:31: @@ -60606,14 +60639,14 @@ Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... -Compiling fock_2e_c.F... Compiling fock_labscal.F... +Compiling fock_2e_c.F... Compiling fock_scale.F... Compiling fock_densc.F... Compiling schwarz_atom.F... Compiling comp4_ext.F... -Compiling schwarz_sh.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' +Compiling schwarz_sh.F... Compiling int2e_file.F... Compiling ao_replicated.F... fock_2e_lab.F:1609:46: @@ -60656,8 +60689,8 @@ 916 | integer ilo, ihi, inprim, ingen, itype | ^ note: 'ihi' declared here -Compiling cheby.F... Compiling xlm_poles.F... +Compiling cheby.F... Compiling fastj.F... Compiling anlfit.F... Compiling cart_trans.F... @@ -60665,16 +60698,6 @@ Compiling solver.F... Compiling vsint.F... Compiling pot_shell.F... -vsint.F:999:72: - - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here solver.F:1030:15: 1029 | do j = 0,lmax @@ -60705,18 +60728,17 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -Compiling fastj_direct.F... -Compiling fastj_range.f... -anlfit.F:615:72: +vsint.F:999:72: - 615 | D(1)=PTWO + 999 | n4=n5 | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:42: +Warning: 'n5' is used uninitialized [-Wuninitialized] +vsint.F:999:11: - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^ -note: 'ptwo' was declared here + 999 | n4=n5 + | ^ +note: 'n5' was declared here +Compiling fastj_direct.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -60733,8 +60755,6 @@ 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 newfmm.F... -Compiling potential.F... anlfit.F:615:72: 615 | D(1)=PTWO @@ -60745,6 +60765,20 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here +Compiling fastj_range.f... +anlfit.F:615:72: + + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:42: + + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^ +note: 'ptwo' was declared here +Compiling newfmm.F... +Compiling potential.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' Compiling sint.F... sint.F:146:72: @@ -60772,7 +60806,6 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -60952,9 +60985,9 @@ Compiling direct_mp2.F... Compiling mointdriver.F... Compiling moints_1e.F... +Compiling moints_gsh1.F... Compiling moints_dbg.F... Compiling moints_mem.F... -Compiling moints_gsh1.F... Compiling moints_mp2.F... Compiling moints_stats.F... Compiling moints_full.F... @@ -60968,7 +61001,6 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/moints' moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -61009,14 +61041,7 @@ 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -sifs1.F:1371:13: - - 911 | & fcore, ibitv, ierr ) - | 2 -...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/moints' direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -61054,6 +61079,14 @@ 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) +sifs1.F:1371:13: + + 911 | & fcore, ibitv, ierr ) + | 2 +...... + 1371 | & wdummy, idummy, ierr ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling moints_cutil.c... Compiling moints_aodisk.F... Compiling moints_2x.F... @@ -61207,10 +61240,10 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/input_dft' Compiling dft_inpana.F... Compiling dft_rdinput.F... -Compiling tol_inp.F... Compiling dft_input.F... -Compiling xc_inp.F... Compiling grid_inp.F... +Compiling tol_inp.F... +Compiling xc_inp.F... Compiling conv_inp.F... Compiling cdft_inp.F... Compiling occup_input.F... @@ -61358,14 +61391,6 @@ 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:4094:55: - - 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) - | 2 -...... - 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_inpana.F:1093:28: 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -61382,6 +61407,14 @@ 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +xc_inp.F:4094:55: + + 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) + | 2 +...... + 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/input_dft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a dft_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 @@ -61395,8 +61428,8 @@ Compiling dft_swapab.F... Compiling dft_main0d.F... Compiling dft_scf.F... -Compiling dft_fockbld.F... Compiling print_irrep_occp.F... +Compiling dft_fockbld.F... Compiling dft_scfutil.F... Compiling dft_symbr.F... Compiling dft_pstat.F... @@ -61404,8 +61437,6 @@ Compiling dft_canorg.F... Compiling dft_diagn.F... Compiling dft_dump_info.F... -Compiling dft_fant.F... -Compiling dft_printinfo.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -61454,10 +61485,27 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dft_fant.F... +Compiling dft_printinfo.F... Compiling dft_fock_efield.F... +dft_main0d.F:118:59: + + 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) + | 2 +...... + 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_main0d.F:140:50: + + 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) + | 2 +...... + 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling dft_frac_mo.F... Compiling dft_nwmolden.F... -Compiling dft_spinflip.F... dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -61471,37 +61519,21 @@ 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dft_spinflip.F... +Compiling dft_quickguess.F... +dft_canorg.F:221:53: + + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 +...... + 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_fock_efield.F:95:72: 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling dft_quickguess.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' -dft_frac_mo.F:59:9: - - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_main0d.F:118:59: - - 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) - | 2 -...... - 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_main0d.F:140:50: - - 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) - | 2 -...... - 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -61606,6 +61638,7 @@ 2446 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -61614,14 +61647,14 @@ 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_canorg.F:221:53: +dft_frac_mo.F:59:9: - 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. - | 2 + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 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)). + 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_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... @@ -61630,8 +61663,8 @@ Compiling dft_s2_value.F... Compiling dft_scfcvg.F... Compiling diis_bld12.F... -Compiling diis_core.F... Compiling diis_bsolve.F... +Compiling diis_core.F... Compiling diis_driver.F... Compiling diis_hamwgt.F... Compiling dft_fdist_init.F... @@ -61691,9 +61724,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -61702,7 +61732,7 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling dft_uks_hessv.F... +Compiling dft_roks_step_energy.F... dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -61711,6 +61741,9 @@ 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_uks_energy.F... +Compiling dft_uks_hessv_2e.F... +Compiling dft_uks_hessv.F... Compiling dft_uks_nr_solve.F... dft_roks_fock.F:384:25: @@ -61753,14 +61786,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling dft_uks_search_precond.F... -dft_cg_solve.F:120:11: - - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 -...... - 120 | & ssmear))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -61794,6 +61819,14 @@ 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_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)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -61804,8 +61837,8 @@ Making all in so_dft make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/so_dft' Compiling dft_scf_so.F... -Compiling dft_mxovlso.F... Compiling dft_densmso.F... +Compiling dft_mxovlso.F... Compiling grad_force_so.F... Compiling dft_gradients_so.F... Compiling vectors_so.F... @@ -61819,7 +61852,25 @@ Compiling diis_refvec_so.F... Compiling movecs_anal_so.F... Compiling getv_coul.F... +dft_gradients_so.F:486:34: + + 484 | call intdd_init(rtdb,2,nmo) + | 2 + 485 | else + 486 | call intdd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_gradients_so.F:526:33: + + 524 | call intd_init(rtdb,2,nmo) + | 2 + 525 | else + 526 | call intd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling getv_exch0.F... +Compiling getv_exchX.F... +Compiling getv_exchY.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -61884,9 +61935,6 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_exchX.F... -Compiling getv_exchY.F... -Compiling getv_exchZ.F... grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -61895,24 +61943,7 @@ 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_gradients_so.F:486:34: - - 484 | call intdd_init(rtdb,2,nmo) - | 2 - 485 | else - 486 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients_so.F:526:33: - - 524 | call intd_init(rtdb,2,nmo) - | 2 - 525 | else - 526 | call intd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling getv_dftxc.F... -Compiling sym_mo_adapt_so.F... +Compiling getv_exchZ.F... dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -61961,8 +61992,11 @@ 2340 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling 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, @@ -61979,11 +62013,8 @@ 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_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, '+') @@ -61991,6 +62022,8 @@ 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... Compiling grad_dens_so2.F... Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... @@ -62035,8 +62068,8 @@ Compiling dft_fitcd.F... Compiling dft_fitvc.F... Compiling dft_genspm.F... -Compiling dft_get2eri.F... Compiling dft_getspm.F... +Compiling dft_get2eri.F... Compiling dft_getvc.F... Compiling dft_n3c.F... dft_fitcd.F:93:33: @@ -62075,8 +62108,8 @@ Compiling xc_exact_pot.F... Compiling xc_sicutil.F... Compiling chk_dens.F... -Compiling xc_util.F... Compiling xc_chkdispauto.F... +Compiling xc_util.F... Compiling xc_vdw_init.F... Compiling 2ndDerivB97.c... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/xc' @@ -62129,6 +62162,7 @@ Compiling xc_hfexch.F... Compiling xc_lebedev.F... Compiling xc_lyp88.F... +Compiling xc_perdew86.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -62137,7 +62171,6 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling xc_perdew86.F... Compiling xc_perdew91.F... Compiling xc_pw91lda.F... Compiling xc_pw91ldag.F... @@ -62152,6 +62185,7 @@ Compiling xc_eval_fnl.F... Compiling xc_fd.F... Compiling xc_pbe96.F... +Compiling xc_hcth.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -62162,16 +62196,13 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_hcth.F... Compiling xc_xpbe96.F... Compiling xc_xpw91.F... -Compiling xc_tarad.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac | ^ Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_murakn.F... xc_pbe96.F:30:26: 30 | double precision fac, facl @@ -62207,12 +62238,9 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +Compiling xc_tarad.F... +Compiling xc_murakn.F... Compiling xc_mitani.F... -Compiling xc_mitani_dmr.F... -Compiling xc_signf.F... -Compiling xc_gill96.F... -Compiling xc_xmpw91.F... -Compiling xc_xpkzb99.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -62253,11 +62281,16 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +Compiling xc_mitani_dmr.F... +Compiling xc_signf.F... +Compiling xc_gill96.F... +Compiling xc_xmpw91.F... +Compiling xc_xpkzb99.F... Compiling xc_cpkzb99.F... Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... -Compiling xc_ctpss03.F... Compiling xc_oep.F... +Compiling xc_ctpss03.F... Compiling xc_sic_pert.F... Compiling xc_sic.F... Compiling localize_sic.F... @@ -62265,11 +62298,6 @@ 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... xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -62360,12 +62388,15 @@ 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... -Compiling xc_cvs98.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -62416,6 +62447,7 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at3' was declared here +Compiling xc_xvs98.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -62476,6 +62508,7 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here +Compiling xc_cvs98.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -62518,7 +62551,6 @@ note: 'sss4' was declared here Compiling xc_xm06.F... Compiling xc_cm06.F... -Compiling xc_spbe96.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -62559,6 +62591,7 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here +Compiling xc_spbe96.F... Compiling xc_kt1.F... Compiling xc_ssbD_1.F... Compiling xc_s12x.F... @@ -62571,6 +62604,9 @@ Compiling hse08fx.F... Compiling xc_xsogga.F... Compiling xc_xmvs15.F... +Compiling xc_xm11.F... +Compiling xc_xmn12.F... +Compiling xc_xmn15.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -62681,12 +62717,8 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here -Compiling xc_xm11.F... -Compiling xc_xmn12.F... -Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... -Compiling steric_energy.F... xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) @@ -62777,6 +62809,7 @@ 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'ccb[5]' was declared here +Compiling steric_energy.F... Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... @@ -62786,6 +62819,8 @@ Compiling ts_vw.F... Compiling xc_xn12.F... Compiling xc_xscan.F... +Compiling xc_cscan.F... +Compiling xc_xscanl.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -62794,8 +62829,8 @@ 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... -Compiling xc_xscanl.F... +Compiling xc_cscanl.F... +Compiling ts_pc.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -62956,11 +62991,7 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here -Compiling xc_cscanl.F... -Compiling ts_pc.F... Compiling xc_xncap.F... -Compiling xc_xr2scan.F... -Compiling xc_xr2scanl.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -62986,7 +63017,6 @@ 232 | oma = 1d0 - regalpha | ^ Warning: 'regalpha' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_cr2scan.F... xc_xscan.F:145:31: 145 | double precision regalpha, dregalpha @@ -63122,36 +63152,8 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -xc_cscanl.F:359:72: - - 359 | & dfcadt*(Ec0-Ec1)*dtdgb) - | ^ -Warning: 'dtdgb' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscanl.F:112:49: - - 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn - | ^ -note: 'dtdgb' was declared here -xc_cscanl.F:361:72: - - 361 | Lmat(n,2) = Lmat(n,2) + ntot*dfcadt*dtdlb*(Ec0-Ec1) - | ^ -Warning: 'dtdlb' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscanl.F:112:63: - - 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn - | ^ -note: 'dtdlb' was declared here -xc_cscanl.F:355:72: - - 355 | Amat(n,2) = Amat(n,2) + vcn + ntot*dfcadt*(Ec0-Ec1)*dtdnb - | ^ -Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscanl.F:112:35: - - 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn - | ^ -note: 'dtdnb' was declared here +Compiling xc_xr2scan.F... +Compiling xc_xr2scanl.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -63212,7 +63214,38 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here +Compiling xc_cr2scan.F... Compiling xc_cr2scanl.F... +xc_cscanl.F:359:72: + + 359 | & dfcadt*(Ec0-Ec1)*dtdgb) + | ^ +Warning: 'dtdgb' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscanl.F:112:49: + + 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn + | ^ +note: 'dtdgb' was declared here +xc_cscanl.F:361:72: + + 361 | Lmat(n,2) = Lmat(n,2) + ntot*dfcadt*dtdlb*(Ec0-Ec1) + | ^ +Warning: 'dtdlb' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscanl.F:112:63: + + 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn + | ^ +note: 'dtdlb' was declared here +xc_cscanl.F:355:72: + + 355 | Amat(n,2) = Amat(n,2) + vcn + ntot*dfcadt*(Ec0-Ec1)*dtdnb + | ^ +Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscanl.F:112:35: + + 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn + | ^ +note: 'dtdnb' was declared here Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... @@ -63264,6 +63297,27 @@ Compiling dft_frozemb.F... Compiling dft_frozemb_fde.F... Compiling int_1e_fde.F... +dft_frozemb_fde.F:238:20: + + 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then + | 2 +...... + 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_frozemb_fde.F:360:41: + + 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, + | 1 +Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) +dft_frozemb_fde.F:492:31: + + 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) + | 2 +...... + 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling sca_lab_mat.F... Compiling dft_utilmap.F... Compiling dft_genutils.F... @@ -63294,27 +63348,6 @@ 134 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dft_frozemb_fde.F:238:20: - - 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then - | 2 -...... - 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_frozemb_fde.F:360:41: - - 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, - | 1 -Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) -dft_frozemb_fde.F:492:31: - - 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) - | 2 -...... - 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_utilmap.F:125:72: 125 | A (get_lo(3).le.get_hi(3)) @@ -63365,8 +63398,6 @@ 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling grid_memory.F... -Compiling grid_update_rtdb.F... grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -63383,9 +63414,6 @@ 151 | call ycopy(9,0d0,0,qrot, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling grid_tasks.F... -Compiling grid_gen_pts.F... -Compiling grid_setspac.F... grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -63402,30 +63430,6 @@ 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -grid_update_rtdb.F:33:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_update_rtdb.F:36:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_neighb.F... -Compiling grid_cleanup.F... -Compiling grid_gaussq.F... -Compiling grid_finpts.F... -Compiling grid_init.F... -Compiling grid_loop.F... -Compiling grid_xcfit.F... -Compiling dftg_loop.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -63450,7 +63454,34 @@ 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) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' +Compiling grid_memory.F... +Compiling grid_update_rtdb.F... +Compiling grid_tasks.F... +Compiling grid_gen_pts.F... +Compiling grid_setspac.F... +Compiling grid_neighb.F... +Compiling grid_cleanup.F... +Compiling grid_gaussq.F... +Compiling grid_finpts.F... +Compiling grid_init.F... +Compiling grid_loop.F... +Compiling grid_xcfit.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_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -63459,6 +63490,8 @@ 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dftg_loop.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... @@ -63481,6 +63514,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling grid_quadv0.F... Compiling grid_quadv0a.F... +Compiling grid_quadv0b.F... +Compiling grid_quadvc.F... +Compiling grid_file.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -63491,47 +63527,7 @@ 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_quadv0.F:463:72: - - 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -grid_quadv0.F:617:51: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:779:60: - - 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:911:47: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 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) @@ -63596,6 +63592,43 @@ 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:463:72: + + 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +grid_quadv0.F:617:51: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0.F:779:60: + + 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_quadv0.F:911:47: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 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 @@ -63808,6 +63841,16 @@ 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) +j_nucder_gen.F:21:55: + + 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) +j_nucder_gen.F:38:49: + + 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -63823,16 +63866,6 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) -j_nucder_gen.F:21:55: - - 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) -j_nucder_gen.F:38:49: - - 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/dftgrad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -63848,8 +63881,8 @@ Compiling tddft_init.F... Compiling tddft_memory.F... Compiling tddft_iguess.F... -Compiling tddft_davidson.F... Compiling tddft_dump.F... +Compiling tddft_davidson.F... Compiling tddft_transfm.F... Compiling tddft_contract.F... Compiling tddft_epsilon.F... @@ -63871,24 +63904,6 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 -...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -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 @@ -63961,6 +63976,14 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_davidson.F:262:51: + + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 2 +...... + 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -63977,18 +64000,34 @@ 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... +Compiling tddft_analysis.F... Compiling tddft_dftinit.F... Compiling tddft_finalize.F... Compiling tddft_schmidt.F... -Compiling tddft_fold.F... Compiling tddft_bdtensor.F... +Compiling tddft_fold.F... Compiling tddft_patch.F... Compiling tddft_civecs_phase.F... Compiling tddft_oscstr.F... Compiling tddft_checkpoint.F... Compiling tddft_restart.F... -Compiling tddft_s2.F... -Compiling tddft_simpleso.F... +tddft_restart.F:94:42: + + 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) + | 2 +...... + 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -64021,20 +64060,14 @@ 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_s2.F... +Compiling tddft_simpleso.F... Compiling tddft_lanczos.F... Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... Compiling tddft_prod_v.F... Compiling tddft_basis.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' -tddft_restart.F:94:42: - - 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) - | 2 -...... - 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -64043,7 +64076,15 @@ 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_lanczos.F:144:10: +tddft_prod_v.F:161:51: + + 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) + | 2 + 160 | & lecut = .false. + 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -64051,7 +64092,7 @@ 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 @@ -64059,15 +64100,7 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_prod_v.F:161:51: - - 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) - | 2 - 160 | & lecut = .false. - 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_lanczos_tda.F:144:10: +tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -64075,7 +64108,7 @@ 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 @@ -64106,8 +64139,6 @@ Compiling tddft_grad_mo.F... Compiling tddft_grad_xy.F... Compiling tddft_grad_load_mo.F... -Compiling tddft_grad_load_xy.F... -Compiling tddft_grad_tp.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -64116,6 +64147,7 @@ 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... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -64124,6 +64156,7 @@ 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_tp.F... tddft_gradient.F:475:61: 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -64143,7 +64176,6 @@ Compiling tddft_grad_compute_t.F... Compiling tddft_grad_r.F... Compiling tddft_grad_compute_r.F... -Compiling tddft_grad_trans_mo2ao.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -64168,6 +64200,7 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_trans_mo2ao.F... Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... @@ -64185,7 +64218,6 @@ Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... Compiling tddft_grad_g.F... -Compiling tddft_grad_compute_dao.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -64194,6 +64226,7 @@ 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... @@ -64203,8 +64236,6 @@ Compiling tddft_grad_print_array.F... Compiling tddft_grad_compute_energy.F... Compiling tddft_grad_anti_symmetrize.F... -Compiling tddft_grad_gxc.F... -Compiling tddft_grad_irreg_acc.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -64213,7 +64244,6 @@ 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_fxc_l.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -64238,6 +64268,9 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_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... @@ -64245,9 +64278,6 @@ Compiling tddft_grad_solve_save_x.F... Compiling tddft_grad_dxcdmat.F... Compiling tddft_grad_dfxc.F... -Compiling tddft_grad_quadv0b.F... -Compiling tddft_grad_dvxc.F... -Compiling tddft_grad_mpole.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -64256,6 +64286,9 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_quadv0b.F... +Compiling tddft_grad_dvxc.F... +Compiling tddft_grad_mpole.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft_grad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o @@ -64298,7 +64331,6 @@ | 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, '+') @@ -64306,8 +64338,7 @@ 284 | call ga_dgop(20166103, ener_scal, 1, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling zora_getv_EPR.F... -Compiling calc_zora_EPR.F... +Compiling dft_zora_EPR-NMR_tools.F... dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -64316,6 +64347,8 @@ 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... Compiling dft_zora_Hyperfine.F... dft_zora_utils.F:213:72: @@ -64392,6 +64425,8 @@ | 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... +Compiling zora_getv_sf.F... dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -64408,9 +64443,6 @@ 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling calc_zora_HFine.F... -Compiling zora_getv_sf.F... -Compiling zora_getv_so.F... dft_zora_EPR.F:376:72: 376 | factor=(-0.25d0)*coeffpol*ppt @@ -64421,6 +64453,7 @@ 339 | double precision toac(2),coeffpol,toscale | ^ note: 'coeffpol' was declared here +Compiling zora_getv_so.F... dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -64441,7 +64474,6 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here -Compiling calc_EFG.F... zora_getv_sf.F:293:72: 293 | g_dens(1)=g_dens0(1) @@ -64462,6 +64494,24 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here +Compiling calc_EFG.F... +dft_zora_Hyperfine.F:1515:38: + + 1504 | $ 1,hfineatoms)) + | 2 +...... + 1515 | $ hfineatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_Hyperfine.F:48:32: + + 48 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 1504 | $ 1,hfineatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling calc_zora_sf.F... zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -64482,11 +64532,9 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -Compiling calc_zora_sf.F... Compiling calc_zora_so.F... Compiling calc_zora_facs.F... Compiling get_ints_zora.F... -Compiling zora_recalc.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -64503,22 +64551,6 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -dft_zora_Hyperfine.F:1515:38: - - 1504 | $ 1,hfineatoms)) - | 2 -...... - 1515 | $ hfineatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_Hyperfine.F:814:72: 814 | & nexc) @@ -64529,6 +64561,7 @@ 782 | integer l_zetanuc,k_zetanuc | ^ note: 'k_zetanuc' declared here +Compiling zora_recalc.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/zora' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -64590,24 +64623,16 @@ 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_spectral_range.F:55:72: - - 55 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) zmat_max_abs_elem.F:47:72: 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -pack_buffer2ga.F:138:39: +zmat_spectral_range.F:55:72: - 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)). + 55 | $ 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) @@ -64616,8 +64641,6 @@ 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)). -Compiling elem_compare.F... -Compiling calc_array_partitioning.F... dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -64628,6 +64651,14 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +pack_buffer2ga.F:138:39: + + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + | 2 +...... + 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -64638,6 +64669,8 @@ 62 | $ call errquit (pname//"size of ainv must match size of a") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling elem_compare.F... +Compiling calc_array_partitioning.F... zmat_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") @@ -64723,8 +64756,8 @@ Compiling rt_tddft_movecs_import.F... Compiling rt_tddft_moocc.F... Compiling rt_tddft_atpoint.F... -Compiling rt_tddft_geom_mask.F... Compiling rt_tddft_snapshot.F... +Compiling rt_tddft_geom_mask.F... Compiling rt_tddft_estimate_rem.F... Compiling rt_tddft_vec_quad.F... rt_tddft_geom_mask.F:46:72: @@ -64777,25 +64810,6 @@ 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_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... -Compiling rt_tddft_spatial_potential.F... -rt_tddft_calc_dip_contribs.F:207:25: - - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 2 -...... - 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling rt_tddft_complex_evals.F... rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -64826,22 +64840,7 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_restart.F:240:29: - - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 -...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_restart.F:284:31: - - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") - | 2 -...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_excite.F... rt_tddft_calc.F:363:31: 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) @@ -64850,6 +64849,11 @@ 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_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... rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -64880,34 +64884,9 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_excite.F:376:47: - - 376 | val = val * rt_tddft_hann_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:378:51: - - 378 | val = val * rt_tddft_gaussian_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:380:51: - - 380 | val = val * rt_tddft_sin2ramp_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:80:72: - - 80 | call rt_tddft_update_fields (params, tt) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_excite.F:94:33: - - 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha - | 1 -...... - 412 | call rt_tddft_vec_zero (fvec) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). +Compiling rt_tddft_mocap.F... +Compiling rt_tddft_calc_dip_contribs.F... +Compiling rt_tddft_spatialcap.F... rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -64973,14 +64952,60 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_complex_evals.F:246:29: +Compiling rt_tddft_spatial_potential.F... +rt_tddft_calc_dip_contribs.F:207:25: - 242 | call ga_brdcst(100001, diff, msglen, 0) + 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) + | 2 +...... + 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +rt_tddft_restart.F:240:29: + + 237 | call ga_brdcst(100001, it_in, msglen, 0) | 2 ...... - 246 | call ga_brdcst(100002, imax, msglen, 0) + 240 | call ga_brdcst(100002, tt_in, msglen, 0) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +rt_tddft_restart.F:284:31: + + 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + | 2 +...... + 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +rt_tddft_excite.F:376:47: + + 376 | val = val * rt_tddft_hann_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:378:51: + + 378 | val = val * rt_tddft_gaussian_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:380:51: + + 380 | val = val * rt_tddft_sin2ramp_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:80:72: + + 80 | call rt_tddft_update_fields (params, tt) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_excite.F:94:33: + + 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha + | 1 +...... + 412 | call rt_tddft_vec_zero (fvec) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). +Compiling rt_tddft_complex_evals.F... rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -65001,6 +65026,14 @@ 370 | $ g_zaproj, g_movecs_gs, g_zaback) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_complex_evals.F:246:29: + + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 +...... + 246 | call ga_brdcst(100002, imax, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_spatial_potential.F:111:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// @@ -65043,14 +65076,6 @@ Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... Compiling rt_tddft_input.F... -rt_tddft_input_put_defaults.F:110:20: - - 63 | $ mt_log,1,.true.)) - | 2 -...... - 110 | $ mt_dbl,1,tol_zero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). rt_tddft_input_mocap.F:120:61: 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) @@ -65059,6 +65084,30 @@ 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_input_spatialcap.F:227:60: + + 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) + | 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_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) @@ -65067,6 +65116,14 @@ 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_input_put_defaults.F:110:20: + + 63 | $ mt_log,1,.true.)) + | 2 +...... + 110 | $ mt_dbl,1,tol_zero)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). rt_tddft_input.F:136:22: 65 | $ mt_int,1,nfields)) @@ -65090,30 +65147,6 @@ 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_field.F:218:72: 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) @@ -65187,11 +65220,6 @@ 44 | integer fd | ^ note: 'fd' was declared here -rt_tddft_init_check_params.F:41:72: - - 41 | call rt_tddft_init_check_fields (params) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_init_common.F:79:22: 66 | $ mt_dbl, 1, local_d_conv)) then @@ -65200,6 +65228,11 @@ 79 | $ mt_log, 1, dft_converged)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_init_check_params.F:41:72: + + 41 | call rt_tddft_init_check_fields (params) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/init' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o @@ -65397,6 +65430,12 @@ Compiling calc_x2c_hfc_scalar.F... Compiling write_x2c_pc_dip.F... Compiling read_x2c_pc_dip.F... +calc_x2c_1e_scalar_ga.F:688:13: + + 688 | info = ga_cholesky('L', g_m, -1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +Compiling x2c_utils.F... calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -65437,17 +65476,11 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_1e_scalar_ga.F:688:13: - - 688 | info = ga_cholesky('L', g_m, -1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) calc_x2c_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) | 1 Warning: Missing actual argument for argument '_formal_13' at (1) -Compiling x2c_utils.F... Compiling x2c_scf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/x2c' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -65468,17 +65501,15 @@ Compiling rimp2_v_e2.F... Compiling mk_1d_shdist.F... Compiling ga_by_shells.F... -Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... +Compiling xf3ci_step12.F... Compiling xform_3cints.F... Compiling occ_ranges.F... Compiling rimp2_xf.F... -Compiling open_3ci.F... Compiling close_3ci.F... +Compiling open_3ci.F... Compiling put_3cints.F... Compiling get_3cints.F... -Compiling rimp2.F... -Compiling dgecop.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -65487,12 +65518,17 @@ 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling rimp2.F... +Compiling dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... Compiling pr_corr_map.F... Compiling prog_report.F... +Compiling xf3ci_mem12.F... +Compiling iamax.f... +Compiling rimp2_e_mem.F... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -65501,9 +65537,6 @@ 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-7.2.3/build-mpich/src/rimp2' rimp2.F:130:54: @@ -65538,10 +65571,10 @@ Making libraries in stepper make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/stepper' Compiling stpr_cheker.F... -Compiling stpr_clnstp.F... Compiling stpr_chkhess.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_formup.F... @@ -65560,16 +65593,6 @@ Compiling stpr_pmat.f... Compiling stpr_prntpd.f... Compiling stpr_projec.f... -Compiling stpr_putbck.f... -Compiling stpr_readsq.F... -Compiling stpr_save.F... -Compiling stpr_stepcor.F... -Compiling stpr_setmass.f... -Compiling stpr_stepper.f... -Compiling stpr_sumstc.F... -Compiling stpr_tprntd.f... -Compiling stpr_uprcase.f... -Compiling stpr_wlkchk.F... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -65586,6 +65609,16 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling stpr_putbck.f... +Compiling stpr_readsq.F... +Compiling stpr_save.F... +Compiling stpr_setmass.f... +Compiling stpr_stepcor.F... +Compiling stpr_stepper.f... +Compiling stpr_sumstc.F... +Compiling stpr_tprntd.f... +Compiling stpr_uprcase.f... +Compiling stpr_wlkchk.F... Compiling stpr_wrtsq.F... Compiling stpr_walk.F... Compiling stpr_datestp.f... @@ -65631,8 +65664,8 @@ Compiling opt_drv.F... Compiling oniom.F... Compiling lbfgs.F... -Compiling lbfgs-b_driver.F... Compiling lbfgs-b.F... +Compiling lbfgs-b_driver.F... Compiling lbfgs_driver.F... Compiling lbfgs_utils.F... Compiling socket_driver.F... @@ -65829,8 +65862,8 @@ Making all in deloc make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/deloc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/deloc' -Compiling deloc.F... Compiling deloc_driver.F... +Compiling deloc.F... Compiling deloc_utils.F... deloc_driver.F:140:57: @@ -65862,7 +65895,6 @@ 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -65910,6 +65942,7 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/liboptim.a mepgs_drv.o mepgs_input.o @@ -65965,8 +65998,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/neb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/neb' Compiling neb_input.F... -Compiling neb_utils.F... Compiling neb_drv.F... +Compiling neb_utils.F... Compiling bead_list.F... neb_drv.F:96:50: @@ -65992,6 +66025,14 @@ 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +neb_utils.F:863:54: + + 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) + | 2 +...... + 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). bead_list.F:1449:59: 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) @@ -66008,14 +66049,6 @@ 472 | if(.not.rtdb_put(bead_rtdb,"neb:ibead",mt_int,1,i)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -neb_utils.F:863:54: - - 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) - | 2 -...... - 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/neb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/neb' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/liboptim.lock @@ -66075,8 +66108,8 @@ Making libraries in cphf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/cphf' Compiling cphf.F... -Compiling cphf_poliz.F... Compiling cphf_solve.F... +Compiling cphf_poliz.F... Compiling cphf_solve2.F... Compiling cphf_solve3.F... Compiling cphf_solve4.F... @@ -66104,36 +66137,36 @@ 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve4.F:153:11: +cphf_solve2.F:166:11: - 151 | $ precond_tol)) precond_tol=1d-4 + 159 | $ lshift)) lshift=0.0 | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 +...... + 166 | $ maxiter)) maxiter = 50 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:206:61: +cphf_solve2.F:238:61: - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve2.F:166:11: +cphf_solve4.F:153:11: - 159 | $ lshift)) lshift=0.0 + 151 | $ precond_tol)) precond_tol=1d-4 | 2 -...... - 166 | $ maxiter)) maxiter = 50 + 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, + 153 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve2.F:238:61: +cphf_solve4.F:206:61: - 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve3.F:227:11: @@ -66175,10 +66208,6 @@ Compiling ccden_interm4.F... Compiling aoccsd2.F... Compiling ccsd_itm.F... -Compiling ccsd_itm_omp.F... -Compiling ccsd_t2pm.F... -Compiling ccsd_pampt2.F... -Compiling ccsd_pampt3.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -66195,9 +66224,6 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_idx1.F... -Compiling ccsd_idx2.F... -Compiling ccsd_idx34.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -66206,6 +66232,13 @@ 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_itm_omp.F... +Compiling ccsd_pampt3.F... +Compiling ccsd_pampt2.F... +Compiling ccsd_t2pm.F... +Compiling ccsd_idx1.F... +Compiling ccsd_idx2.F... +Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... ccsd_t2pm.F:436:38: @@ -66374,7 +66407,6 @@ | 1 Warning: More actual than formal arguments in procedure call at (1) Compiling ccsd_get_param.F... -Compiling ccsd_iterdrv2.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -66383,10 +66415,10 @@ 21 | $ MT_INT, 1, maxit)) maxit = 20 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_iterdrv2.F... Compiling ccsd_mktask.F... Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -66403,20 +66435,17 @@ 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: - - 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') - | 2 -...... - 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling cputime.F... Compiling rddcom.F... Compiling ccsd_input.F... Compiling ccsd_graddrv.F... +Compiling ccsd_zvecs.F... +Compiling ccsd_pzamp.F... +Compiling ccsd_zsig1.F... +Compiling ccsd_zsig2.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -66481,10 +66510,14 @@ 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_zvecs.F... -Compiling ccsd_pzamp.F... -Compiling ccsd_zsig1.F... -Compiling ccsd_zsig2.F... +qstat.F:182:34: + + 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') + | 2 +...... + 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_z2pm.F... Compiling ccsd_tzinta.F... Compiling ccsd_tzintb.F... @@ -66503,13 +66536,13 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd' Making libraries in vib make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' -Compiling vib_bend.F... Compiling vib_bcalc.F... +Compiling vib_bend.F... Compiling vib_bstr.F... -Compiling vib_chkhess.F... Compiling vib_cebdab.F... -Compiling vib_clean.F... +Compiling vib_chkhess.F... Compiling vib_cross.F... +Compiling vib_clean.F... Compiling vib_dsquar.F... Compiling vib_dtrngl.F... Compiling vib_eckart.F... @@ -66528,6 +66561,7 @@ Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... Compiling vib_intense.F... +Compiling vib_istep.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -66536,20 +66570,10 @@ 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_istep.F... Compiling vib_thermo.F... Compiling vib_phonon.F... Compiling vib_zone_input.F... Compiling vib_input.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' -vib_wrtfreq.F:199:50: - - 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) - | 2 -...... - 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_thermo.F:105:72: 105 | S_elec = R_gas*log(dble(multiplicity)) @@ -66570,13 +66594,13 @@ 46 | double precision Temp | ^ note: 'temp' was declared here -vib_input.F:70:51: +vib_wrtfreq.F:199:50: - 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) - | 2 + 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) + | 2 ...... - 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) - | 1 + 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_istep.F:252:33: @@ -66586,6 +66610,15 @@ 252 | & mt_log,1,overwrite_files)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' +vib_input.F:70:51: + + 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) + | 2 +...... + 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -66636,12 +66669,13 @@ Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... Compiling mcscf_ohv.F... -Compiling mcscf_ohv2e.F... Compiling mcscf_ohv1e.F... +Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... Compiling mcscf_prcnd.F... +Compiling mcscf_debug.F... mcscf_ci.F:158:59: 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) @@ -66650,8 +66684,6 @@ 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mcscf_debug.F... -Compiling mcscf_input.F... mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -66684,6 +66716,7 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling mcscf_input.F... mcscf_input.F:75:59: 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) @@ -66795,8 +66828,8 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling detci_dens.F... Compiling detci_diag.F... -Compiling detci_sigma.F... Compiling detci_spin.F... +Compiling detci_sigma.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libmcscf.lock @@ -66817,21 +66850,20 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' Compiling prepar.F... -Compiling pre_align.F... -Compiling pre_ang.F... Compiling pre_admin.F... +Compiling pre_align.F... Compiling pre_atmscn.F... +Compiling pre_ang.F... +Compiling pre_atnam.F... Compiling pre_atnum.F... Compiling pre_atom_index.F... Compiling pre_atrad.F... -Compiling pre_atnam.F... Compiling pre_atype.F... Compiling pre_base.F... Compiling pre_bnd.F... Compiling pre_bonds.F... Compiling pre_boxsiz.F... Compiling pre_center.F... -Compiling pre_charge.F... pre_admin.F:178:72: 178 | return @@ -66842,10 +66874,12 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here +Compiling pre_charge.F... Compiling pre_check.F... Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... +Compiling pre_dihimp.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -66854,7 +66888,6 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pre_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... Compiling pre_disres.F... @@ -66864,6 +66897,7 @@ Compiling pre_ffield.F... Compiling pre_fix.F... Compiling pre_frgsiz.F... +Compiling pre_frgrd.F... pre_collaps.F:45:26: 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) @@ -66880,49 +66914,33 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here -Compiling pre_frgrd.F... Compiling pre_gensgm.F... Compiling pre_his.F... Compiling pre_hnames.F... Compiling pre_hybrid.F... Compiling pre_imp.F... Compiling pre_input.F... -Compiling pre_master.F... Compiling pre_links.F... +Compiling pre_master.F... Compiling pre_merge.F... +Compiling pre_misfit.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) -Compiling pre_misfit.F... Compiling pre_mkfrg.F... -pre_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:14:24: - - 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:14:30: - - 14 | character*1 altloc,chain - | ^ -note: 'chain[1]{lb: 1 sz: 1}' was declared here Compiling pre_mklist.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) +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_input.F:1240:72: 1240 | if(.not.inp_i(jcolgrp)) call md_abort('pre_input collapse_group') @@ -66936,6 +66954,11 @@ 1874 | if(.not.rtdb_put(irtdb,'prep:ifract',mt_int,nfract,ifract)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pre_merge.F:14:24: + + 14 | character*1 altloc,chain + | ^ +note: 'altloc[1]{lb: 1 sz: 1}' was declared here pre_input.F:1885:57: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) @@ -66968,6 +66991,16 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +pre_merge.F: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:14:30: + + 14 | character*1 altloc,chain + | ^ +note: 'chain[1]{lb: 1 sz: 1}' was declared here Compiling pre_mknoe.F... Compiling pre_mkrst.F... Compiling pre_mkseq.F... @@ -67012,6 +67045,11 @@ Compiling pre_rtdbin.F... Compiling pre_rtdbsq.F... Compiling pre_select.F... +pre_select.F:45:40: + + 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) + | 1 +Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -67052,11 +67090,6 @@ 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) -pre_select.F:45:40: - - 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) - | 1 -Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... @@ -67099,17 +67132,16 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/esp' Compiling esp.F... Compiling esp_dalloc.F... -Compiling esp_elemom.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_getg.F... Compiling esp_getx.F... -Compiling esp_grid.F... Compiling esp_grdcnt.F... -Compiling esp_input.F... +Compiling esp_grid.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -67118,9 +67150,11 @@ 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling esp_input.F... Compiling esp_malloc.F... Compiling esp_matinv.F... Compiling esp_out.F... +Compiling esp_plt.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -67145,7 +67179,6 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling esp_plt.F... Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... @@ -67220,13 +67253,13 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling hess_anal.F... Compiling hess_init.F... -Compiling hess_check.F... Compiling hess_energyinit.F... +Compiling hess_check.F... Compiling nucdd_cont.F... Compiling nucdd_calc.F... -Compiling oned_calc.F... -Compiling get_wdens.F... Compiling onedd_cont.F... +Compiling get_wdens.F... +Compiling oned_calc.F... Compiling onedd_calc.F... hess_energyinit.F:63:60: @@ -67252,14 +67285,6 @@ 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hess_check.F:53:57: - - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 -...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -67276,6 +67301,14 @@ 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... Compiling twodd_coul_ex.F... @@ -67285,6 +67318,7 @@ Compiling hess_pxfy.F... Compiling hess_sxsy.F... Compiling sx_dra.F... +Compiling hess_wrt.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -67301,7 +67335,6 @@ 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hess_wrt.F... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -67336,10 +67369,10 @@ 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_exit_index.F... xc_nucder_gen.F:26:43: 26 | , g_dens, nactive, oactive, hess, 0, 2) @@ -67384,8 +67417,8 @@ Compiling tred1.f... Compiling tqlrat.f... Compiling loadw.F... -Compiling rdhcon.f... Compiling rdhint.F... +Compiling rdhcon.f... Compiling rdhwmt.f... Compiling rdconf.f... Compiling upkcon.F... @@ -67398,8 +67431,6 @@ Compiling selci_sread.f... Compiling selci_swrite.f... Compiling pkcon.F... -Compiling wthcon.f... -Compiling wtconf.f... tqlrat.f:145:72: 145 | h = g * p / r @@ -67420,6 +67451,8 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here +Compiling wthcon.f... +Compiling wtconf.f... Compiling vadd.f... Compiling idmin.f... Compiling isum.f... @@ -67428,7 +67461,6 @@ Compiling axb.f... Compiling axbt.f... Compiling gettim.f... -Compiling cputm.c... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -67457,7 +67489,6 @@ 64 | call selci_ulab8(buf(nipbuf+1),ibuf,2*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling minit.F... rd1.F:43:72: 43 | call selci_ulab16(buf(lbuf),info,4) @@ -67488,6 +67519,8 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) +Compiling cputm.c... +Compiling minit.F... Compiling mxmb.f... Compiling selci_check.f... Compiling davids.F... @@ -67515,7 +67548,6 @@ | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) Compiling load.F... -Compiling loada.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -67559,6 +67591,7 @@ 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... @@ -67584,8 +67617,8 @@ Compiling ointer.F... Compiling oeq.f... Compiling selci_select.F... -Compiling ptidy.F... Compiling selci.F... +Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... selci_select.F:45:24: @@ -67677,6 +67710,8 @@ Compiling stool.F... Compiling restk.F... Compiling restin.F... +Compiling orbanal.F... +Compiling selci_hpp.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -67709,8 +67744,6 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling orbanal.F... -Compiling selci_hpp.F... Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci' @@ -67727,11 +67760,11 @@ Compiling dplot.F... Compiling get_grid.F... Compiling create_contour.F... -Compiling dmat.F... Compiling errmem.F... +Compiling dmat.F... Compiling get_dens.F... -Compiling dplot_input.F... Compiling get_charges.F... +Compiling dplot_input.F... Compiling dplot_defgrid.F... Compiling dplot_dump.F... Compiling dplot_dos.F... @@ -67744,8 +67777,6 @@ 299 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling get_transden.F... -Compiling get_diffden.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -67772,6 +67803,18 @@ 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) + | ^ +Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] +dplot.F:44:61: + + 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off + | ^ +note: 'atom_off' was declared here +Compiling get_transden.F... +Compiling get_diffden.F... get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -67866,16 +67909,6 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dplot.F:448:72: - - 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) - | ^ -Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] -dplot.F:44:61: - - 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off - | ^ -note: 'atom_off' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/dplot' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdplot.lock @@ -67890,14 +67923,14 @@ Compiling mp2_grad.F... Compiling mp2_energy.F... Compiling mp2_grad_doit.F... -Compiling mp2_make_tot_dens.F... Compiling mp2_make_cphf_rhs.F... +Compiling mp2_make_tot_dens.F... Compiling mp2_make_tot_wdens.F... Compiling mp2_make_dip_mom.F... Compiling mp2_pstat.F... Compiling mp2_input.F... -Compiling mp2_make_nos.F... Compiling mp2_make_piy.F... +Compiling mp2_make_nos.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mp2_grad' mp2_input.F:126:56: @@ -67907,14 +67940,6 @@ 126 | if (.not. rtdb_put(rtdb, 'mp2:scs', mt_log, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -mp2_grad.F:44:54: - - 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_grad_doit.F:179:51: 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then @@ -67923,6 +67948,14 @@ 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +mp2_grad.F:44:54: + + 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -67951,8 +67984,8 @@ Compiling mp2_read_tiajb.F... Compiling mp2_pijab_uhf.F... Compiling mp2_wijab_uhf.F... -Compiling mp2_lai_fock_uhf.F... Compiling mp2_lai_uhf.F... +Compiling mp2_lai_fock_uhf.F... Compiling mp2_memory.F... Compiling mp2_make_tuhf.F... mp2_pijab_uhf.F:109:55: @@ -68009,8 +68042,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qhop' Compiling qhop_setup.F... Compiling qhop_asite.F... -Compiling qhop_prob.F... Compiling qhop_dsite.F... +Compiling qhop_prob.F... Compiling qhop_init.F... Compiling qhop_pindex.F... Compiling qhop_final.F... @@ -68055,17 +68088,25 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/property' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/property' Compiling hnd_efgmap.F... -Compiling hnd_efgmap_z4.F... Compiling hnd_elfmap.F... +Compiling hnd_efgmap_z4.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 hnd_mtpole.F... Compiling prop_input.F... +hnd_spind.F:214:59: + + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 +...... + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -68082,6 +68123,21 @@ 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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.)) @@ -68090,14 +68146,6 @@ 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_spind.F:214:59: - - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 -...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) prop_input.F:419:26: 419 | if (inp_f(iso)) then @@ -68106,21 +68154,6 @@ 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hnd_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_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -68148,6 +68181,7 @@ | ^ note: 'ndens' was declared here Compiling prop.F... +Compiling prp.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -68156,11 +68190,8 @@ 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling prp.F... Compiling hnd_mulken.F... Compiling wnbofile.F... -Compiling wefgfile.F... -Compiling whypfile.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -68201,12 +68232,16 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling wefgfile.F... +Compiling whypfile.F... Compiling wgshiftfile.F... Compiling wshldfile.F... Compiling hnd_prp_get_dens.F... Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... +Compiling giaofock.F... +Compiling hnd_giaox.F... whypfile.F:302:72: 302 | open (lfn, file=fname_hyp, status='unknown') @@ -68217,7 +68252,17 @@ 82 | integer lfn | ^ note: 'lfn' was declared here -Compiling giaofock.F... +wshldfile.F:296:72: + + 296 | open (lfn, file=fname_shield, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wshldfile.F:73:17: + + 73 | integer lfn + | ^ +note: 'lfn' was declared here +Compiling hnd_hyperfine_zora.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -68234,19 +68279,6 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... -Compiling hnd_gshift_zora.F... -wshldfile.F:296:72: - - 296 | open (lfn, file=fname_shield, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:17: - - 73 | integer lfn - | ^ -note: 'lfn' was declared here wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') @@ -68257,8 +68289,7 @@ 85 | integer lfn | ^ note: 'lfn' was declared here -Compiling hnd_giaox_zora.F... -Compiling int_giao_1ega.F... +Compiling hnd_gshift_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -68275,9 +68306,21 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... Compiling giao_aotomo.F... Compiling hnd_diag.F... Compiling hnd_spinspin.F... +giaofock.F:930:72: + + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -68299,6 +68342,17 @@ | ^ note: 'nblocks' was declared here Compiling hnd_sdfc.F... +hnd_spinspin.F:318:54: + + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 +...... + 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling hnd_psoten.F... +Compiling hnd_dsoten.F... +Compiling prop_atom.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -68309,21 +68363,7 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling hnd_psoten.F... -Compiling hnd_dsoten.F... -hnd_spinspin.F:318:54: - - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 -...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling prop_atom.F... Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -68348,16 +68388,29 @@ 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -giaofock.F:930:72: +Compiling aoresponse_driver_new.F... +giaofock.F:151:72: - 930 | g_dens=g_dens0 + 151 | cam_beta1 =factor_cam*cam_beta | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:42:33: - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here + 42 | double precision factor_cam,cam_alpha1,cam_beta1 + | ^ +note: 'factor_cam' was declared here +giaofock.F:127:72: + + 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + | ^ +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:23:23: + + 23 | integer npol,ntot + | ^ +note: 'ntot' was declared here +Compiling int_mpole_1ega.F... +Compiling aoresponse.F... Compiling aoresponse_beta.F... aoresponse_driver.F:215:21: @@ -68375,6 +68428,8 @@ 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling aor_write_roadata.F... +Compiling aoresponse_beta2.F... aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -68383,37 +68438,27 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... -giaofock.F:151:72: +Compiling fiao_f1_movecs.F... +giaofock.F:503:72: - 151 | cam_beta1 =factor_cam*cam_beta + 503 | cam_beta1 =factor_cam*cam_beta | ^ Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:33: +giaofock.F:388:44: - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^ + 388 | & cam_alpha1,cam_beta1,factor_cam + | ^ note: 'factor_cam' was declared here -giaofock.F:127:72: +giaofock.F:478:72: - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb | ^ Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:23:23: +giaofock.F:366:23: - 23 | integer npol,ntot + 366 | integer npol,ntot | ^ note: 'ntot' was declared here -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling fiao_f1_movecs.F... aoresponse_beta.F:568:58: 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -68422,6 +68467,14 @@ 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aoresponse.F:636:58: + + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 +...... + 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -68455,26 +68508,6 @@ 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -giaofock.F:503:72: - - 503 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:44: - - 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:366:23: - - 366 | integer npol,ntot - | ^ -note: 'ntot' was declared here fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -68498,7 +68531,6 @@ note: 'coeffim' was declared here 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 @@ -68507,6 +68539,17 @@ 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 + | 2 +...... + 217 | & mt_log, 1,.true.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling get_vecF1.F... +Compiling aor_get_fiaoints.F... hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -68537,59 +68580,8 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^ note: 'conv2mhz' was declared here -fiao_b1_movecs.F:217:26: - - 159 | & mt_int, 1,ndata)) call - | 2 -...... - 217 | & mt_log, 1,.true.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling get_vecF1.F... -Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... Compiling aoresponse_giao_rhs.F... -Compiling get_alfaorbeta_reim.F... -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... -Compiling localization_driver.F... -Compiling ibo_localization.F... -aoresponse_giao_rhs.F:294:64: - - 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)). -aor_get_giaoints.F:269:61: - - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling pm_localization.F... -Compiling hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... -Compiling aor_r1_beta_anl_tools.F... -localization_driver.F:496:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localization_driver.F:542:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -68638,16 +68630,49 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling task_raman.F... -Compiling raman_input.F... -raman_input.F:93:58: +Compiling get_alfaorbeta_reim.F... +Compiling CalcPerturbedTDPmat1.F... +aoresponse_giao_rhs.F:294:64: - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 + 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 ...... - 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). + 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aor_get_giaoints.F:269:61: + + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling CalcPerturbedTDPmat1_opt.F... +Compiling localization_driver.F... +Compiling ibo_localization.F... +Compiling pm_localization.F... +Compiling hnd_vec_write.F... +localization_driver.F:496:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +localization_driver.F:542:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... +Compiling raman_input.F... Compiling raman.F... get_alfaorbeta_reim.F:405:72: @@ -68670,36 +68695,14 @@ | ^ note: 'ind2' was declared here Compiling waimfile.F... -ibo_localization.F:633:9: - - 633 | if(noff+n1 > nbf) call errquit (pname// - | ^ -Warning: 'noff' may be used uninitialized [-Wmaybe-uninitialized] -ibo_localization.F:66:33: - - 66 | integer n1, n2, nsing, noff - | ^ -note: 'noff' declared here -ibo_localization.F:633:9: - - 633 | if(noff+n1 > nbf) call errquit (pname// - | ^ -Warning: 'n1' may be used uninitialized [-Wmaybe-uninitialized] -ibo_localization.F:66:16: - - 66 | integer n1, n2, nsing, noff - | ^ -note: 'n1' declared here -ibo_localization.F:643:72: - - 643 | do jmo = 1,n2 - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -ibo_localization.F:66:20: +raman_input.F:93:58: - 66 | integer n1, n2, nsing, noff - | ^ -note: 'n2' declared here + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 +...... + 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -68720,7 +68723,6 @@ 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -Compiling hnd_eldmap_grid.F... waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -68729,16 +68731,38 @@ 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... -Compiling prop_grid.F... -giao_b1_movecs_tools.F:78:60: +ibo_localization.F:633:9: - 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)). + 633 | if(noff+n1 > nbf) call errquit (pname// + | ^ +Warning: 'noff' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:33: + + 66 | integer n1, n2, nsing, noff + | ^ +note: 'noff' declared here +ibo_localization.F:633:9: + + 633 | if(noff+n1 > nbf) call errquit (pname// + | ^ +Warning: 'n1' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:16: + + 66 | integer n1, n2, nsing, noff + | ^ +note: 'n1' declared here +ibo_localization.F:643:72: + + 643 | do jmo = 1,n2 + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:20: + + 66 | integer n1, n2, nsing, noff + | ^ +note: 'n2' declared here hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -68747,15 +68771,16 @@ 111 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling prop_grid.F... Compiling prop_polfromsos.F... -prop_grid.F:38:55: +giao_b1_movecs_tools.F:78:60: - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 ...... - 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)). + 758 | $ calc_type_save)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -68788,6 +68813,14 @@ 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +prop_grid.F:38:55: + + 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then + | 2 +...... + 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -68917,22 +68950,14 @@ | 1 Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) Compiling cosmo_input.F... -Compiling cosmo_tidy.F... Compiling cosmo_initialize.F... +Compiling cosmo_tidy.F... Compiling cosmo_def_radii.F... Compiling cosmo_charges.F... Compiling grad_hnd_cos.F... Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... Compiling cosmo_thomson.F... -cosmo_input.F:181:51: - - 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 181 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -68941,6 +68966,14 @@ 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +cosmo_input.F:181:51: + + 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 181 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -68989,14 +69022,6 @@ 1227 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cosmo_charges.F:102:55: - - 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_coschg.F:1295:52: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -69005,6 +69030,14 @@ 1295 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cosmo_charges.F:102:55: + + 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -69480,8 +69513,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/D1dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/D1dB' Compiling D1dB.F... -Compiling Dnex.F... Compiling Dne.F... +Compiling Dnex.F... Compiling skew.F... Compiling D1dB-mpi.F... Compiling Dne_omp.F... @@ -69755,8 +69788,8 @@ Making all in D3dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/D3dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/D3dB' -Compiling D3dBs-new.F... Compiling D3dB-new.F... +Compiling D3dBs-new.F... Compiling generate_map_indexes.F... Compiling hilbert.c... Compiling hcurve.c... @@ -70517,8 +70550,8 @@ Making all in K1dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/K1dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/K1dB' -Compiling K1dB-mpi.F... Compiling K1dB.F... +Compiling K1dB-mpi.F... K1dB-mpi.F:73:27: 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -70607,8 +70640,8 @@ Making all in C3dB make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/C3dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/C3dB' -Compiling c_trans.F... Compiling C3dB-new.F... +Compiling c_trans.F... Compiling C3dB_pfft.F... Compiling C3dB-mpi.F... C3dB-new.F:841:61: @@ -71378,32 +71411,16 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/lattice' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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_balance.F... Compiling G_init.F... -Compiling strfac.F... Compiling c_G_init.F... +Compiling strfac.F... Compiling cstrfac.F... -c_balance.F:457:24: - - 390 | > A(indx), - | 2 -...... - 457 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_balance.F:475:24: - - 408 | > A(indx), - | 2 -...... - 475 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -71444,6 +71461,22 @@ 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_balance.F:457:24: + + 390 | > A(indx), + | 2 +...... + 457 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_balance.F:475:24: + + 408 | > A(indx), + | 2 +...... + 475 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). balance.F:483:24: 416 | > A(indx), @@ -71580,13 +71613,13 @@ Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... Compiling unfold.f... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling xyz.F... Compiling ion.F... Compiling katm_list.F... @@ -71778,8 +71811,8 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling shake_chain.F... Compiling shake_chain2.F... -Compiling shake_chain3.F... Compiling shake_bonddiff.F... +Compiling shake_chain3.F... Compiling shake_analysis.F... Compiling molecular.F... Compiling pspw_molecule.c... @@ -71845,15 +71878,6 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -teter_parse.c: In function 'teter_parse_': -teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 101 | int argc; - | ^~~~ -teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 90 | double r0,xx; - | ^~ -Compiling grids.c... -get_word.c: In function 'get_line': carter_parse.c: In function 'carter_parse_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; @@ -71879,18 +71903,13 @@ carter_parse.c:83:22: warning: unused variable 'rmax' [-Wunused-variable] 83 | double drl=0.0,rmax; | ^~~~ +teter_parse.c: In function 'teter_parse_': carter_parse.c:82:7: warning: unused variable 'pspl' [-Wunused-variable] 82 | **pspl; | ^~~~ carter_parse.c:81:7: warning: unused variable 'psil' [-Wunused-variable] 81 | **psil, | ^~~~ -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; - | ^ carter_parse.c:80:66: warning: unused variable 'sc_drhol' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~~ @@ -71909,25 +71928,24 @@ carter_parse.c:80:24: warning: unused variable 'tmp' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~ -qmmm_parse.c: In function 'qmmm_parse_': carter_parse.c:80:19: warning: unused variable 'rl' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~ -qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 93 | int argc; - | ^~~~ carter_parse.c:77:18: warning: unused variable 'l' [-Wunused-variable] 77 | int i,k,l,p,p1; | ^ carter_parse.c:76:15: warning: unused variable 'nl' [-Wunused-variable] 76 | int *nl; | ^~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ +teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 101 | int argc; + | ^~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ In file included from pspsolve.c:19: rpspsolve.c: In function 'rpspsolve_': rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] @@ -71942,10 +71960,25 @@ rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] 66 | int i, j, k, l, p, Nlinear, Nvalence; | ^ +qmmm_parse.c: In function 'qmmm_parse_': +qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 93 | int argc; + | ^~~~ +qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] + 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; + | ^~~~~~~ cpi_parse.c: In function 'cpi_parse_': cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 99 | int argc,value; | ^~~~ +get_word.c: In function 'get_line': +get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] + 33 | if (c=='\n') + | ^ +get_word.c:28:11: note: 'c' was declared here + 28 | int c,i; + | ^ +Compiling grids.c... 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); @@ -71964,7 +71997,6 @@ Compiling pauli.c... Compiling dirac.c... Compiling zora.c... -Compiling dft.c... atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; @@ -71977,18 +72009,11 @@ atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ +Compiling dft.c... pauli.c: In function 'R_Pauli_Fixed_E': pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, | ^~~~ -zora.c: In function 'R_ZORA': -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ -zora.c: In function 'R_ZORA_Fixed_E': -zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] - 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ dirac.c: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, @@ -72010,6 +72035,14 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ +zora.c: In function 'R_ZORA': +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ +zora.c: In function 'R_ZORA_Fixed_E': +zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] + 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ 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; @@ -72030,6 +72063,8 @@ | ^~ Compiling perdew_wang.c... Compiling perdew_zunger.c... +Compiling vosko.c... +Compiling pbe_exchange.c... perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 46 | double sevensixth; @@ -72047,9 +72082,6 @@ 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:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; @@ -72060,6 +72092,11 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ +Compiling pbe_correlation.c... +pbe_exchange.c: In function 'R_PBE96_Exchange': +pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 50 | double sevensixth; @@ -72067,25 +72104,21 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -pbe_exchange.c: In function 'R_PBE96_Exchange': -pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ Compiling revpbe_exchange.c... Compiling revpbe_correlation.c... -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ +Compiling becke_exchange.c... +Compiling lyp_correlation.c... revpbe_correlation.c: In function 'R_revPBE_Correlation': +revpbe_exchange.c: In function 'R_revPBE_Exchange': revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 52 | double sevensixth; | ^~~~~~~~~~ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -Compiling becke_exchange.c... -Compiling lyp_correlation.c... +revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; @@ -72134,19 +72167,23 @@ schrodin.c:46:16: note: 'de' was declared here 46 | double E, de, | ^~ +Compiling hamann.c... pspsolve.c: In function 'pspsolve_': pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; | ^~~~~~~~~~ -Compiling hamann.c... Compiling troullier.c... -Compiling xpansion.c... troullier.c: In function 'solve_Troullier': troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 191 | double al,amesh,rmax,Zion; | ^~~~~ +Compiling xpansion.c... Compiling gaussj.c... Compiling vanderbilt.c... +vanderbilt.c: In function 'solve_Vanderbilt': +vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 209 | double al,amesh,Zion; + | ^~~~~ gaussj.c: In function 'gaussj': gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] 62 | if (irow != icol) @@ -72160,12 +72197,7 @@ gaussj.c:27:14: note: 'irow' was declared here 27 | int icol,irow; | ^~~~ -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ Compiling xpansion2.c... -Compiling psp1d.c... 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; @@ -72182,7 +72214,7 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -Compiling generate_rho_semicore.c... +Compiling psp1d.c... hamann.c: In function 'solve_Hamann': hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); @@ -72190,18 +72222,35 @@ hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ +Compiling generate_rho_semicore.c... Compiling debug.c... Compiling rhamann.c... -Compiling rtroullier.c... -Compiling rpsp.c... rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ +Compiling rtroullier.c... +xpansion.c: In function 'get_c0_c10': +xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] + 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); + | ~~~~~~^~~~~~~ +xpansion.c:281:12: note: 'ddelta' was declared here + 281 | double ddelta; + | ^~~~~~ rtroullier.c: In function 'solve_RelTroullier': rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; | ^~~~~ +xpansion.c: In function 'get_c0_c12': +Compiling rpsp.c... +xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] + 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); + | ~~~~~~^~~~~~~ +xpansion.c:376:12: note: 'ddelta' was declared here + 376 | double ddelta; + | ^~~~~~ +Making all in paw_atom +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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; @@ -72219,22 +72268,6 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ -Making all in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/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); - | ~~~~~~^~~~~~~ -xpansion.c:281:12: note: 'ddelta' was declared here - 281 | double ddelta; - | ^~~~~~ -xpansion.c: In function 'get_c0_c12': -xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] - 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); - | ~~~~~~^~~~~~~ -xpansion.c:376:12: note: 'ddelta' was declared here - 376 | double ddelta; - | ^~~~~~ rhamann.c: In function 'solve_RelHamann': rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 423 | R_Correlation_DFT (f, Vc, &ec, &pc); @@ -72247,8 +72280,8 @@ Compiling paw_atom.c... Compiling paw_basis.c... Compiling paw_scattering.c... -Compiling paw_schrodin.c... Compiling paw_pauli.c... +Compiling paw_schrodin.c... Compiling paw_orbitals.c... Compiling paw_kinetic_energy.c... Compiling paw_potential.c... @@ -72280,6 +72313,7 @@ paw_atom_driver.c:96:26: warning: unused variable 'qchrg' [-Wunused-variable] 96 | double rchrg,fchrg,qchrg,pi; | ^~~~~ +paw_scattering.c: In function 'paw_solve_paw_scattering': paw_atom_driver.c:96:20: warning: unused variable 'fchrg' [-Wunused-variable] 96 | double rchrg,fchrg,qchrg,pi; | ^~~~~ @@ -72289,6 +72323,9 @@ paw_atom_driver.c:95:35: warning: unused variable 'e999' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~~ +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ paw_atom_driver.c:95:31: warning: unused variable 'e99' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~ @@ -72298,6 +72335,7 @@ paw_atom_driver.c:95:14: warning: unused variable 'r2well' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~~~~ +paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:94:29: warning: unused variable 'pspxc' [-Wunused-variable] 94 | int pspdat,pspcode,pspxc; | ^~~~~ @@ -72316,12 +72354,16 @@ paw_atom_driver.c:92:14: warning: unused variable 'r0' [-Wunused-variable] 92 | double r0,xx; | ^~ +paw_basis.c: In function 'paw_init_paw_basis': paw_atom_driver.c:91:24: warning: unused variable 'lmaxp' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~~ paw_atom_driver.c:91:19: warning: unused variable 'locp' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~ +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ paw_atom_driver.c:91:14: warning: unused variable 'lmax' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~ @@ -72358,10 +72400,6 @@ paw_atom_driver.c:86:19: warning: unused variable 'rl' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~ -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ paw_atom_driver.c:85:27: warning: unused variable 'psp' [-Wunused-variable] 85 | double *rgrid,*psi,*psp; | ^~~ @@ -72413,15 +72451,10 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -paw_basis.c: In function 'paw_init_paw_basis': +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 116 | double *rgrid; | ^~~~~ -paw_atom.c: In function 'paw_init_paw_atom': -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 356 | node, | ^~~~ @@ -72436,14 +72469,14 @@ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ -paw_basis.c: In function 'paw_scattering_test': -paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 1453 | int Ngrid; - | ^~~~~ paw_orbitals.c: In function 'paw_solve_scattering_orbitals': paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 453 | double *rgrid; | ^~~~~ +paw_basis.c: In function 'paw_scattering_test': +paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 1453 | int Ngrid; + | ^~~~~ paw_potential.c: In function 'paw_print_paw_potential_to_file': paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] 649 | fclose(fp); @@ -72461,8 +72494,6 @@ Compiling paw_error_function.c... Compiling paw_get_inverse.c... Compiling paw_my_constants.c... -Compiling paw_utilities.c... -Compiling paw_output.c... paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -72491,6 +72522,8 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling paw_utilities.c... +Compiling paw_output.c... Compiling paw_sdir.c... Compiling paw_my_memory.c... paw_output.c: In function 'paw_generate_basis_file': @@ -72541,8 +72574,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_filefind.F... -Compiling nwpw_list.F... Compiling nwpw_scratch.F... +Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... Compiling nwpw_interp.F... @@ -72550,11 +72583,8 @@ Compiling cpmd_properties.F... Compiling nwpw_rdf.F... Compiling pair_dist.F... -Compiling pair_dist2.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling pair_distab.F... -Compiling auto_corr.F... -Compiling generate_unfolded_xyz.F... +Compiling pair_dist2.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -72563,6 +72593,9 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling pair_distab.F... +Compiling auto_corr.F... +Compiling generate_unfolded_xyz.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -72612,6 +72645,7 @@ Compiling nwpw_expression.F... Compiling nwpw_emachine.c... Compiling BA_memory.F... +Compiling btdb.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; @@ -72631,6 +72665,18 @@ nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ +nwpw_emachine.c: In function 'nwpw_fmachine': +nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] + 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine_parse_': +nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] + 971 | int i; + | ^ +Compiling 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) @@ -72655,85 +72701,12 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -nwpw_emachine.c: In function 'nwpw_fmachine': -nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] - 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] - 971 | int i; - | ^ -Compiling btdb.F... -Compiling beom.F... -Compiling task_paulsmatrix.F... -Compiling nwpw_cosmo.F... -Compiling nwpw_born.F... +Compiling nwpw_gaunt.F... Compiling nwpw_cdft.F... Compiling nwpw_fftpack3d.F... -nwpw_fftpack3d.F:246:21: - - 50 | call dcffti(nz,tmp(tz)) - | 2 -...... - 246 | call dcffti(nz,tmp(tz)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:250:23: - - 54 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 2 -...... - 250 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:250:37: - - 54 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 2 -...... - 250 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:251:24: - - 55 | call dcfftb(nz,tmp,tmp(tz)) - | 2 -...... - 251 | call dcfftb(nz,tmp,tmp(tz)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:251:28: - - 55 | call dcfftb(nz,tmp,tmp(tz)) - | 2 -...... - 251 | call dcfftb(nz,tmp,tmp(tz)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:344:24: - - 175 | call dcfftf(ny,tmp,tmp(ty)) - | 2 -...... - 344 | call dcfftf(nx,tmp,tmp(tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:344:28: - - 175 | call dcfftf(ny,tmp,tmp(ty)) - | 2 -...... - 344 | call dcfftf(nx,tmp,tmp(tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_cdft.F:65:32: - - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 -...... - 65 | > nion,dbl_mb(qcdft(1)))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling nwpw_compcharge.F... +Compiling nwpw_gintegrals3.F... +Compiling nwpw_xc.F... nwpw_born.F:156:60: 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) @@ -72806,17 +72779,76 @@ 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... +nwpw_fftpack3d.F:246:21: + + 50 | call dcffti(nz,tmp(tz)) + | 2 +...... + 246 | call dcffti(nz,tmp(tz)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:250:23: + + 54 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 2 +...... + 250 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:250:37: + + 54 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 2 +...... + 250 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:251:24: + + 55 | call dcfftb(nz,tmp,tmp(tz)) + | 2 +...... + 251 | call dcfftb(nz,tmp,tmp(tz)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:251:28: + + 55 | call dcfftb(nz,tmp,tmp(tz)) + | 2 +...... + 251 | call dcfftb(nz,tmp,tmp(tz)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:344:24: + + 175 | call dcfftf(ny,tmp,tmp(ty)) + | 2 +...... + 344 | call dcfftf(nx,tmp,tmp(tx)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:344:28: + + 175 | call dcfftf(ny,tmp,tmp(ty)) + | 2 +...... + 344 | call dcfftf(nx,tmp,tmp(tx)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling nwpw_vosko.F... Compiling nwpw_gga.F... Compiling nwpw_SpecialKummer.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)). Compiling nwpw_GaussBessel.F... Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -72838,6 +72870,7 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -74473,13 +74506,13 @@ Compiling nwpwxc_eval.F... Compiling nwpwxc_x_att.F... Compiling nwpwxc_x_b88.F... -Compiling nwpwxc_x_bnl.F... Compiling nwpwxc_x_camb88.F... +Compiling nwpwxc_x_bnl.F... Compiling nwpwxc_x_camlsd.F... Compiling nwpwxc_x_campbe.F... Compiling nwpwxc_x_cams12.F... -Compiling nwpwxc_x_dirac.F... Compiling nwpwxc_x_gill.F... +Compiling nwpwxc_x_dirac.F... Compiling nwpwxc_x_hse08.F... Compiling nwpwxc_x_ft97.F... Compiling nwpwxc_x_m05.F... @@ -74511,9 +74544,6 @@ 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... -Compiling nwpwxc_c_vwn2.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -74524,6 +74554,9 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here +Compiling nwpwxc_c_vwn1.F... +Compiling nwpwxc_c_vwn1_rpa.F... +Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... Compiling nwpwxc_c_vwn5.F... @@ -74533,6 +74566,7 @@ 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; @@ -74540,14 +74574,12 @@ 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... Compiling nwpwxc_xc_kt1.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1 Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' -Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -74628,6 +74660,8 @@ 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_spbe.F... +Compiling nwpwxc_x_ssbD_1.F... nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -74640,13 +74674,12 @@ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ -Compiling nwpwxc_x_ssbD_1.F... +Compiling nwpwxc_c_perdew81.F... nwpwxc_vdw3b.F:1337:6: 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... @@ -74841,8 +74874,8 @@ Compiling dipole_efield.F... Compiling orthocheck.f... Compiling psi.F... -Compiling geodesic.F... Compiling psi_spin2.F... +Compiling geodesic.F... Compiling geodesic2.F... Compiling Grassman.F... Compiling psi_dmatrix.F... @@ -75144,7 +75177,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_new.F... Compiling v_psi_new.F... -Compiling psi_history.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -75153,10 +75185,8 @@ 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling psi_history.F... Compiling psi_write_filename.F... -Compiling psi_read_filename.F... -Compiling polarizability.F... -Compiling berry_phase_pol.F... psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -75188,6 +75218,9 @@ 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling psi_read_filename.F... +Compiling polarizability.F... +Compiling berry_phase_pol.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -75243,6 +75276,7 @@ 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_symmetrizer.F... psi_read_filename.F:265:56: 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) @@ -75251,7 +75285,6 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_symmetrizer.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -75553,9 +75586,9 @@ Making all in electron make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/electron' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/electron' +Compiling psi_H.F... Compiling psi_Hv4.F... Compiling electron.F... -Compiling psi_H.F... psi_H.F:113:42: 107 | > dbl_mb(Hpsi_r(1))) @@ -75793,6 +75826,7 @@ Compiling v_bwexc_all.F... Compiling v_exc.F... Compiling v_dirac.F... +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_mexc.F... Compiling v_bwexc.F... Compiling v_bwexc_euv.F... @@ -75800,7 +75834,6 @@ Compiling pbe96.f... Compiling pbesol.f... Compiling revpbe.f... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling blyp.f... nwpw_meta_gga.F:163:39: @@ -75818,7 +75851,6 @@ 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) @@ -75939,6 +75971,7 @@ 41 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +Compiling b3lyp.F... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -75992,10 +76025,10 @@ Compiling pbe96c.f... Compiling m06.f... Compiling m06-l.f... -Compiling vdw_DF_kernel.F... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' Compiling vdw-DF.F... +Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) @@ -76264,9 +76297,9 @@ Compiling psp_olddebug.F... Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... +Compiling psp_stress.F... Compiling semicore.F... Compiling semicore_force.F... -Compiling psp_stress.F... Compiling psp_U.F... Compiling psp_ld.F... psp_stress.F:558:22: @@ -76353,6 +76386,26 @@ 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here psp_olddebug.F:227:72: 227 | > dbl_mb(sum(1)+3*(n-1))) @@ -76383,26 +76436,6 @@ 35 | integer G(3),npack1,nion,nu | ^ note: 'g[2]' was declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -77075,8 +77108,64 @@ Compiling pspw_lmbfgs.F... Compiling pspw_lmbfgs2.F... Compiling pspw_lmbfgs3.F... -Compiling pspw_rmmdiis.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_lmbfgs3.F:80:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs3.F:93:25: + + 86 | > dbl_mb(ss(1)), + | 2 +...... + 93 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:144:41: + + 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) + | 2 +...... + 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_rmmdiis.F:149:25: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:149:33: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -77157,62 +77246,6 @@ 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_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) - | 2 -...... - 78 | call ycopy(max_list,d,1,c,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_diis.F:79:35: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 79 | call ycopy(max_list*max_list,B,1,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_lmbfgs3.F:80:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs3.F:93:25: - - 86 | > dbl_mb(ss(1)), - | 2 -...... - 93 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -77314,8 +77347,8 @@ Compiling psp_formatter_input.F... Compiling psp_formatter.F... Compiling psp_stress_formatter.F... -Compiling hghppv1.F... Compiling pawppv1.F... +Compiling hghppv1.F... Compiling HGH_local.F... Compiling HGH_nonlocal.F... Compiling Tesseral.F... @@ -77331,6 +77364,54 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghppv1.F:121:27: + + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghppv1.F:359:23: + + 357 | call iwrite(2,psp_type,1) + | 2 + 358 | call iwrite(2,version,1) + 359 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:362:23: + + 360 | call dwrite(2,unita,9) + | 2 + 361 | call cwrite(2,atom,2) + 362 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:363:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 363 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:380:41: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 380 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:382:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 382 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3-stress.F:100:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -77354,29 +77435,61 @@ 322 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pawppv1.F:117:48: +kbppv3.F:110:48: - 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) + 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... - 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) + 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress_formatter.F:79:33: +kbppv3.F:371:23: - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 369 | call iwrite(2,psp_type,1) + | 2 + 370 | call iwrite(2,version,1) + 371 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:374:23: + + 372 | call dwrite(2,unita,9) + | 2 + 373 | call cwrite(2,atom,2) + 374 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:375:23: + + 372 | call dwrite(2,unita,9) + | 2 ...... - 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: + 375 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:392:41: - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 372 | call dwrite(2,unita,9) + | 2 ...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 + 392 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:393:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 393 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:117:48: + + 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:426:23: @@ -77474,54 +77587,22 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:110:48: - - 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:371:23: - - 369 | call iwrite(2,psp_type,1) - | 2 - 370 | call iwrite(2,version,1) - 371 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:374:23: - - 372 | call dwrite(2,unita,9) - | 2 - 373 | call cwrite(2,atom,2) - 374 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:375:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 375 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:392:41: +psp_stress_formatter.F:79:33: - 372 | call dwrite(2,unita,9) - | 2 + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 392 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:393:23: + 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: - 372 | call dwrite(2,unita,9) - | 2 + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 393 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp_formatter.F:78:33: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -77538,54 +77619,6 @@ 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:121:27: - - 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) Compiling integrate_kbppv3.f... Compiling integrate_kbppv3_new.f... Compiling integrate_kbppv3_ray.f... @@ -77596,6 +77629,7 @@ Compiling kbpp_orb.F... Compiling integrate_kbpp_orb.F... Compiling integrate_pawppv1.F... +Compiling integrate_paw_ray.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77627,9 +77661,9 @@ 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_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) @@ -77693,93 +77727,12 @@ 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.F... Compiling kbppv3e_stress.F... Compiling integrate_kbppv3e.f... -kbppv3e.F:124:48: - - 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 124 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e.F:125:49: - - 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 125 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e.F:405:23: - - 403 | call iwrite(2,psp_type,1) - | 2 - 404 | call iwrite(2,version,1) - 405 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e.F:408:23: - - 406 | call dwrite(2,unita,9) - | 2 - 407 | call cwrite(2,atom,2) - 408 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:409:23: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 409 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:425:41: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 425 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:426:23: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 426 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e_stress.F:112:48: - - 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:113:49: - - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:342:23: - - 341 | call iwrite(2,version,1) - | 2 - 342 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3e_new.f... kbppv3d.F:297:72: 297 | > ierr) @@ -77840,6 +77793,86 @@ 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^ note: 'sc_r_indx' declared here +kbppv3e_stress.F:112:48: + + 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e_stress.F:113:49: + + 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e_stress.F:342:23: + + 341 | call iwrite(2,version,1) + | 2 + 342 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e.F:124:48: + + 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 124 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e.F:125:49: + + 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 125 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e_new.f... +kbppv3e.F:405:23: + + 403 | call iwrite(2,psp_type,1) + | 2 + 404 | call iwrite(2,version,1) + 405 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e.F:408:23: + + 406 | call dwrite(2,unita,9) + | 2 + 407 | call cwrite(2,atom,2) + 408 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e.F:409:23: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 409 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e.F:425:41: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 425 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e.F:426:23: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 426 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... @@ -77867,36 +77900,113 @@ Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... Compiling v_wvfnc_new.F... -v_wvfnc_init.F:46:59: +wvfnc_convert_restricted.F:60:19: - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 + 59 | call iread(5,version,1) + | 2 + 60 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:63:19: + + 59 | call iread(5,version,1) + | 2 ...... - 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: + 63 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:67:19: - 89 | call iwrite(6,version,1) + 66 | call iread(5,version,1) + | 2 + 67 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:78:20: + + 77 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,ngrid,3) + 78 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: +wvfnc_convert_restricted.F:81:20: - 89 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 ...... - 93 | call iwrite(6,ne,2) + 81 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: +wvfnc_convert_restricted.F:102:23: - 91 | call dwrite(6,unita,9) - | 2 + 61 | call dread(5,unita,9) + | 2 ...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:70:19: + + 66 | call iread(5,version,1) + | 2 +...... + 70 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:105:24: + + 79 | call dwrite(6,unita,9) + | 2 +...... + 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_convert_restricted.F:115:19: + + 59 | call iread(5,version,1) + | 2 +...... + 115 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:118:19: + + 59 | call iread(5,version,1) + | 2 +...... + 118 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:82:20: + + 81 | call iwrite(6,version,1) + | 2 + 82 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:85:20: + + 81 | call iwrite(6,version,1) + | 2 +...... + 85 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:122:24: + + 68 | call dread(5,unita,9) + | 2 +...... + 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:123:24: + + 83 | call dwrite(6,unita2,9) + | 2 +...... + 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_init.F:56:57: @@ -77921,6 +78031,21 @@ 118 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F: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_init.F:141:22: 116 | call dwrite(6,unita,9) @@ -77929,37 +78054,61 @@ 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_input.F:154:35: - - 144 | > mt_int,1,nup)) - | 2 -...... - 154 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_new.F:60:20: +wvfnc_ionize.F:102:20: - 59 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 - 60 | call iwrite(6,ngrid,3) + 102 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: +wvfnc_ionize.F:105:20: - 59 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 ...... - 63 | 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) -v_wvfnc_new.F:73:22: +wvfnc_ionize.F:128:23: - 61 | call dwrite(6,unita,9) - | 2 + 85 | call dread(5,unita,9) + | 2 ...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_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_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_new.F:169:20: 168 | call iwrite(6,version,1) @@ -78007,6 +78156,37 @@ 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)). +v_wvfnc_init_input.F:154:35: + + 144 | > mt_int,1,nup)) + | 2 +...... + 154 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_expander.F:63:19: 62 | call iread(5,version,1) @@ -78053,153 +78233,6 @@ 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_init_input.F:244:43: - - 234 | > mt_int,1,nup)) - | 2 -...... - 244 | > mt_int,(4*nup+1),up_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:249:45: - - 234 | > mt_int,1,nup)) - | 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_reformat.F:67:19: - - 66 | call iread(5,version,1) - | 2 - 67 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:70:19: - - 66 | call iread(5,version,1) - | 2 -...... - 70 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:82:20: - - 81 | call iwrite(6,version,1) - | 2 - 82 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:85:20: - - 81 | call iwrite(6,version,1) - | 2 -...... - 85 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:122:24: - - 68 | call dread(5,unita,9) - | 2 -...... - 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:123:24: - - 83 | call dwrite(6,unita2,9) - | 2 -...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_init_input.F:254:35: - - 234 | > mt_int,1,nup)) - | 2 -...... - 254 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_convert_restricted.F:60:19: - - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:63:19: - - 59 | call iread(5,version,1) - | 2 -...... - 63 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:78:20: - - 77 | call iwrite(6,version,1) - | 2 - 78 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:81:20: - - 77 | call iwrite(6,version,1) - | 2 -...... - 81 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:102:23: - - 61 | call dread(5,unita,9) - | 2 -...... - 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:105:24: - - 79 | call dwrite(6,unita,9) - | 2 -...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:115:19: - - 59 | call iread(5,version,1) - | 2 -...... - 115 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:118:19: - - 59 | call iread(5,version,1) - | 2 -...... - 118 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_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_adjust.F:163:19: 162 | call iread(5,version,1) @@ -78207,21 +78240,6 @@ 163 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_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_adjust.F:166:19: 162 | call iread(5,version,1) @@ -78230,14 +78248,6 @@ 166 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_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_adjust.F:172:20: 171 | call iwrite(6,version,1) @@ -78245,14 +78255,6 @@ 172 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:134:26: - - 103 | call dwrite(6,unita,9) - | 2 -...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:175:20: 171 | call iwrite(6,version,1) @@ -78341,6 +78343,37 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:46:59: + + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +v_wvfnc_init.F:90:20: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:93:20: + + 89 | call iwrite(6,version,1) + | 2 +...... + 93 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:103:22: + + 91 | call dwrite(6,unita,9) + | 2 +...... + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pspw_wannier_input.F... Compiling pspw_wannier.F... Compiling silvestrelli_overlap.F... @@ -78358,24 +78391,24 @@ Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... Compiling pspw_translate.F... -silvestrelli_overlap_old.F:53:72: +silvestrelli_overlap.F:60:72: - 53 | psic = rgrid(1) + 60 | psis = rgrid(1) + n2ft3d | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: +silvestrelli_overlap.F:41:22: - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -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:41:22: +silvestrelli_overlap_old.F:38:22: - 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 pspw_wannier2.F:236:28: @@ -78396,7 +78429,6 @@ 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... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -78443,15 +78475,6 @@ 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling makenodefunctions.F... -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -78462,6 +78485,16 @@ 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... +Compiling makenodefunctions.F... makenodefunctions.F:113:72: 113 | call psi_derivative_f(itype,gx,gy,gz,psir) @@ -78612,23 +78645,15 @@ Compiling inner_loop_md.F... Compiling mm_loop.F... Compiling psi_lmbda.f... -Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... -Compiling psi_lmbda2.f... +Compiling psi_lmbda_sic.f... Compiling psi_lmbda3.f... +Compiling psi_lmbda2.f... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] -cpsd_input.F:136:54: - - 116 | > geometry_optimize) - | 2 -...... - 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -78645,14 +78670,17 @@ 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpmd_input.F:172:54: +Compiling psi_lmbda_omp.F... +cpsd_input.F:136:54: - 155 | > geometry_optimize) + 116 | > geometry_optimize) | 2 ...... - 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) + 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling fei_output.F... +Compiling dipole_motion.F... inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78669,9 +78697,14 @@ 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)). -Compiling psi_lmbda_omp.F... -Compiling fei_output.F... -Compiling dipole_motion.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 pspw_et.F... cpmdv5.F:354:50: @@ -78690,6 +78723,31 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling runsocket.F... +Compiling inner_loop.F... +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)). +cpsdv5.F:995:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 995 | > dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsdv5.F:996:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 996 | > dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -78706,15 +78764,6 @@ 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) - | 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:477:27: 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78731,22 +78780,6 @@ 538 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsdv5.F:995:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 995 | > dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsdv5.F:996:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 996 | > dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cpsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -78768,8 +78801,8 @@ Compiling cgmontecarlov1.F... Compiling cgoptimize1.F... Compiling cgmdv5.F... -Compiling cgsd_noit_energy.F... Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... pspw_energy.F:65:51: 49 | > runme)) @@ -78786,8 +78819,6 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling cgsd_energy.F... -Compiling cgsd_excited.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -78796,6 +78827,8 @@ 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling cgsd_energy.F... +Compiling cgsd_excited.F... Compiling cgsd_oep_eigenvalues.F... cgsdv5.F:709:25: @@ -78829,33 +78862,26 @@ 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:716:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 716 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: +Compiling cgminimize.F... +mmmdv1.F:719:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +mmmdv1.F:729:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 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) -cgoptimize1.F:732:25: +mmmdv1.F:732:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 732 | > 6,lstress) @@ -78893,71 +78919,40 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:769:27: - - 197 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1056:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1056 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1059 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1069 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1072:25: +cgoptimize1.F:716:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1072 | > 6,lstress) + 716 | > 3,dipole) | 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: +cgoptimize1.F:719:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,dipole) + 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: +cgoptimize1.F:729:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: +cgoptimize1.F:732:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgminimize2.F... +Compiling cgminimizeABC.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -78982,17 +78977,56 @@ 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... +cgmontecarlov1.F:769:27: + + 197 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1056:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1056 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1059:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1059 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1069:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1069 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1072:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1072 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling bfgsminimize.F... -Compiling bfgsminimize3.F... Compiling bfgsminimize2.F... +Compiling bfgsminimize3.F... Compiling bfgsminimizeABC.F... Compiling bybminimize0.F... Compiling bybminimize.F... Compiling bybminimize2.F... Compiling sdminimize.F... Compiling nominimize.F... +Compiling md_energy.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -79003,8 +79037,6 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here -Compiling md_energy.F... -Compiling kp_structure.F... cgsdv5.F:648:13: 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ @@ -79015,6 +79047,7 @@ 61 | real*8 EV,EVQ,pi,rs | ^ note: 'evq' was declared here +Compiling kp_structure.F... cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then @@ -79086,10 +79119,10 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Compiling analysis.F... Compiling orb_pop.F... Compiling orb_pop_kawai.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Compiling orb_pop_aorb.F... Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... @@ -79237,16 +79270,6 @@ 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -update_unitcell.F:15:19: - - 15 | integer r1(2),nion,nionplus3 - | ^ -note: 'r1' declared here stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -79303,6 +79326,16 @@ 798 | call ycopy(6,all_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +update_unitcell.F:15:19: + + 15 | integer r1(2),nion,nionplus3 + | ^ +note: 'r1' declared here force_fd.F:47:72: 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) @@ -79336,11 +79369,11 @@ Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... Compiling pspw_springs.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -79555,8 +79588,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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: @@ -79694,14 +79727,6 @@ Compiling lcao_new_dn.F... Compiling lcao_make_psi.F... Compiling lcao_write_psi.F... -wvfnc_new_lcao_density.F:371:29: - - 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) - | 2 -...... - 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -79734,6 +79759,14 @@ 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)). +wvfnc_new_lcao_density.F:371:29: + + 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) + | 2 +...... + 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -79750,7 +79783,6 @@ 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcaov1.F... lcao_generate_vlmatrix.F:40:72: 40 | vpsi = vlr_l(1) @@ -79792,6 +79824,7 @@ 188 | call iwrite(6,ne_excited,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling lcaov1.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lcao' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lcao' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -79868,8 +79901,8 @@ Making all in paw_basis make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_basis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_basis' -Compiling paw_small_basis.F... Compiling paw_basis.F... +Compiling paw_small_basis.F... Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] @@ -80158,8 +80191,8 @@ Making all in paw_kinetic make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_kinetic' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_kinetic' -Compiling paw_matrix_kin.F... Compiling paw_energy_kin_atom.F... +Compiling paw_matrix_kin.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_kinetic' @@ -80174,8 +80207,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_vloc' Compiling paw_energy_vloc_atom.F... -Compiling paw_vloc.F... Compiling paw_matrix_vloc.F... +Compiling paw_vloc.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_vloc' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpaw.lock @@ -80797,8 +80830,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/cpsd' Compiling paw_sd.F... -Compiling paw_inner_loop.F... Compiling paw_cpmd.F... +Compiling paw_inner_loop.F... Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... Compiling paw_output.F... @@ -80978,16 +81011,16 @@ Making all in cgsd make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/cgsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/cgsd' -Compiling paw_noit_energy.F... Compiling paw_energy.F... +Compiling paw_noit_energy.F... Compiling paw_gradient.F... Compiling paw_stress.F... Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... -Compiling paw_nominimize.F... Compiling paw_sdminimize.F... +Compiling paw_nominimize.F... Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:500:25: @@ -81046,6 +81079,16 @@ 46 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +paw_update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +paw_update_unitcell.F:15:19: + + 15 | integer r1(2),nion,nionplus3 + | ^ +note: 'r1' declared here paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) @@ -81102,16 +81145,6 @@ 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_update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -paw_update_unitcell.F:15:19: - - 15 | integer r1(2),nion,nionplus3 - | ^ -note: 'r1' declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/cell_optimize' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpaw.lock @@ -81141,8 +81174,8 @@ 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Compiling task_band.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Compiling band_energy.F... Compiling band_noit_energy.F... Compiling band_gradient.F... @@ -81167,9 +81200,9 @@ 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_energy_gradient.F... Compiling c_cgminimize.F... Compiling c_cgminimize2.F... Compiling c_cgminimizeABC.F... @@ -81212,6 +81245,16 @@ Compiling c_bybminimize2.F... Compiling c_sdminimize.F... Compiling c_nominimize.F... +band_minimizer.F:652:72: + + 652 | > 3*nion,dbl_mb(fion(1))) + | ^ +Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] +band_minimizer.F:61:25: + + 61 | integer i,k,ia,nion,vers,nbrillioun,nb,ms + | ^ +note: 'nion' was declared here c_bybminimize2.F:318:20: 283 | > dbl_mb(rho_in(1)),1, @@ -81228,16 +81271,6 @@ 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)). -band_minimizer.F:652:72: - - 652 | > 3*nion,dbl_mb(fion(1))) - | ^ -Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] -band_minimizer.F:61:25: - - 61 | integer i,k,ia,nion,vers,nbrillioun,nb,ms - | ^ -note: 'nion' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libband.lock @@ -81323,8 +81356,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/cpsd' Compiling band_sd.F... Compiling band_cpmd.F... -Compiling band_inner_loop_md.F... Compiling band_inner_loop.F... +Compiling band_inner_loop_md.F... band_inner_loop.F:389:72: 389 | > dte) @@ -81550,11 +81583,11 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/kbpp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/kbpp' Compiling cpsp_formatter_auto.F... -Compiling kbpp_band.F... Compiling borbs_formatter.F... +Compiling kbpp_band.F... Compiling kbpp_band_orb.F... -Compiling integrate_kbpp_band_local.F... Compiling setup_kbpp_band.f... +Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... Compiling kbpp_band_ray.F... @@ -81667,8 +81700,6 @@ Compiling Spherical_band.F... Compiling hghpp_band.F... Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... -Compiling integrate_kbpp_e_band_nonlocal.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -81717,55 +81748,8 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_e_band_nonlocal_new.F... +Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_nonlocal.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -81789,7 +81773,6 @@ 108 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling integrate_kbpp_e_band_local.F... rkbpp_band.F:341:22: 339 | call iwrite(2,psp_type,1) @@ -81830,10 +81813,58 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling integrate_kbpp_e_band_nonlocal_new.F... +Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... +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_ray.F... -Compiling kbpp_e_band_stress.F... -Compiling integrate_kbpp_e_band_stress_local.F... rkbpp_band.F:854:72: 854 | return @@ -81844,6 +81875,19 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here +Compiling kbpp_e_band_stress.F... +Compiling integrate_kbpp_e_band_stress_local.F... +Compiling integrate_kbpp_e_band_stress_local_new.F... +rkbpp_band.F:761:72: + + 761 | f(k)=a*vv*rho(k) + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81867,19 +81911,8 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_e_band_stress_local_new.F... Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... -rkbpp_band.F:761:72: - - 761 | f(k)=a*vv*rho(k) - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/kbpp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/kbpp' @@ -81982,6 +82015,53 @@ 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) + | 2 + 188 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:197:20: + + 187 | call iwrite(6,version,1) + | 2 +...... + 197 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:219:24: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:305:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 305 | call dwrite(6,rz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:307:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 307 | call dwrite(6,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:309:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 309 | call dwrite(6,ry,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_adjust.F:169:19: 168 | call iread(5,version,1) @@ -82076,53 +82156,6 @@ 422 | call iread(2,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:188:20: - - 187 | call iwrite(6,version,1) - | 2 - 188 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:197:20: - - 187 | call iwrite(6,version,1) - | 2 -...... - 197 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:219:24: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:305:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 305 | call dwrite(6,rz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:307:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 307 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:309:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 309 | call dwrite(6,ry,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_reformat_c_wvfnc.F:53:19: 52 | call iread(5,version,1) @@ -82267,6 +82300,14 @@ 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_semicore.F:459:32: + + 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) + | 2 +...... + 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -82299,14 +82340,6 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -82878,8 +82911,6 @@ Compiling cpsi_spin2.F... Compiling c_check.F... Compiling cpsi_read.F... -Compiling cpsi_write.F... -Compiling crho_read.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -82890,6 +82921,50 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +Compiling cpsi_write.F... +Compiling crho_read.F... +c_geodesic.F:928:25: + + 402 | > dbl_mb(ynewshift)) + | 2 +...... + 928 | > Ynew(1+(nb-1)*nbshift)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1018:25: + + 805 | > dbl_mb(tGshift),npack1, + | 2 +...... + 1018 | > tG(1+(nb-1)*nbshift),npack1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1507:30: + + 392 | > dbl_mb(vtshift), + | 2 +...... + 1507 | > dcpl_mb(Bdag), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1523:30: + + 1421 | > dbl_mb(cpsi_data_get_allptr(Vt_tag)), + | 2 +...... + 1523 | > dcpl_mb(tmp2(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1668:72: + + 1668 | denergy = denergy + denergyB + | ^ +Warning: 'denergy' is used uninitialized [-Wuninitialized] +c_geodesic.F:1594:21: + + 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag + | ^ +note: 'denergy' was declared here crho_read.F:87:25: 86 | call iread(5,version,1) @@ -82905,7 +82980,6 @@ 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling crho_write.F... BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -82922,6 +82996,85 @@ 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsi_write.F:108:26: + + 107 | call iwrite(6,version,1) + | 2 + 108 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:117:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 117 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:310:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 310 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:319:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 319 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:449:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 449 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:458:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 458 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:462:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 462 | call iwrite(37,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:465:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 465 | call iwrite(37,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:589:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 589 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:598:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 598 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -83025,194 +83178,11 @@ 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_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 crho_write.F... Compiling cpsi_new.F... Compiling v_cpsi_new.F... -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_read.F... Compiling v_cpsi_write.F... -v_cpsi_write.F:92:23: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_write.F:101:23: - - 91 | call iwrite(6,version,1) - | 2 -...... - 101 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:90:22: - - 89 | call iread(5,version,1) - | 2 - 90 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:93:22: - - 89 | call iread(5,version,1) - | 2 -...... - 93 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:103:49: - - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 102 | msglen = 3 - 103 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:109:49: - - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 109 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:203:50: - - 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) - | 2 -...... - 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling c_rho_symmetrizer.F... -c_geodesic.F:928:25: - - 402 | > dbl_mb(ynewshift)) - | 2 -...... - 928 | > Ynew(1+(nb-1)*nbshift)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1018:25: - - 805 | > dbl_mb(tGshift),npack1, - | 2 -...... - 1018 | > tG(1+(nb-1)*nbshift),npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1507:30: - - 392 | > dbl_mb(vtshift), - | 2 -...... - 1507 | > dcpl_mb(Bdag), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1523:30: - - 1421 | > dbl_mb(cpsi_data_get_allptr(Vt_tag)), - | 2 -...... - 1523 | > dcpl_mb(tmp2(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling cpsi_printeigall.F... -c_geodesic.F:1668:72: - - 1668 | denergy = denergy + denergyB - | ^ -Warning: 'denergy' is used uninitialized [-Wuninitialized] -c_geodesic.F:1594:21: - - 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag - | ^ -note: 'denergy' was declared here cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -83312,6 +83282,69 @@ 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) +crho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:90:22: + + 89 | call iread(5,version,1) + | 2 + 90 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:93:22: + + 89 | call iread(5,version,1) + | 2 +...... + 93 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:103:49: + + 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 102 | msglen = 3 + 103 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:109:49: + + 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 109 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:203:50: + + 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) + | 2 +...... + 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling c_rho_symmetrizer.F... +v_cpsi_write.F:92:23: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_write.F:101:23: + + 91 | call iwrite(6,version,1) + | 2 +...... + 101 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cpsi_printeigall.F... cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -83673,9 +83706,9 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' Compiling band_analysis.F... Compiling orb_pop_borb.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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 @@ -83746,11 +83779,11 @@ Making all in ofpw make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' Making all in minimizer -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... Compiling task_ofpw.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... @@ -83812,8 +83845,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/cpsd' Compiling ofpwsd.F... -Compiling chi_lmbda.f... Compiling inner_loop_ofpw.F... +Compiling chi_lmbda.f... inner_loop_ofpw.F:160:32: 141 | call ycopy(2*npack0,0.0d0,0,dcpl_mb(vl(1)),1) @@ -83886,37 +83919,6 @@ 89 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) @@ -83963,6 +83965,37 @@ 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +chi_read.F:73:22: + + 72 | call iread(5,version,1) + | 2 + 73 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:76:22: + + 72 | call iread(5,version,1) + | 2 +...... + 76 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:84:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 83 | msglen = 3 + 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:90:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libofpw.lock @@ -84084,92 +84117,93 @@ Compiling dcfftb.F... Compiling scfftb.F... Compiling dcfftf.F... -Compiling scfftf.F... Compiling dcffti.F... +Compiling scfftf.F... Compiling scffti.F... Compiling dcftb1.F... Compiling scftb1.F... -Compiling scftf1.F... Compiling dcftf1.F... +Compiling scftf1.F... Compiling dcfti1.F... Compiling scfti1.F... +dcfti1.F:19:72: + + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:22: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +scfti1.F:14:72: + + 14 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +scfti1.F:12:10: + + 12 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here Compiling dpssb.F... Compiling spssb.F... Compiling dpssb2.F... Compiling spssb2.F... Compiling dpssb3.F... -Compiling spssb3.F... -dpssb3.F:46:41: +dpssb2.F:25:41: - 33 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:47:43: +dpssb2.F:26:43: - 33 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + 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:48:41: +dpssb3.F:46:41: 33 | do 103 i=2,ido,2 | 2 ...... - 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 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:49:43: +dpssb3.F:47:43: 33 | do 103 i=2,ido,2 | 2 ...... - 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -scfti1.F:12:10: - - 12 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -dpssb2.F:25:41: +dpssb3.F:48:41: - 20 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 + 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb2.F:26:43: +dpssb3.F:49:43: - 20 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 + 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 spssb3.F... Compiling dpssb4.F... -dcfti1.F:19:72: - - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:22: - - 18 | if (j.le.4) ntry = ntryh(j) - | ^ -note: 'ntry' was declared here Compiling spssb4.F... Compiling dpssb5.F... +Compiling spssb5.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -84218,6 +84252,8 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dpssf.F... +Compiling spssf.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -84282,11 +84318,9 @@ 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssb5.F... -Compiling dpssf.F... -Compiling spssf.F... Compiling dpssf2.F... Compiling spssf2.F... +Compiling dpssf3.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -84303,7 +84337,6 @@ 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 dpssf3.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -84338,6 +84371,10 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf3.F... Compiling dpssf4.F... +Compiling spssf4.F... +Compiling dpssf5.F... +Compiling spssf5.F... +Compiling drfftb.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -84386,11 +84423,6 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf4.F... -Compiling dpssf5.F... -Compiling spssf5.F... -Compiling drfftb.F... -Compiling srfftb.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -84455,6 +84487,7 @@ 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling srfftb.F... Compiling drfftf.F... Compiling srfftf.F... Compiling drffti.F... @@ -84464,9 +84497,15 @@ Compiling drftf1.F... Compiling srftf1.F... Compiling drfti1.F... -Compiling dradb2.F... Compiling srfti1.F... +Compiling dradb2.F... Compiling sradb2.F... +Compiling dradb3.F... +Compiling sradb3.F... +Compiling dradb4.F... +Compiling sradb4.F... +Compiling dradb5.F... +Compiling sradb5.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -84483,10 +84522,6 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb3.F... -Compiling sradb3.F... -Compiling dradb4.F... -Compiling sradb4.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -84567,8 +84602,6 @@ 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 dradb5.F... -Compiling sradb5.F... srfti1.F:16:72: 16 | 103 ntry = ntry+2 @@ -84579,6 +84612,8 @@ 14 | 102 ntry = ntryh(j) | ^ note: 'ntry' was declared here +Compiling dradbg.F... +Compiling sradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -84643,9 +84678,14 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradbg.F... -Compiling sradbg.F... Compiling dradf2.F... +Compiling sradf2.F... +Compiling dradf3.F... +Compiling sradf3.F... +Compiling dradf4.F... +Compiling sradf4.F... +Compiling dradf5.F... +Compiling sradf5.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -84661,97 +84701,90 @@ 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf2.F... -Compiling dradf3.F... -Compiling sradf3.F... -Compiling dradf4.F... -Compiling sradf4.F... -Compiling dradf5.F... -Compiling sradf5.F... -dradf4.F:36:44: +dradf3.F:32:44: - 35 | do i = 1, ((ido - 1)/2) + 31 | do i = 1, ((ido - 1)/2) | 2 - 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 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) -dradf4.F:37:46: +dradf3.F:33:46: - 35 | do i = 1, ((ido - 1)/2) + 31 | do i = 1, ((ido - 1)/2) | 2 - 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 37 | ci2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) + 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 33 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:38:44: +dradf3.F:34:44: - 35 | do i = 1, ((ido - 1)/2) + 31 | do i = 1, ((ido - 1)/2) | 2 ...... - 38 | cr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) + 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:39:46: +dradf3.F:35:46: - 35 | do i = 1, ((ido - 1)/2) + 31 | do i = 1, ((ido - 1)/2) | 2 ...... - 39 | ci3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) + 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) -dradf4.F:40:44: +dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) | 2 -...... - 40 | cr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) + 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:41:46: +dradf4.F:37:46: 35 | do i = 1, ((ido - 1)/2) | 2 -...... - 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) + 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 37 | ci2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:32:44: +dradf4.F:38:44: - 31 | do i = 1, ((ido - 1)/2) + 35 | do i = 1, ((ido - 1)/2) | 2 - 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) +...... + 38 | cr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:33:46: +dradf4.F:39:46: - 31 | do i = 1, ((ido - 1)/2) + 35 | do i = 1, ((ido - 1)/2) | 2 - 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 33 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) +...... + 39 | ci3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:34:44: +dradf5.F:41:44: - 31 | do i = 1, ((ido - 1)/2) + 40 | do i = 1, ((ido - 1)/2) | 2 -...... - 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) + 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:35:46: +dradf4.F:40:44: - 31 | do i = 1, ((ido - 1)/2) + 35 | do i = 1, ((ido - 1)/2) | 2 ...... - 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) - | 1 + 40 | cr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) + | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:41:44: +dradf4.F:41:46: - 40 | do i = 1, ((ido - 1)/2) + 35 | do i = 1, ((ido - 1)/2) | 2 - 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 +...... + 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) + | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:42:46: @@ -84823,8 +84856,8 @@ Making all in pfft make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/pfft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/pfft' -Compiling drain.F... Compiling blktrn.F... +Compiling drain.F... Compiling fillup.F... Compiling mapfil.F... Compiling mapchk.F... @@ -84835,13 +84868,13 @@ Compiling igdiff.F... Compiling lstcnt.F... Compiling lstind.F... -Compiling pfft3d.F... Compiling pfft.F... +Compiling pfft3d.F... Compiling prfft3.F... Compiling prfft.F... Compiling prffti.F... -Compiling mfftc1.F... Compiling chk3d.F... +Compiling mfftc1.F... Compiling mfftr1.F... Compiling mcfftr.F... Compiling mrfftr.F... @@ -84903,13 +84936,6 @@ Compiling ana_groups.F... Compiling ana_hbond.F... Compiling ana_index.F... -Compiling ana_init.F... -Compiling ana_inirms.F... -Compiling ana_initx.F... -Compiling ana_input.F... -Compiling ana_pltgrd.F... -Compiling ana_rama.F... -Compiling ana_rdhdr.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -84925,10 +84951,19 @@ 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_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... Compiling ana_rdfram.F... Compiling ana_rdref.F... Compiling ana_rdtop.F... +Compiling ana_report.F... +Compiling ana_rmsdev.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -84937,7 +84972,6 @@ 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling ana_report.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -84945,8 +84979,6 @@ 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_rmsdev.F... -Compiling ana_rtdbin.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -84955,10 +84987,6 @@ 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_select.F... -Compiling ana_sizref.F... -Compiling ana_tag.F... -Compiling ana_task.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -84969,6 +84997,11 @@ 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... +Compiling ana_task.F... Compiling ana_torsion.F... Compiling ana_wtfram.F... ana_tag.F:124:29: @@ -84982,7 +85015,6 @@ 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.) @@ -84998,6 +85030,7 @@ 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ana_covar.F... Compiling analyz.F... ana_groups.F:424:24: @@ -85249,6 +85282,7 @@ Compiling cf_rdgeom.F... Compiling cf_shake.F... Compiling cf_grid.F... +Compiling cf_rdtop.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) @@ -85257,7 +85291,7 @@ 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling cf_rdtop.F... +Compiling cf_uhop.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -85274,7 +85308,6 @@ 472 | call ga_brdcst(mcf_69,iffld,numbi,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling cf_uhop.F... Compiling pme_init.F... cf_init.F:520:28: @@ -85703,11 +85736,10 @@ Compiling read_drdy_rtdb.F... Compiling rgener.F... Compiling ratoms.F... -Compiling rpath.F... Compiling rstat.F... +Compiling rpath.F... Compiling rgeom.F... Compiling rgsad.F... -Compiling rphwrt.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -85716,6 +85748,7 @@ 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling rphwrt.F... Compiling drdy_sort.F... Compiling react.F... Compiling potset_nwchem.F... @@ -85738,14 +85771,6 @@ Compiling mxlneq.F... Compiling pmclqa.F... Compiling path.F... -Compiling path2.F... -Compiling pot1.F... -Compiling euler.F... -Compiling pmlqa.F... -Compiling dsdt.F... -Compiling pmcube.F... -Compiling rsp.F... -Compiling fdiag.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -85754,6 +85779,14 @@ 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 projct.F... Compiling pythag.F... @@ -85860,12 +85893,12 @@ Compiling task_qmmm_gradient.F... Compiling mm_interface.F... Compiling qmmm_link.F... -Compiling qmmm_lbfgsb.F... Compiling qmmm_data.F... +Compiling qmmm_lbfgsb.F... Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... -Compiling qmmm_main.F... Compiling qmmm_check_forces.F... +Compiling qmmm_main.F... Compiling qmmm_bq.F... Compiling qmmm_esp.F... qmmm_main.F:72:54: @@ -85889,7 +85922,6 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -Compiling qmmm_cons.F... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -85898,9 +85930,7 @@ 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_geom.F... -Compiling qmmm_bq_data.F... -Compiling task_qmmm_optimize.F... +Compiling qmmm_cons.F... qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -85930,7 +85960,9 @@ 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... +Compiling qmmm_geom.F... +Compiling qmmm_bq_data.F... +Compiling task_qmmm_optimize.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -85955,9 +85987,9 @@ 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)). +Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... Compiling mm_utils.F... -Compiling qmmm_input.F... qmmm_utils.F:105:72: 105 | do i=1,im @@ -85968,6 +86000,38 @@ 101 | integer im | ^ note: 'im' was declared here +qmmm_esp.F:182:36: + + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 +...... + 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmmm_esp.F:605:34: + + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 +...... + 605 | > mt_dbl,n,dbl_mb(i_epot))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_qmmm_energy.F:1051:32: + + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 +...... + 1051 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_energy.F:604:54: + + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_output.F:70:43: 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then @@ -85992,6 +86056,19 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling qmmm_input.F... +qmmm_cons.F:230:28: + + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 +...... + 230 | + mt_int,nr,int_mb(i_ires))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling qmmm_pes.F... +Compiling qmmm_property.F... +Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.F... qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -86013,48 +86090,6 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -task_qmmm_energy.F:1051:32: - - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 -...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_esp.F:182:36: - - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 -...... - 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_esp.F:605:34: - - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 -...... - 605 | > mt_dbl,n,dbl_mb(i_epot))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmmm_pes.F... -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)). task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -86079,8 +86114,14 @@ 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_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -86119,14 +86160,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_pes.F:112:28: - - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -86284,26 +86317,6 @@ 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_fep.F:828:72: - - 828 | tsum = taver*ns - | ^ -Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:791:28: - - 791 | double precision taver - | ^ -note: 'taver' was declared here -task_qmmm_fep.F:903:72: - - 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) - | ^ -Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:786:23: - - 786 | integer in,nf,nf0 - | ^ -note: 'nf0' was declared here qmmm_geom.F:703:28: 703 | > 0, @@ -86338,6 +86351,26 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) +task_qmmm_fep.F:828:72: + + 828 | tsum = taver*ns + | ^ +Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:791:28: + + 791 | double precision taver + | ^ +note: 'taver' was declared here +task_qmmm_fep.F:903:72: + + 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) + | ^ +Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:786:23: + + 786 | integer in,nf,nf0 + | ^ +note: 'nf0' was declared here task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -86419,8 +86452,8 @@ Compiling qmd_driver.F... Compiling qmd_main.F... Compiling qmd_input.F... -Compiling task_qmd.F... Compiling qmd_start.F... +Compiling task_qmd.F... Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... @@ -86443,9 +86476,6 @@ 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmd_write_rst.F... -Compiling qmd_write_trj.F... -Compiling qmd_ran1.F... qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -86454,8 +86484,6 @@ 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_gasdev.F... -Compiling qmd_randomize.F... qmd_init.F:86:55: 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -86480,6 +86508,11 @@ 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_trj.F... +Compiling qmd_write_rst.F... +Compiling qmd_ran1.F... +Compiling qmd_gasdev.F... +Compiling qmd_randomize.F... Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... @@ -86495,10 +86528,6 @@ 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... -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)) @@ -86523,14 +86552,6 @@ 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmd_namd_input.F:46:52: - - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -86539,8 +86560,20 @@ 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_namd_input.F... +Compiling qmd_set_den.F... +Compiling qmd_coords_vels.F... +Compiling qmd_civecs_read.F... Compiling qmd_property.F... Compiling qmd_ext.F... +qmd_namd_input.F:46:52: + + 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libqmd.lock @@ -86603,8 +86636,8 @@ Compiling tce_energy.F... Compiling tce_energy_fragment.F... Making all in include -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' (standard_in) 1: syntax error tce_energy_fragment.F:70:56: @@ -86817,17 +86850,14 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' Compiling tce_tile.F... Compiling tce_ao1e.F... -Compiling tce_ao2e.F... Compiling tce_mo1e.F... +Compiling tce_ao2e.F... Compiling tce_filename.F... Compiling createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... Compiling dratoga.F... Compiling gatodra.F... -Compiling gatoeaf.F... -Compiling get_block.F... -Compiling put_block.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -86836,6 +86866,7 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling gatoeaf.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -86846,13 +86877,23 @@ 22 | integer i,j | ^ note: 'j' was declared here +Compiling get_block.F... +Compiling put_block.F... Compiling add_block.F... Compiling tce_tidy.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling sf_test.F... +Compiling hbar.F... +Compiling tce_mo2e.F... +Compiling tce_mo1e_offset.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -86863,26 +86904,33 @@ 21 | integer i,j | ^ note: 'j' was declared here -Compiling sf_test.F... -Compiling hbar.F... -Compiling tce_mo2e.F... -Compiling tce_mo1e_offset.F... +tce_tile.F:357:72: + + 357 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile.F:68:23: + + 68 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +add_block.F:29:17: + + 29 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... Compiling tce_guess_t1.F... Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_print_x2.F... Compiling tce_residual_t1.F... Compiling tce_residual_t2.F... Compiling tce_residual_t3.F... Compiling tce_residual_t4.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling ma_pack.F... Compiling sf_print.F... Compiling ma_print_compact.F... @@ -86890,31 +86938,20 @@ Compiling copyfile.F... Compiling ddotfile.F... Compiling daxfile.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling daxpyfile.F... Compiling dscalfile.F... -tce_tile.F:357:72: - - 357 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile.F:68:23: - - 68 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here +Compiling tce_diis.F... +Compiling tce_diis_init.F... Compiling tce_aod1.F... Compiling tce_nud1.F... +Compiling tce_diis_switch.F... Compiling tce_mod1.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... -Compiling tce_mod1_offset_new.F... -Compiling tce_eom_init.F... -Compiling tce_eom_tidy.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... +Compiling tce_jacobi_t2.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -86923,14 +86960,34 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_mod1_offset_new.F... +Compiling tce_eom_init.F... +Compiling tce_eom_tidy.F... +Compiling tce_jacobi_t3.F... Compiling tce_eom_xdiagon.F... +Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l3.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... Compiling tce_t3_offset.F... +Compiling tce_jacobi_y1.F... Compiling tce_t4_offset.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... Compiling tce_x1_offset.F... +Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_t3a.F... Compiling tce_x2_offset.F... +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.F... Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... @@ -86941,6 +86998,8 @@ Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling put_hash_block.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... @@ -86948,8 +87007,10 @@ Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_ao2e_cholesky_2d.F... +Compiling tce_ao2e_cholesky_4d.F... +Compiling e2_offset_2_offset.F... +Compiling get_block_ind.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -86958,20 +87019,16 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_ao2e_cholesky_4d.F... -Compiling e2_offset_2_offset.F... -Compiling get_block_ind.F... Compiling get_block_ind_sf.F... Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/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-7.2.3/build-mpich/lib/LINUX64/libtce.a Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop.F... -Compiling tce_mo2e_zones_4a_disk_2s_new.F... -Compiling tce_restart.F... -Compiling tce_restart_triples.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87032,7 +87089,15 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_restart_quadruples.F... +echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +Making all in diis2 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' +Compiling tce_mo2e_zones_4a_disk_ga_chop.F... +Compiling tce_mo2e_zones_4a_disk_2s_new.F... +Compiling tce_restart.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -87083,6 +87148,9 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here +Compiling tce_restart_triples.F... +Compiling tce_restart_quadruples.F... +Compiling tce_dens_hh_offset.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87143,6 +87211,7 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +Compiling tce_dens_hp_offset.F... tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -87153,7 +87222,6 @@ 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_dens_hh_offset.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -87204,9 +87272,7 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... -Compiling tce_diis.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -87217,41 +87283,32 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... -Compiling tce_diis_tidy.F... -Compiling tce_jacobi_t1.F... -Compiling tce_jacobi_t2.F... Compiling get_mo_rdm_hp.F... -Compiling tce_jacobi_t3.F... Compiling get_mo_rdm_ph.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... Compiling get_mo_rdm_pp.F... -Compiling tce_jacobi_l2.F... +Compiling tce_diis2.F... +Compiling tce_jacobi_tr1.F... Compiling ao_rdm_write.F... Compiling tce_prop_start.F... Compiling tce_property.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... -Compiling tce_jacobi_x1.F... Compiling tce_diagnose_t1.F... -Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... -Compiling tce_jacobi_x4.F... Compiling tce_fourindex_driver.F... -Compiling tce_jacobi_y1.F... Compiling tce_fock_create.F... Compiling tce_multipole_create.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... -Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_tr2.F... +Compiling tce_jacobi_tr3.F... Compiling tce_reference_check.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... +Compiling tce_jacobi_tr4.F... Compiling tce_fourindex_cleanup.F... +Compiling tce_fock_destroy.F... +Compiling tce_multipole_destroy.F... +Compiling tce_jacobi_lr1.F... +Compiling tce_jacobi_lr2.F... +Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_lr4.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87260,9 +87317,6 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_fock_destroy.F... -Compiling t2_2_y2.F... -Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... @@ -87279,15 +87333,15 @@ Compiling tce_clone_x2.F... Compiling tce_clone_x3.F... Compiling tce_clone_x4.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Compiling tce_clone_y1.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Compiling tce_clone_y2.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... Compiling tce_t1_offset_new.F... Compiling tce_t2_offset_new.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_t3_offset_new.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_t4_offset_new.F... Compiling tce_x1_offset_new.F... Compiling tce_x2_offset_new.F... @@ -87302,11 +87356,19 @@ Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/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 Compiling tce_ccsd_lambda_driver.F... Compiling tce_ccsdt_lambda_driver.F... Compiling tce_ccsdtq_lambda_driver.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... +echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' +Making all in gradients +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' Compiling tce_ccsdtq_response_driver.F... Compiling tce_ccsd_symm_polar.F... Compiling tce_ccsdt_symm_polar.F... @@ -87322,6 +87384,7 @@ 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_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -87370,18 +87433,7 @@ 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mo2e_disk.F... Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_mo2e_incore_2eorb_split.F... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/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-7.2.3/build-mpich/lib/LINUX64/libtce.a -echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -Making all in diis2 tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -87392,7 +87444,6 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -87403,11 +87454,11 @@ 42 | logical rohf | ^ note: 'rohf' was declared here +Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... Compiling tce_mo2e_hybrid_2eorb_split.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_mo2e_2emet4.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -87418,26 +87469,8 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -tce_mo2e_2emet3.F:572:72: - - 572 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3.F:76:34: - - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -tce_mo2e_2emet3_n5.F:602:72: - - 602 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:34: - - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here +Compiling tce_mo2e_2emet3.F... +Compiling tce_mo2e_2emet3_n5.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -87458,18 +87491,6 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_2emet4.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' -Compiling tce_mo2e_2emet4_n5.F... tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -87490,8 +87511,45 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... +Compiling tce_mo2e_2emet4.F... +tce_mo2e_2emet3.F:572:72: + + 572 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet3.F:76:34: + + 76 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_mo2e_2emet4_n5.F... +Compiling tce_gradient.F... +tce_mo2e_2emet3_n5.F:602:72: + + 602 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet3_n5.F:76:34: + + 76 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +tce_gradient.F:325:54: + + 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then + | 2 +...... + 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +tce_gradient.F:940:54: + + 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) + | 2 +...... + 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -87512,7 +87570,16 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling cc2_energy.F... +tce_mo2e_2emet4.F:578:72: + + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4.F:82:34: + + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -87523,26 +87590,20 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... +Compiling cc2_energy.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... -Compiling tce_diis2.F... -tce_dgeev.F:402:72: - - 402 | WORK( 1 ) = MAXWRK - | ^ -Warning: 'maxwrk' may be used uninitialized [-Wmaybe-uninitialized] -tce_dgeev.F:124:37: - - 124 | $ MAXB, MAXWRK, MINWRK, NOUT - | ^ -note: 'maxwrk' was declared here -Compiling tce_jacobi_tr1.F... -Compiling tce_jacobi_tr2.F... -Compiling tce_jacobi_tr3.F... Compiling tce_schmidt.F... Compiling tensor_read_write.F... +Compiling ccsd_energy.F... +Compiling tce_diis_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_t2a_offset.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -87559,50 +87620,61 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_jacobi_tr4.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling tce_jacobi_lr1.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... -Compiling tce_jacobi_lr4.F... -Compiling tce_t2a_offset.F... +tce_dgeev.F:402:72: + + 402 | WORK( 1 ) = MAXWRK + | ^ +Warning: 'maxwrk' may be used uninitialized [-Wmaybe-uninitialized] +tce_dgeev.F:124:37: + + 124 | $ MAXB, MAXWRK, MINWRK, NOUT + | ^ +note: 'maxwrk' was declared here Compiling tce_x2a_offset.F... +Compiling ccsd_left.F... Compiling new_ga4ind_N5.F... +Compiling ccsd_gradient.F... +Compiling ccsd_1pdm_hh_mo.F... +Compiling ccsd_1pdm_pp_mo.F... Compiling new4ind_N5_osu.F... +Compiling ccsd_1pdm_hp_mo.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling ccsd_1pdm_ph_mo.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... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -tce_mo2e_zones_4a_disk_ga_act.F:738:72: +Compiling ccsd_2pdm_hhhh_mo.F... +Compiling tce_eom_yguess.F... +Compiling ma_transpose.F... +Compiling ccsd_2pdm_hhhp_mo.F... +tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - 738 | key_end(i)=ibuba + 753 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_act.F:86:34: +tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: - 86 | integer imaxp12,istart,ibuba,sumx + 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: +tce_mo2e_zones_4a_disk_ga_act.F:738:72: - 753 | key_end(i)=ibuba + 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: +tce_mo2e_zones_4a_disk_ga_act.F:86:34: - 91 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling ccsd_2pdm_hhpp_mo.F... +Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... +Compiling ccsd_2pdm_hppp_mo.F... tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -87623,46 +87695,6 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/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-7.2.3/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' -Making all in gradients -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' -Compiling tce_gradient.F... -Compiling ccsd_energy.F... -Compiling ccsd_left.F... -Compiling ccsd_gradient.F... -Compiling ccsd_1pdm_hh_mo.F... -Compiling ccsd_1pdm_pp_mo.F... -Compiling ccsd_1pdm_hp_mo.F... -Compiling ccsd_1pdm_ph_mo.F... -Compiling ccsd_2pdm_hhhh_mo.F... -Compiling ccsd_2pdm_hhhp_mo.F... -Compiling ccsd_2pdm_hhpp_mo.F... -Compiling ccsd_2pdm_hphh_mo.F... -tce_gradient.F:325:54: - - 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tce_gradient.F:940:54: - - 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_2pdm_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... @@ -87677,6 +87709,7 @@ Compiling zvec_x_a_f_a.F... Compiling zvec_x_a_f_b.F... Compiling zvec_x_b_a_a.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' Compiling zvec_x_b_a_b.F... Compiling zvec_x_b_b_a.F... Compiling zvec_x_b_b_b.F... @@ -87730,8 +87763,8 @@ 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... @@ -87747,8 +87780,8 @@ Compiling put_2pdm_hphh.F... Compiling put_2pdm_hphp.F... Compiling put_2pdm_hppp.F... -Compiling put_2pdm_pphp.F... Compiling put_2pdm_pphh.F... +Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... Compiling tce_1pdm_offset.F... Compiling put_1pdm_hh.F... @@ -87768,8 +87801,6 @@ 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)) @@ -87778,53 +87809,55 @@ 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... -eomccsd_left.F:96:72: +eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:26: +eomccsd_energy.F:26:26: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_left.F:97:72: +eomccsd_energy.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:32: +eomccsd_energy.F:26:32: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'wall' declared here -eomccsd_energy.F:96:72: +eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:26: +eomccsd_left.F:37:26: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_energy.F:97:72: +eomccsd_left.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:32: +eomccsd_left.F:37:32: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'wall' declared here Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... Compiling eomccsd_2pdm_hhhp_mo.F... Compiling eomccsd_2pdm_hhpp_mo.F... -Compiling eomccsd_2pdm_hphh_mo.F... Compiling eomccsd_2pdm_hphp_mo.F... +Compiling eomccsd_2pdm_hphh_mo.F... Compiling eomccsd_2pdm_hppp_mo.F... Compiling eomccsd_2pdm_pphh_mo.F... Compiling eomccsd_2pdm_pphp_mo.F... @@ -87850,9 +87883,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd' Compiling ccsd_e.F... Compiling ccsd_t1.F... +Compiling ccsd_t2.F... Compiling cc2_t1.F... Compiling cc2_t2.F... -Compiling ccsd_t2.F... Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... Compiling ccsd_1prdm_hp.F... @@ -87978,6 +88011,7 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling ccsdt2_q_left.F... ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -87988,8 +88022,10 @@ 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) @@ -88000,29 +88036,9 @@ 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... -Compiling ccsd_t_restart.F... -ccsd_t_restart.F:82:21: - - 59 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 82 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_t_restart.F:87:23: - - 62 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 87 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). 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) @@ -88043,10 +88059,27 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +Compiling ccsd_t_restart.F... Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... +ccsd_t_restart.F:82:21: + + 59 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 82 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_t_restart.F:87:23: + + 62 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 87 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_t_transpose.F... Compiling offl_ccsd_t_doubles_l.F... Compiling ccsd_t_kernels_omp.F... @@ -88077,7 +88110,6 @@ Compiling cr_s_m3.F... Compiling cr_eomccsd_t_n2.F... Compiling cr_eomccsd_t_n2_1.F... -Compiling cr_eomccsd_t_n2_1_1.F... 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) @@ -88098,6 +88130,7 @@ 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) @@ -88183,8 +88216,8 @@ Compiling cr_eomccsd_t_n2_4_1_3_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_3_1.F... Compiling cr_eomccsd_t_n2_4_1_4.F... -Compiling cr_eomccsd_t_n2_4_2_1.F... Compiling cr_eomccsd_t_n2_4_2.F... +Compiling cr_eomccsd_t_n2_4_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2.F... Compiling cr_eomccsd_t_n2_4_2_2_1.F... @@ -88350,26 +88383,6 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb2.F:295:72: - - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:82:22: - - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) - | ^ -note: 'k_right1' declared here -emb2.F:308:72: - - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:22: - - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) - | ^ -note: 'k_right2' declared here emb1.F:288:72: 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88380,16 +88393,6 @@ 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb2.F:317:72: - - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:19: - - 81 | integer k_den,l_den - | ^ -note: 'k_den' 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) @@ -88400,16 +88403,6 @@ 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb2.F:313:72: - - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:92:20: - - 92 | integer k_den0,l_den0 - | ^ -note: 'k_den0' declared here emb1.F:312:72: 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88420,31 +88413,16 @@ 79 | integer k_den,l_den | ^ note: 'k_den' declared here -emb2.F:326:72: - - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] 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:129:20: - - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe - | ^ -note: 'k_c2vs' declared here emb1.F:89:20: 89 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb2.F:341:72: - - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c1v' is used uninitialized [-Wuninitialized] emb1.F:321:72: 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88455,11 +88433,6 @@ 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb2.F:131:25: - - 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) @@ -88470,6 +88443,66 @@ 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) + | ^ +Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] +emb2.F:82:22: + + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + | ^ +note: 'k_right1' declared here +emb2.F:308:72: + + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right2' is used uninitialized [-Wuninitialized] +emb2.F:83:22: + + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + | ^ +note: 'k_right2' declared here +emb2.F:317:72: + + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den' is used uninitialized [-Wuninitialized] +emb2.F:81:19: + + 81 | integer k_den,l_den + | ^ +note: 'k_den' declared here +emb2.F:313:72: + + 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] +emb2.F:92:20: + + 92 | integer k_den0,l_den0 + | ^ +note: 'k_den0' declared here +emb2.F:326:72: + + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] +emb2.F:129:20: + + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + | ^ +note: 'k_c2vs' declared here +emb2.F:341:72: + + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_c1v' is used uninitialized [-Wuninitialized] +emb2.F:131:25: + + 131 | integer l_c1v,k_c1v + | ^ +note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/emb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/emb' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -88569,8 +88602,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mbpt2' Compiling mbpt2_e.F... Compiling mbpt2_t1.F... -Compiling mbpt2_t2_b.F... Compiling mbpt2_t2.F... +Compiling mbpt2_t2_b.F... Compiling mbpt2_t3.F... Compiling mbpt2_t1_sd.F... Compiling mbpt2_t2_sd.F... @@ -88917,8 +88950,8 @@ Compiling OFFSET_ccsdt_t3_4_1.F... Compiling ccsdt_t3_4_2.F... Compiling ccsdt_t3_4_3.F... -Compiling ccsdt_t3_5_1.F... Compiling ccsdt_t3_5.F... +Compiling ccsdt_t3_5_1.F... Compiling OFFSET_ccsdt_t3_5_1.F... Compiling ccsdt_t3_5_2.F... Compiling ccsdt_t3_5_2_1.F... @@ -88966,8 +88999,8 @@ 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... +Compiling ccsdt_t3a_1_2_2_2.F... Compiling ccsdt_t3a_1_3.F... Compiling ccsdt_t3a_1_3_1.F... Compiling OFFSET_ccsdt_t3a_1_3_1.F... @@ -89009,8 +89042,8 @@ Compiling ccsdt_t3a_5.F... Compiling ccsdt_t3a_5_1.F... Compiling OFFSET_ccsdt_t3a_5_1.F... -Compiling ccsdt_t3a_5_2.F... Compiling ccsdt_t3a_5_2_1.F... +Compiling ccsdt_t3a_5_2.F... Compiling OFFSET_ccsdt_t3a_5_2_1.F... Compiling ccsdt_t3a_5_2_2.F... Compiling ccsdt_t3a_5_3.F... @@ -89296,8 +89329,8 @@ Compiling ccsdt_lambda1_14_9_1_1.F... Compiling OFFSET_ccsdt_lambda1_14_9_1_1.F... Compiling ccsdt_lambda1_15.F... -Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_1.F... +Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_2.F... Compiling ccsdt_lambda1_15_3.F... Compiling ccsdt_lambda1_15_3_1.F... @@ -89369,8 +89402,8 @@ Compiling ccsdt_lambda1_21_2_1_1.F... Compiling OFFSET_ccsdt_lambda1_21_2_1_1.F... Compiling ccsdt_lambda2.F... -Compiling ccsdt_lambda2_2.F... Compiling ccsdt_lambda2_1.F... +Compiling ccsdt_lambda2_2.F... Compiling ccsdt_lambda2_2_1.F... Compiling OFFSET_ccsdt_lambda2_2_1.F... Compiling ccsdt_lambda2_2_2.F... @@ -89592,8 +89625,8 @@ Compiling eomccsdt_density1_4_2_1.F... Compiling eomccsdt_density1_4_2.F... Compiling eomccsdt_density1_4.F... -Compiling eomccsdt_density1_5_10_1.F... Compiling eomccsdt_density1_5_10_2_1.F... +Compiling eomccsdt_density1_5_10_1.F... Compiling eomccsdt_density1_5_10_2_2_1.F... Compiling eomccsdt_density1_5_10_2_2_2.F... Compiling eomccsdt_density1_5_10_2_2.F... @@ -90113,6 +90146,17 @@ Compiling tce_mrcc_mo2e.F... Compiling tce_mrcc_ao2e.F... Compiling tce_subnxtask.F... +Compiling tce_mrcc_sublock.c... +tce_subnxtask.F:85:72: + + 85 | end + | ^ +Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] +tce_subnxtask.F:1:32: + + 1 | integer function nxtasksub(nproc,ichunk,p_handle) + | ^ +note: '__result_nxtasksub' was declared here tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -90121,11 +90165,12 @@ 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mrcc_sublock.c... Compiling eaf_mrcc.F... Compiling tce_t3ac_offset.F... Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... +Compiling tce_mrcc_force_orben.F... +Compiling tce_mrcc_diis_init.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -90147,18 +90192,6 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -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_force_orben.F... -Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... @@ -90167,7 +90200,6 @@ Compiling tce_mrcc_daxfile.F... Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... -Compiling tce_jacobi_sub_t2.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -90184,7 +90216,13 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... +Compiling tce_mrcc_c1_offset.F... +Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... +Compiling tce_mrcc_mul_1.F... +Compiling tce_mrcc_mul_2.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -90195,20 +90233,11 @@ 45 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_mrcc_c1_offset.F... -Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c2_offset.F... -Compiling tce_mrcc_mul_1.F... -Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... Compiling tce_mrcc_diis_new.F... Compiling tce_mrcc_create_cas1.F... Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -90239,15 +90268,11 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' +Making all in ccsd +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' -Compiling mr_ccsd_e.F... -Compiling mr_ccsd_t1.F... -Compiling mr_ccsd_t2.F... -Compiling mr_ccsd_dcl.F... -Compiling T2_C2_1.F... -Compiling T2_C2.F... -Compiling T2_pg_C2_1.F... -Compiling T2_pg_C2.F... tce_mrcc_heff.F:1621:28: 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN @@ -90258,6 +90283,14 @@ 1506 | INTEGER count | ^ note: 'count' was declared here +Compiling mr_ccsd_e.F... +Compiling mr_ccsd_t1.F... +Compiling mr_ccsd_t2.F... +Compiling mr_ccsd_dcl.F... +Compiling T2_C2_1.F... +Compiling T2_C2.F... +Compiling T2_pg_C2_1.F... +Compiling T2_pg_C2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' @@ -90396,8 +90429,8 @@ Compiling mm_data.F... Compiling mm_coords.F... Compiling mm_vdw.F... -Compiling mm_bond.F... Compiling mm_bond_coords.F... +Compiling mm_bond.F... Compiling mm_link.F... Compiling mm_geom.F... Compiling mm_vdw_coords.F... @@ -90412,6 +90445,14 @@ 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)) @@ -90425,14 +90466,6 @@ 143 | & call errquit("error getting crdparm "//pname,0 -1) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -mm_link.F:550:49: - - 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) - | 2 -...... - 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mm_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) @@ -90716,8 +90749,8 @@ Compiling dimqm_iterative.F... Compiling qmr_real.F... Compiling qmr_complex.F... -Compiling matvecComplex.F... Compiling matvecReal.F... +Compiling matvecComplex.F... Compiling dimqm_EqmE.F... dimqm_input.F:159:55: @@ -90727,14 +90760,6 @@ 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)). -dimpar_input.F:265:38: - - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmr_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -90743,14 +90768,6 @@ 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -matvecComplex.F:63:62: - - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling t2.F... matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -90758,32 +90775,6 @@ 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pphilo.F... -dimqm_prep.F:238:33: - - 235 | $ mt_int, 1, iexp)) - | 2 -...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dimqm_prep.F:68:63: - - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_prep.F:174:52: - - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 -...... - 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dimqm_fldpot.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -90818,6 +90809,48 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dimpar_input.F:265:38: + + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +matvecComplex.F:63:62: + + 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +dimqm_prep.F:238:33: + + 235 | $ mt_int, 1, iexp)) + | 2 +...... + 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dimqm_prep.F:68:63: + + 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) + | 1 +...... + 235 | $ mt_int, 1, iexp)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_prep.F:174:52: + + 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) + | 2 +...... + 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling t2.F... +Compiling pphilo.F... +Compiling dimqm_fldpot.F... Compiling dimqm_EqmN.F... Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... @@ -90826,9 +90859,6 @@ 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... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -90837,7 +90867,9 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -Compiling seeded_qmr_real_augment.F... +Compiling dimqm_lclfld.F... +Compiling seeded_qmr_real.F... +Compiling qmr_seed_real.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -90846,17 +90878,9 @@ 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). +Compiling seeded_qmr_real_augment.F... Compiling dimqm_tidy.F... Compiling qmr_seed_complex.F... -Compiling seeded_qmr_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)) @@ -90865,6 +90889,7 @@ 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... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -90922,6 +90947,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling dimqm_broadcast.F... +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)) @@ -90938,10 +90965,16 @@ 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... Compiling dim_getv.F... Compiling dim_tabcd.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)). dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -90950,8 +90983,6 @@ 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_eval_fnl.F... -Compiling dim_grid_quadv0.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -90968,7 +90999,16 @@ 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_grid_quadv0a.F... +dimqm_broadcast.F:33:32: + + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 +...... + 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dim_eval_fnl.F... +Compiling dim_grid_quadv0.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -90992,19 +91032,20 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_broadcast.F:33:32: - - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 -...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... Compiling dimqm_util.F... Compiling dimqm_addop_uhf.F... +dimqm_util.F:73:57: + + 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -91018,14 +91059,6 @@ 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) | 1 Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) -dimqm_util.F:73:57: - - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_rohf.F:136:59: 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) @@ -91149,10 +91182,10 @@ Compiling ga_chol_inv_seq.F... Compiling gw_input.F... Compiling gw_defaults.F... -Compiling gw_init.F... Compiling gw_finalize.F... -Compiling gw_memory.F... +Compiling gw_init.F... Compiling gw_vxc.F... +Compiling gw_memory.F... Compiling gw_donewton.F... Compiling gw_cdgw.F... Compiling gw_cdgw_buildin.F... @@ -91205,6 +91238,8 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling gw_cdgw_graph.F... +Compiling gw_analytic.F... gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -91236,8 +91271,6 @@ 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling gw_cdgw_graph.F... -Compiling gw_analytic.F... Compiling gw_analytic_newton.F... Compiling gw_analytic_graph.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' @@ -91273,17 +91306,18 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling gw_ri_init.F... -Compiling gw_invdiag.F... Compiling gw_tools.F... +Compiling gw_invdiag.F... Compiling gw_analytic_wmn.F... Compiling gw_analytic_sigmac.F... Compiling gw_analytic_addrpa.F... Compiling gw_analytic_ovscale.F... Compiling gw_analytic_rpa.F... -Compiling gw_analytic_scalxpy.F... Compiling gw_analytic_sigmac_graph.F... +Compiling gw_analytic_scalxpy.F... Compiling gw_minres.F... Compiling gw_cdgw_buildrn_graph.F... +Compiling gw_cdgw_buildiw.F... gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -91312,7 +91346,6 @@ 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_buildiw.F... Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildpi.F... Compiling gw_cdgw_buildrn_minres.F... @@ -91324,16 +91357,6 @@ 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_ri_init.F:188:72: - - 188 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_ri_init.F:31:39: - - 31 | integer g_3ceris,shlo,shhi,offset,ld - | ^ -note: 'offset' was declared here gw_cdgw_buildrn_minres.F:192:72: 192 | $ (0.5d0/(temp - arg))**2) ) @@ -91364,6 +91387,16 @@ 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:31:39: + + 31 | integer g_3ceris,shlo,shhi,offset,ld + | ^ +note: 'offset' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libgwmol.lock @@ -91397,13 +91430,13 @@ Compiling ydot.F... Compiling ygemm.F... Compiling ygemv.F... -Compiling ygesv.F... Compiling iyamax.F... +Compiling ygesv.F... +Compiling ygesvd.F... Compiling yaxpy.F... Compiling yspsvx.F... -Compiling ysyev.F... -Compiling ygesvd.F... Compiling yposv.F... +Compiling ysyev.F... Compiling ysyevd.F... Compiling yger.F... Compiling yrot.F... @@ -91424,9 +91457,9 @@ Compiling ylagtf.F... Compiling ylagts.F... Compiling yasum.F... +Compiling ypotrf.F... Compiling ypotri.F... Compiling ysygv.F... -Compiling ypotrf.F... Compiling ygeev.F... Compiling ygeevx.F... Compiling ygels.F... @@ -91434,8 +91467,8 @@ Compiling ygtsv.F... Compiling ypftrf.F... Compiling ypftri.F... -Compiling ytfsm.F... Compiling ygetrf.F... +Compiling ytfsm.F... Compiling ygetri.F... Compiling ygetrs.F... Compiling ifily.F... @@ -91443,8 +91476,8 @@ Compiling jaxpy.F... Compiling jgemm.F... Compiling jheev.F... -Compiling jdotc.F... Compiling jcopy.F... +Compiling jdotc.F... Compiling ijamax.F... Compiling jgesvd.F... Compiling jgeev.F... @@ -91495,8 +91528,8 @@ make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' Compiling util_module_avail.F... -Compiling util_nwchem_version.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-7.2.3/build-mpich/src/util' @@ -95097,7 +95130,7 @@ converting tce_mrcc_ao2e.F to 32-bit integers for BLAS/LAPACK converting tce_subnxtask.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 32-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.157023 +Could not open file: tce_mrcc_sublock.F.3026868 converting eaf_mrcc.F to 32-bit integers for BLAS/LAPACK converting tce_t3ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 32-bit integers for BLAS/LAPACK @@ -95646,7 +95679,7 @@ copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/nwchem) with 1 processors - verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations + verifying output ... R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/mp2_scs_n2/mp2_scs_n2 @@ -96189,11 +96222,11 @@ dh_md5sums dh_builddeb dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-7_all.deb'. +dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.3-7_amd64.deb'. dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.3-7_amd64.deb'. -dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-7_all.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-7_amd64.deb'. dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-7_amd64.deb'. -dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.3-7_amd64.deb'. +dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-7_all.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-7_amd64.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.3-7_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -96201,12 +96234,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/1219633/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1219633/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/2569025 and its subdirectories -I: Current time: Sun Feb 1 21:13:02 -12 2026 -I: pbuilder-time-stamp: 1770023582 +I: removing directory /srv/workspace/pbuilder/1219633 and its subdirectories +I: Current time: Tue Dec 31 18:25:59 +14 2024 +I: pbuilder-time-stamp: 1735619159